SIMILAR PATTERNS OF AMINO ACIDS FOR 3QFX_B_CP6B702_1

List of similar pattern of amino acids derived from ASSAM search

Hit pattern: 3D amino acid arrangements similar to known drug binding site
Query pattern: Residues from known binding site for annotated drug that match the hit pattern

(Click link on the last column to view superposed patterns of amino acids in NGL viewer)
(Note that only 3-12 residue patterns can be used for ASSAM searches)
Filter list by:
Hit Macromolecule/
Organism		 Pfam Res. Interface HETATM RMSD Dali Z-score Seq. Identity (%) View Dock
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
1a68 POTASSIUM CHANNEL
KV1.1

(Aplysia
californica) 		PF02214
(BTB_2) 		5 VAL A  72
ASP A 119
PHE A 118
LEU A  84
ILE A  70
 None
 1.19A 3qfxB-1a68A:
undetectable		 3qfxB-1a68A:
17.92
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
1cz3 DIHYDROFOLATE
REDUCTASE

(Thermotoga
maritima) 		PF00186
(DHFR_1) 		7 VAL A   6
ALA A   8
ASP A  27
PHE A  31
THR A  47
ILE A 100
THR A 121
 None
None
None
None
SO4  A 200 (-3.7A)
None
None
 0.46A 3qfxB-1cz3A:
18.2		 3qfxB-1cz3A:
28.57
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
1dci DIENOYL-COA
ISOMERASE

(Rattus
norvegicus) 		PF00378
(ECH_1) 		5 ALA A 190
MET A 112
PHE A 113
ILE A 178
THR A 187
 None
 1.21A 3qfxB-1dciA:
undetectable		 3qfxB-1dciA:
19.93
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
1dr6 DIHYDROFOLATE
REDUCTASE

(Gallus gallus) 		PF00186
(DHFR_1) 		6 ALA A   9
PHE A  34
THR A  56
SER A  59
TYR A 121
THR A 136
 HBI  A 198 ( 3.6A)
HBI  A 198 (-4.1A)
NAP  A 191 (-3.5A)
NAP  A 191 ( 4.1A)
None
HBI  A 198 ( 4.5A)
 0.40A 3qfxB-1dr6A:
22.3		 3qfxB-1dr6A:
29.84
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
1e1c METHYLMALONYL-COA
MUTASE ALPHA CHAIN

(Propionibacterium
freudenreichii) 		PF01642
(MM_CoA_mutase)
PF02310
(B12-binding) 		5 VAL A 298
ALA A 355
PHE A 294
THR A 396
SER A 394
 None
 1.16A 3qfxB-1e1cA:
undetectable		 3qfxB-1e1cA:
16.60
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
1juv DIHYDROFOLATE
REDUCTASE

(Escherichia
virus T4) 		PF00186
(DHFR_1) 		7 VAL A   5
ASP A  36
PHE A  40
THR A  55
SER A  58
LEU A  59
ILE A 127
 None
None
None
NDP  A 194 (-3.3A)
NDP  A 194 ( 3.9A)
None
None
 0.60A 3qfxB-1juvA:
14.6		 3qfxB-1juvA:
26.85
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
1s4c PROTEIN HI0227

(Haemophilus
influenzae) 		PF04074
(DUF386) 		5 ALA A  62
ILE A 108
PHE A 124
THR A 113
ILE A  81
 None
 1.09A 3qfxB-1s4cA:
undetectable		 3qfxB-1s4cA:
18.91
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
1u70 DIHYDROFOLATE
REDUCTASE

(Mus musculus) 		PF00186
(DHFR_1) 		6 ALA A   9
PHE A  34
THR A  56
SER A  59
TYR A 121
THR A 136
 NDP  A 188 (-3.6A)
MTX  A 187 (-4.3A)
NDP  A 188 (-3.9A)
NDP  A 188 ( 3.8A)
None
MTX  A 187 (-4.4A)
 0.65A 3qfxB-1u70A:
22.0		 3qfxB-1u70A:
31.90
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
1u71 DIHYDROFOLATE
REDUCTASE

(Homo sapiens) 		PF00186
(DHFR_1) 		6 ALA A   9
PHE A  34
THR A  56
SER A  59
TYR A 121
THR A 136
 MXA  A 187 (-3.6A)
MXA  A 187 (-3.9A)
SO4  A 188 (-3.5A)
MXA  A 187 (-3.8A)
None
MXA  A 187 (-4.3A)
 0.37A 3qfxB-1u71A:
22.1		 3qfxB-1u71A:
29.27
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
1vcn CTP SYNTHETASE

(Thermus
thermophilus) 		PF00117
(GATase)
PF06418
(CTP_synth_N) 		5 VAL A 150
ALA A  47
ILE A  82
ILE A  50
THR A  46
 None
 1.11A 3qfxB-1vcnA:
undetectable		 3qfxB-1vcnA:
20.45
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
1ybd URIDYLATE KINASE

(Neisseria
meningitidis) 		PF00696
(AA_kinase) 		5 VAL A  51
ILE A 220
SER A  20
LEU A  21
ILE A  53
 None
 1.16A 3qfxB-1ybdA:
2.6		 3qfxB-1ybdA:
25.00
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
1yz6 PROBABLE TRANSLATION
INITIATION FACTOR 2
ALPHA SUBUNIT

(Pyrococcus
abyssi) 		PF00575
(S1)
PF07541
(EIF_2_alpha) 		5 ALA A 198
ILE A 251
PHE A 216
LEU A 260
ILE A 243
 None
 1.04A 3qfxB-1yz6A:
undetectable		 3qfxB-1yz6A:
24.24
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
1zdr DIHYDROFOLATE
REDUCTASE

(Geobacillus
stearothermophilus) 		PF00186
(DHFR_1) 		6 ALA A   7
ASP A  27
PHE A  31
THR A  46
ILE A  96
THR A 115
 None
None
SO4  A3486 (-4.1A)
SO4  A3483 (-3.5A)
None
None
 0.31A 3qfxB-1zdrA:
19.2		 3qfxB-1zdrA:
27.89
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
1zkl HIGH-AFFINITY
CAMP-SPECIFIC
3',5'-CYCLIC
PHOSPHODIESTERASE 7A

(Homo sapiens) 		PF00233
(PDEase_I) 		5 ALA A 250
ILE A 201
PHE A 178
SER A 296
THR A 221
 None
 1.04A 3qfxB-1zklA:
undetectable		 3qfxB-1zklA:
23.35
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
2blb DIHYDROFOLATE
REDUCTASE-THYMIDYLAT
E SYNTHASE

(Plasmodium
vivax) 		PF00186
(DHFR_1) 		6 ALA A  15
ASP A  53
LEU A 128
ILE A 173
TYR A 179
THR A 194
 CP7  A1240 (-3.7A)
CP7  A1240 (-3.1A)
MES  A1241 (-4.5A)
CP7  A1240 ( 3.8A)
None
CP7  A1240 (-4.1A)
 1.47A 3qfxB-2blbA:
20.2		 3qfxB-2blbA:
27.34
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
2blb DIHYDROFOLATE
REDUCTASE-THYMIDYLAT
E SYNTHASE

(Plasmodium
vivax) 		PF00186
(DHFR_1) 		5 ALA A  15
ASP A  53
MET A  54
SER A 117
THR A 194
 CP7  A1240 (-3.7A)
CP7  A1240 (-3.1A)
MES  A1241 (-3.6A)
NDP  A1239 (-2.9A)
CP7  A1240 (-4.1A)
 1.13A 3qfxB-2blbA:
20.2		 3qfxB-2blbA:
27.34
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
2blb DIHYDROFOLATE
REDUCTASE-THYMIDYLAT
E SYNTHASE

(Plasmodium
vivax) 		PF00186
(DHFR_1) 		6 ALA A  15
ASP A  53
MET A  54
SER A 120
TYR A 179
THR A 194
 CP7  A1240 (-3.7A)
CP7  A1240 (-3.1A)
MES  A1241 (-3.6A)
NDP  A1239 (-3.6A)
None
CP7  A1240 (-4.1A)
 0.87A 3qfxB-2blbA:
20.2		 3qfxB-2blbA:
27.34
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
2blb DIHYDROFOLATE
REDUCTASE-THYMIDYLAT
E SYNTHASE

(Plasmodium
vivax) 		PF00186
(DHFR_1) 		5 ALA A  15
ASP A  53
PHE A  57
SER A 117
THR A 194
 CP7  A1240 (-3.7A)
CP7  A1240 (-3.1A)
CP7  A1240 ( 4.1A)
NDP  A1239 (-2.9A)
CP7  A1240 (-4.1A)
 0.97A 3qfxB-2blbA:
20.2		 3qfxB-2blbA:
27.34
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
2blb DIHYDROFOLATE
REDUCTASE-THYMIDYLAT
E SYNTHASE

(Plasmodium
vivax) 		PF00186
(DHFR_1) 		7 ALA A  15
ASP A  53
PHE A  57
SER A 120
ILE A 173
TYR A 179
THR A 194
 CP7  A1240 (-3.7A)
CP7  A1240 (-3.1A)
CP7  A1240 ( 4.1A)
NDP  A1239 (-3.6A)
CP7  A1240 ( 3.8A)
None
CP7  A1240 (-4.1A)
 0.36A 3qfxB-2blbA:
20.2		 3qfxB-2blbA:
27.34
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
2few PTS SYSTEM
MANNITOL-SPECIFIC
EIICBA COMPONENT

(Escherichia
coli) 		PF00359
(PTS_EIIA_2) 		5 VAL A  79
ALA A 106
THR A  55
LEU A  57
THR A  77
 None
 1.12A 3qfxB-2fewA:
undetectable		 3qfxB-2fewA:
23.40
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
2h2q BIFUNCTIONAL
DIHYDROFOLATE
REDUCTASE-THYMIDYLAT
E SYNTHASE

(Trypanosoma
cruzi) 		PF00186
(DHFR_1)
PF00303
(Thymidylat_synt) 		7 ALA A  28
ASP A  48
MET A  49
LEU A  91
ILE A 154
TYR A 160
THR A 178
 NAP  A 523 (-3.7A)
None
None
None
None
None
None
 1.47A 3qfxB-2h2qA:
33.1		 3qfxB-2h2qA:
58.47
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
2h2q BIFUNCTIONAL
DIHYDROFOLATE
REDUCTASE-THYMIDYLAT
E SYNTHASE

(Trypanosoma
cruzi) 		PF00186
(DHFR_1)
PF00303
(Thymidylat_synt) 		11 VAL A  26
ALA A  28
ILE A  41
ASP A  48
MET A  49
PHE A  52
THR A  80
SER A  83
ILE A 154
TYR A 160
THR A 178
 None
NAP  A 523 (-3.7A)
NAP  A 523 (-4.4A)
None
None
None
NAP  A 523 (-3.5A)
NAP  A 523 ( 4.4A)
None
None
None
 0.38A 3qfxB-2h2qA:
33.1		 3qfxB-2h2qA:
58.47
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
2lyi PROTEIN (ENTITY)

(Nephila
antipodiana) 		PF12042
(RP1-2) 		5 VAL A  68
ALA A  63
ILE A  91
LEU A 110
ILE A  84
 None
 1.12A 3qfxB-2lyiA:
undetectable		 3qfxB-2lyiA:
21.94
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
2oip CHAIN A, CRYSTAL
STRUCTURE OF DHFR

(Cryptosporidium
hominis) 		PF00186
(DHFR_1)
PF00303
(Thymidylat_synt) 		5 ALA A  11
ASP A  32
LEU A  67
TYR A 119
THR A 134
 MTX  A 605 ( 3.6A)
MTX  A 605 ( 3.0A)
MTX  A 605 ( 4.4A)
None
MTX  A 605 ( 4.2A)
 1.08A 3qfxB-2oipA:
22.2		 3qfxB-2oipA:
21.40
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
2oip CHAIN A, CRYSTAL
STRUCTURE OF DHFR

(Cryptosporidium
hominis) 		PF00186
(DHFR_1)
PF00303
(Thymidylat_synt) 		8 VAL A   9
ALA A  11
ASP A  32
PHE A  36
THR A  58
SER A  61
TYR A 119
THR A 134
 MTX  A 605 ( 4.0A)
MTX  A 605 ( 3.6A)
MTX  A 605 ( 3.0A)
MTX  A 605 ( 4.1A)
NDP  A 606 ( 3.5A)
NDP  A 606 ( 4.5A)
None
MTX  A 605 ( 4.2A)
 0.27A 3qfxB-2oipA:
22.2		 3qfxB-2oipA:
21.40
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
2w3w DIHYDROFOLATE
REDUCTASE

(Mycobacterium
avium) 		PF00186
(DHFR_1) 		6 ALA A  11
ASP A  31
LEU A  61
ILE A 102
TYR A 108
THR A 121
 VG9  A1168 ( 3.8A)
VG9  A1168 (-3.0A)
VG9  A1168 ( 4.4A)
VG9  A1168 ( 4.2A)
None
VG9  A1168 ( 4.7A)
 1.34A 3qfxB-2w3wA:
20.1		 3qfxB-2w3wA:
31.95
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
2w3w DIHYDROFOLATE
REDUCTASE

(Mycobacterium
avium) 		PF00186
(DHFR_1) 		11 VAL A   9
ALA A  11
ILE A  24
ASP A  31
PHE A  35
THR A  50
SER A  53
LEU A  54
ILE A 102
TYR A 108
THR A 121
 VG9  A1168 (-4.2A)
VG9  A1168 ( 3.8A)
NDP  A1169 ( 4.4A)
VG9  A1168 (-3.0A)
VG9  A1168 (-3.9A)
NDP  A1169 (-3.4A)
NDP  A1169 ( 3.9A)
None
VG9  A1168 ( 4.2A)
None
VG9  A1168 ( 4.7A)
 0.52A 3qfxB-2w3wA:
20.1		 3qfxB-2w3wA:
31.95
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
2w9s DIHYDROFOLATE
REDUCTASE TYPE 1
FROM TN4003

(Staphylococcus
aureus) 		PF00186
(DHFR_1) 		5 ALA A   7
ASP A  27
LEU A  54
TYR A  98
THR A 111
 TOP  A1160 ( 3.6A)
TOP  A1160 (-2.8A)
None
None
TOP  A1160 ( 4.5A)
 1.16A 3qfxB-2w9sA:
19.6		 3qfxB-2w9sA:
27.39
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
2w9s DIHYDROFOLATE
REDUCTASE TYPE 1
FROM TN4003

(Staphylococcus
aureus) 		PF00186
(DHFR_1) 		5 ALA A   7
ASP A  27
SER A  49
TYR A  98
THR A 111
 TOP  A1160 ( 3.6A)
TOP  A1160 (-2.8A)
TOP  A1160 (-3.5A)
None
TOP  A1160 ( 4.5A)
 0.70A 3qfxB-2w9sA:
19.6		 3qfxB-2w9sA:
27.39
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
2w9s DIHYDROFOLATE
REDUCTASE TYPE 1
FROM TN4003

(Staphylococcus
aureus) 		PF00186
(DHFR_1) 		5 ALA A   7
ASP A  27
THR A  46
TYR A  98
THR A 111
 TOP  A1160 ( 3.6A)
TOP  A1160 (-2.8A)
NDP  A1159 (-3.3A)
None
TOP  A1160 ( 4.5A)
 0.22A 3qfxB-2w9sA:
19.6		 3qfxB-2w9sA:
27.39
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
2xik SERINE/THREONINE
PROTEIN KINASE 25

(Homo sapiens) 		PF00069
(Pkinase) 		5 ALA A 157
THR A 204
LEU A 208
ILE A 124
THR A  79
 J60  A1294 ( 4.2A)
None
None
None
J60  A1294 ( 4.2A)
 1.16A 3qfxB-2xikA:
undetectable		 3qfxB-2xikA:
24.01
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
2yyy GLYCERALDEHYDE-3-PHO
SPHATE DEHYDROGENASE

(Methanocaldococcus
jannaschii) 		PF01113
(DapB_N)
PF02800
(Gp_dh_C) 		5 VAL A   5
ALA A  82
ILE A  79
THR A  33
ILE A   7
 None
 1.13A 3qfxB-2yyyA:
undetectable		 3qfxB-2yyyA:
21.92
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
3c4b ENDORIBONUCLEASE
DICER

(Mus musculus) 		PF00636
(Ribonuclease_3) 		5 ALA A1733
ILE A1795
LEU A1667
ILE A1657
TYR A1818
 None
 1.19A 3qfxB-3c4bA:
undetectable		 3qfxB-3c4bA:
21.75
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
3c8l FTSZ-LIKE PROTEIN OF
UNKNOWN FUNCTION

(Nostoc
punctiforme) 		PF09585
(Lin0512_fam) 		5 VAL A  29
ALA A 113
ILE A   8
LEU A  38
ILE A  33
 None
None
None
IMD  A 125 (-4.6A)
IMD  A 125 (-3.7A)
 1.14A 3qfxB-3c8lA:
undetectable		 3qfxB-3c8lA:
19.05
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
3dfr DIHYDROFOLATE
REDUCTASE

(Lactobacillus
casei) 		PF00186
(DHFR_1) 		6 ALA A   6
ASP A  26
PHE A  30
THR A  45
SER A  48
THR A 116
 MTX  A 164 (-3.8A)
MTX  A 164 ( 2.9A)
MTX  A 164 ( 4.0A)
NDP  A 163 (-3.4A)
MTX  A 164 (-3.5A)
MTX  A 164 ( 4.3A)
 0.46A 3qfxB-3dfrA:
19.7		 3qfxB-3dfrA:
24.67
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
3dg8 BIFUNCTIONAL
DIHYDROFOLATE
REDUCTASE-THYMIDYLAT
E SYNTHASE

(Plasmodium
falciparum) 		PF00186
(DHFR_1) 		6 ALA A  16
ASP A  54
MET A  55
LEU A 119
TYR A 170
THR A 185
 RJ6  A 609 (-3.7A)
RJ6  A 609 (-3.0A)
None
RJ6  A 609 (-4.4A)
NDP  A 610 ( 4.9A)
RJ6  A 609 ( 4.5A)
 1.19A 3qfxB-3dg8A:
21.1		 3qfxB-3dg8A:
26.86
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
3dg8 BIFUNCTIONAL
DIHYDROFOLATE
REDUCTASE-THYMIDYLAT
E SYNTHASE

(Plasmodium
falciparum) 		PF00186
(DHFR_1) 		7 ALA A  16
ASP A  54
MET A  55
PHE A  58
SER A 111
TYR A 170
THR A 185
 RJ6  A 609 (-3.7A)
RJ6  A 609 (-3.0A)
None
RJ6  A 609 (-4.3A)
RJ6  A 609 ( 3.8A)
NDP  A 610 ( 4.9A)
RJ6  A 609 ( 4.5A)
 0.45A 3qfxB-3dg8A:
21.1		 3qfxB-3dg8A:
26.86
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
3dja PROTEIN CT_858

(Chlamydia
trachomatis) 		PF03572
(Peptidase_S41) 		5 VAL A 528
ILE A  98
ASP A 103
THR A 109
LEU A 189
 None
 1.07A 3qfxB-3djaA:
undetectable		 3qfxB-3djaA:
18.17
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
3hgq HDA1 COMPLEX SUBUNIT
3

(Saccharomyces
cerevisiae) 		PF11496
(HDA2-3) 		5 ALA A  85
ILE A 244
LEU A 314
ILE A 241
THR A  86
 None
 1.10A 3qfxB-3hgqA:
undetectable		 3qfxB-3hgqA:
23.21
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
3i8a DIHYDROFOLATE
REDUCTASE

(Staphylococcus
aureus) 		PF00186
(DHFR_1) 		6 ALA X   7
ASP X  27
THR X  46
SER X  49
TYR X  98
THR X 111
 N22  X 219 ( 3.6A)
N22  X 219 (-2.8A)
NDP  X 207 (-3.2A)
N22  X 219 (-3.3A)
None
N22  X 219 (-4.4A)
 0.64A 3qfxB-3i8aX:
20.0		 3qfxB-3i8aX:
26.94
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
3ia4 DIHYDROFOLATE
REDUCTASE

(Moritella
profunda) 		PF00186
(DHFR_1) 		7 ALA A   8
PHE A  32
THR A  47
SER A  50
ILE A  96
TYR A 102
THR A 115
 MTX  A 164 ( 3.7A)
MTX  A 164 (-4.1A)
NDP  A 163 (-3.4A)
NDP  A 163 ( 3.8A)
MTX  A 164 ( 4.2A)
None
MTX  A 164 (-4.3A)
 0.52A 3qfxB-3ia4A:
19.3		 3qfxB-3ia4A:
29.51
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
3ic9 DIHYDROLIPOAMIDE
DEHYDROGENASE

(Colwellia
psychrerythraea) 		PF02852
(Pyr_redox_dim)
PF07992
(Pyr_redox_2) 		5 ALA A   9
ILE A  34
PHE A 118
THR A 141
ILE A 139
 None
FAD  A 490 ( 4.8A)
None
FAD  A 490 (-4.0A)
None
 1.16A 3qfxB-3ic9A:
undetectable		 3qfxB-3ic9A:
20.22
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
3iib PEPTIDASE M28

(Shewanella
amazonensis) 		PF04389
(Peptidase_M28) 		5 ALA A 189
ILE A 219
SER A 121
LEU A 248
ILE A 193
 None
 1.18A 3qfxB-3iibA:
undetectable		 3qfxB-3iibA:
19.72
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
3kjr DIHYDROFOLATE
REDUCTASE/THYMIDYLAT
E SYNTHASE

(Babesia bovis) 		PF00186
(DHFR_1)
PF00303
(Thymidylat_synt) 		5 ALA A  16
ASP A  37
LEU A  80
TYR A 129
THR A 144
 NAP  A 512 (-3.7A)
None
None
None
None
 1.06A 3qfxB-3kjrA:
21.7		 3qfxB-3kjrA:
19.58
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
3kjr DIHYDROFOLATE
REDUCTASE/THYMIDYLAT
E SYNTHASE

(Babesia bovis) 		PF00186
(DHFR_1)
PF00303
(Thymidylat_synt) 		7 ALA A  16
ILE A  29
ASP A  37
THR A  69
SER A  72
TYR A 129
THR A 144
 NAP  A 512 (-3.7A)
NAP  A 512 (-4.5A)
None
NAP  A 512 (-3.6A)
NAP  A 512 ( 4.2A)
None
None
 0.43A 3qfxB-3kjrA:
21.7		 3qfxB-3kjrA:
19.58
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
3kzw CYTOSOL
AMINOPEPTIDASE

(Staphylococcus
aureus) 		PF00883
(Peptidase_M17)
PF02789
(Peptidase_M17_N) 		5 ILE A  20
PHE A  62
SER A 112
LEU A 109
ILE A  37
 None
 1.14A 3qfxB-3kzwA:
undetectable		 3qfxB-3kzwA:
19.13
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
3pvc TRNA
5-METHYLAMINOMETHYL-
2-THIOURIDINE
BIOSYNTHESIS
BIFUNCTIONAL PROTEIN
MNMC

(Yersinia pestis) 		PF01266
(DAO)
PF05430
(Methyltransf_30) 		5 VAL A 614
ALA A 253
ASP A 166
TYR A 594
THR A 252
 None
 1.16A 3qfxB-3pvcA:
undetectable		 3qfxB-3pvcA:
16.72
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
3rag UNCHARACTERIZED
PROTEIN

(Alicyclobacillus
acidocaldarius) 		PF00092
(VWA) 		5 VAL A  44
ALA A  49
SER A 141
ILE A  43
TYR A  54
 GOL  A 241 (-3.2A)
GOL  A 241 (-3.3A)
NA  A 240 (-2.6A)
None
None
 1.15A 3qfxB-3ragA:
undetectable		 3qfxB-3ragA:
26.32
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
3rg9 BIFUNCTIONAL
DIHYDROFOLATE
REDUCTASE-THYMIDYLAT
E SYNTHASE

(Trypanosoma
brucei) 		PF00186
(DHFR_1) 		6 ALA A  34
ASP A  54
LEU A  97
ILE A 160
TYR A 166
THR A 184
 WRA  A 602 (-3.9A)
WRA  A 602 (-2.9A)
None
WRA  A 602 ( 3.9A)
None
WRA  A 602 (-4.2A)
 1.30A 3qfxB-3rg9A:
38.6		 3qfxB-3rg9A:
100.00
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
3rg9 BIFUNCTIONAL
DIHYDROFOLATE
REDUCTASE-THYMIDYLAT
E SYNTHASE

(Trypanosoma
brucei) 		PF00186
(DHFR_1) 		11 VAL A  32
ALA A  34
ILE A  47
ASP A  54
PHE A  58
THR A  86
SER A  89
LEU A  90
ILE A 160
TYR A 166
THR A 184
 WRA  A 602 (-4.3A)
WRA  A 602 (-3.9A)
WRA  A 602 ( 4.5A)
WRA  A 602 (-2.9A)
WRA  A 602 (-3.9A)
NDP  A 601 ( 3.2A)
WRA  A 602 ( 4.2A)
WRA  A 602 (-4.8A)
WRA  A 602 ( 3.9A)
None
WRA  A 602 (-4.2A)
 0.28A 3qfxB-3rg9A:
38.6		 3qfxB-3rg9A:
100.00
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
3tq9 DIHYDROFOLATE
REDUCTASE

(Coxiella
burnetii) 		PF00186
(DHFR_1) 		7 ALA A   8
ASP A  28
PHE A  32
THR A  47
SER A  50
ILE A  96
THR A 115
 MTX  A2001 ( 3.4A)
MTX  A2001 (-2.7A)
MTX  A2001 (-4.3A)
NDP  A1001 (-3.1A)
NDP  A1001 ( 3.0A)
MTX  A2001 ( 4.2A)
MTX  A2001 (-4.3A)
 0.50A 3qfxB-3tq9A:
19.7		 3qfxB-3tq9A:
27.35
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
3u4g NAMN:DMB
PHOSPHORIBOSYLTRANSF
ERASE

(Pyrococcus
horikoshii) 		no annotation 5 VAL A  11
ASP A 205
SER A 234
LEU A 237
THR A 142
 None
 1.10A 3qfxB-3u4gA:
undetectable		 3qfxB-3u4gA:
23.73
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
3um6 BIFUNCTIONAL
DIHYDROFOLATE
REDUCTASE-THYMIDYLAT
E SYNTHASE

(Plasmodium
falciparum) 		PF00186
(DHFR_1)
PF00303
(Thymidylat_synt) 		7 ASP A  54
PHE A  58
THR A 108
SER A 111
ILE A 164
TYR A 170
THR A 185
 1CY  A 609 (-2.9A)
1CY  A 609 (-3.5A)
NDP  A 610 ( 3.4A)
1CY  A 609 ( 4.4A)
1CY  A 609 ( 4.0A)
None
1CY  A 609 (-4.3A)
 0.40A 3qfxB-3um6A:
21.2		 3qfxB-3um6A:
19.39
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
3umg HALOACID
DEHALOGENASE

(Rhodococcus
jostii) 		PF00702
(Hydrolase) 		5 VAL A  26
ALA A 193
PHE A  20
LEU A 246
ILE A 239
 None
 1.17A 3qfxB-3umgA:
undetectable		 3qfxB-3umgA:
21.07
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
3umg HALOACID
DEHALOGENASE

(Rhodococcus
jostii) 		PF00702
(Hydrolase) 		5 VAL A  26
ALA A 194
PHE A  20
LEU A 246
ILE A 239
 None
 1.20A 3qfxB-3umgA:
undetectable		 3qfxB-3umgA:
21.07
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
3vco DIHYDROFOLATE
REDUCTASE

(Schistosoma
mansoni) 		PF00186
(DHFR_1) 		9 VAL A   6
ALA A   8
ASP A  28
PHE A  32
THR A  53
SER A  56
ILE A 111
TYR A 117
THR A 133
 None
None
None
None
SO4  A 201 (-3.7A)
None
None
None
None
 0.57A 3qfxB-3vcoA:
20.1		 3qfxB-3vcoA:
31.80
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
3vf1 11R-LIPOXYGENASE

(Gersemia
fruticosa) 		PF00305
(Lipoxygenase)
PF01477
(PLAT) 		5 VAL A 483
ILE A 491
MET A 640
PHE A 643
ILE A 484
 None
 1.06A 3qfxB-3vf1A:
undetectable		 3qfxB-3vf1A:
15.80
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
3zdu CYCLIN-DEPENDENT
KINASE-LIKE 3

(Homo sapiens) 		PF00069
(Pkinase) 		5 ALA A 195
MET A 190
LEU A 110
ILE A 262
THR A 196
 None
 1.19A 3qfxB-3zduA:
undetectable		 3qfxB-3zduA:
22.63
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
3zh4 UDP-N-ACETYLGLUCOSAM
INE
1-CARBOXYVINYLTRANSF
ERASE

(Streptococcus
pneumoniae) 		PF00275
(EPSP_synthase) 		5 VAL A 165
ALA A 187
ILE A 215
LEU A 200
ILE A 169
 PEG  A1420 (-3.3A)
None
None
None
None
 1.13A 3qfxB-3zh4A:
undetectable		 3qfxB-3zh4A:
21.53
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
4c4o CARBONYL REDUCTASE
CPCR2

(Candida
parapsilosis) 		PF00107
(ADH_zinc_N)
PF08240
(ADH_N) 		5 VAL A  41
ALA A 146
ILE A 140
LEU A 137
ILE A  67
 None
 1.20A 3qfxB-4c4oA:
undetectable		 3qfxB-4c4oA:
23.41
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
4eay MANNONATE
DEHYDRATASE

(Escherichia
coli) 		PF03786
(UxuA) 		5 ILE A 241
PHE A 136
LEU A 197
ILE A 178
THR A 113
 None
 1.15A 3qfxB-4eayA:
undetectable		 3qfxB-4eayA:
20.10
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
4f2m SPIKE PROTEIN

(Alphacoronavirus
1) 		PF01600
(Corona_S1) 		5 VAL E 560
THR E 540
LEU E 614
ILE E 517
THR E 513
 None
 1.21A 3qfxB-4f2mE:
undetectable		 3qfxB-4f2mE:
23.53
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
4fd0 LEUCINE RICH
HYPOTHETICAL PROTEIN

(Bacteroides
caccae) 		PF07523
(Big_3)
PF13306
(LRR_5) 		5 VAL A 361
ALA A 359
MET A 378
THR A 305
ILE A 334
 None
SO4  A 508 (-3.5A)
None
None
None
 1.21A 3qfxB-4fd0A:
undetectable		 3qfxB-4fd0A:
22.44
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
4ffc 4-AMINOBUTYRATE
AMINOTRANSFERASE
(GABT)

(Mycobacteroides
abscessus) 		PF00202
(Aminotran_3) 		5 VAL A 256
ALA A 141
ILE A 138
ILE A 225
THR A 145
 None
 1.06A 3qfxB-4ffcA:
undetectable		 3qfxB-4ffcA:
21.90
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
4g8z DIHYDROFOLATE
REDUCTASE

(Pneumocystis
jirovecii) 		PF00186
(DHFR_1) 		6 ALA X  12
PHE X  36
SER X  64
ILE X 123
TYR X 129
THR X 144
 NDP  X 302 ( 3.8A)
TOP  X 301 (-3.9A)
TOP  X 301 (-3.3A)
TOP  X 301 ( 4.0A)
None
TOP  X 301 (-4.5A)
 0.62A 3qfxB-4g8zX:
22.5		 3qfxB-4g8zX:
28.97
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
4g8z DIHYDROFOLATE
REDUCTASE

(Pneumocystis
jirovecii) 		PF00186
(DHFR_1) 		6 ALA X  12
PHE X  36
THR X  61
ILE X 123
TYR X 129
THR X 144
 NDP  X 302 ( 3.8A)
TOP  X 301 (-3.9A)
NDP  X 302 (-3.4A)
TOP  X 301 ( 4.0A)
None
TOP  X 301 (-4.5A)
 0.23A 3qfxB-4g8zX:
22.5		 3qfxB-4g8zX:
28.97
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
4h96 DIHYDROFOLATE
REDUCTASE

(Candida
albicans) 		PF00186
(DHFR_1) 		6 ALA A  11
PHE A  36
THR A  58
ILE A 112
TYR A 118
THR A 133
 14Q  A 202 ( 3.7A)
14Q  A 202 (-4.0A)
NDP  A 201 (-3.7A)
14Q  A 202 ( 4.2A)
None
14Q  A 202 ( 4.6A)
 0.50A 3qfxB-4h96A:
19.2		 3qfxB-4h96A:
31.54
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
4h96 DIHYDROFOLATE
REDUCTASE

(Candida
albicans) 		PF00186
(DHFR_1) 		6 ALA A  11
PHE A  36
THR A  58
SER A  61
ILE A 112
TYR A 118
 14Q  A 202 ( 3.7A)
14Q  A 202 (-4.0A)
NDP  A 201 (-3.7A)
14Q  A 202 (-3.9A)
14Q  A 202 ( 4.2A)
None
 0.60A 3qfxB-4h96A:
19.2		 3qfxB-4h96A:
31.54
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
4h98 DIHYDROFOLATE
REDUCTASE

([Candida]
glabrata) 		PF00186
(DHFR_1) 		7 ALA A  11
PHE A  36
THR A  58
SER A  61
ILE A 121
TYR A 127
THR A 140
 14Q  A 302 ( 3.4A)
14Q  A 302 (-3.8A)
NDP  A 301 (-3.5A)
14Q  A 302 (-2.6A)
14Q  A 302 ( 4.0A)
None
14Q  A 302 (-4.2A)
 0.53A 3qfxB-4h98A:
20.4		 3qfxB-4h98A:
31.73
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
4j2h SHORT CHAIN ALCOHOL
DEHYDROGENASE-RELATE
D DEHYDROGENASE

(Sinorhizobium
meliloti) 		PF13561
(adh_short_C2) 		5 ALA A 229
ILE A 187
THR A 170
LEU A 166
ILE A 141
 None
 1.21A 3qfxB-4j2hA:
2.5		 3qfxB-4j2hA:
22.22
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
4lru GLYOXALASE III
(GLUTATHIONE-INDEPEN
DENT)

(Candida
albicans) 		PF01965
(DJ-1_PfpI) 		5 ALA A 122
ILE A 141
THR A 215
ILE A 213
THR A 123
 None
 1.18A 3qfxB-4lruA:
undetectable		 3qfxB-4lruA:
23.19
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
4m2x DIHYDROFOLATE
REDUCTASE

(Mycobacterium
tuberculosis) 		PF00186
(DHFR_1) 		5 ALA A   7
ASP A  27
LEU A  57
TYR A 100
THR A 113
 TMQ  A 202 ( 3.5A)
TMQ  A 202 ( 2.7A)
None
None
TMQ  A 202 (-4.2A)
 1.04A 3qfxB-4m2xA:
19.3		 3qfxB-4m2xA:
32.93
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
4m2x DIHYDROFOLATE
REDUCTASE

(Mycobacterium
tuberculosis) 		PF00186
(DHFR_1) 		10 ALA A   7
ILE A  20
ASP A  27
PHE A  31
THR A  46
SER A  49
LEU A  50
ILE A  94
TYR A 100
THR A 113
 TMQ  A 202 ( 3.5A)
NDP  A 201 (-4.0A)
TMQ  A 202 ( 2.7A)
TMQ  A 202 (-4.0A)
NDP  A 201 (-3.4A)
NDP  A 201 (-3.6A)
None
TMQ  A 202 ( 3.8A)
None
TMQ  A 202 (-4.2A)
 0.40A 3qfxB-4m2xA:
19.3		 3qfxB-4m2xA:
32.93
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
4m7v DIHYDROFOLATE
REDUCTASE

(Enterococcus
faecalis) 		PF00186
(DHFR_1) 		5 ALA A   7
ASP A  27
PHE A  31
THR A  46
THR A 116
 RAR  A 200 ( 3.6A)
RAR  A 200 (-2.6A)
RAR  A 200 (-3.8A)
NAP  A 201 (-3.0A)
RAR  A 200 (-4.4A)
 0.28A 3qfxB-4m7vA:
18.8		 3qfxB-4m7vA:
26.83
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
4ncj DNA DOUBLE-STRAND
BREAK REPAIR RAD50
ATPASE

(Pyrococcus
furiosus) 		PF02463
(SMC_N) 		5 ALA A 135
ILE A 816
PHE A 132
LEU A   3
ILE A 820
 None
 1.11A 3qfxB-4ncjA:
undetectable		 3qfxB-4ncjA:
22.51
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
4o27 SERINE/THREONINE-PRO
TEIN KINASE 24

(Homo sapiens) 		PF00069
(Pkinase) 		5 ALA B 161
THR B 208
LEU B 212
ILE B 128
THR B  83
 None
None
None
None
ADP  B 500 ( 4.9A)
 1.18A 3qfxB-4o27B:
undetectable		 3qfxB-4o27B:
22.74
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
4o8m TRAP DICARBOXYLATE
TRANSPORTER, DCTP
SUBUNIT

(Actinobacillus
succinogenes) 		PF03480
(DctP) 		5 ILE A 140
ASP A 134
SER A  90
LEU A  77
ILE A  98
 None
 1.18A 3qfxB-4o8mA:
undetectable		 3qfxB-4o8mA:
22.47
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
4p68 DIHYDROFOLATE
REDUCTASE

(Escherichia
coli) 		PF00186
(DHFR_1) 		8 ALA A   7
ASP A  27
PHE A  31
THR A  46
SER A  49
ILE A  94
TYR A 100
THR A 113
 MTX  A 201 ( 4.0A)
MTX  A 201 (-3.0A)
MTX  A 201 (-4.1A)
NAP  A 202 (-3.2A)
MTX  A 201 ( 3.7A)
MTX  A 201 ( 4.3A)
None
MTX  A 201 ( 4.5A)
 0.39A 3qfxB-4p68A:
19.8		 3qfxB-4p68A:
27.50
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
4pys BETA-N-ACETYLHEXOSAM
INIDASE

(Bacteroides
fragilis) 		PF00728
(Glyco_hydro_20)
PF02838
(Glyco_hydro_20b) 		5 ALA A 225
ILE A 222
PHE A 176
LEU A 180
ILE A 161
 None
 1.07A 3qfxB-4pysA:
undetectable		 3qfxB-4pysA:
21.07
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
4qni UNCHARACTERIZED
PROTEIN

(Bacteroides
thetaiotaomicron) 		PF14274
(DUF4361)
PF16343
(DUF4973) 		5 VAL A 243
ILE A 200
SER A 220
ILE A 242
THR A 238
 None
EDO  A 403 ( 4.1A)
None
None
EDO  A 403 (-3.4A)
 1.21A 3qfxB-4qniA:
undetectable		 3qfxB-4qniA:
21.63
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
4r7f UNCHARACTERIZED
PROTEIN

(Parabacteroides
merdae) 		PF17116
(DUF5103) 		5 VAL A  30
ALA A 154
ILE A  62
ILE A  35
THR A  28
 None
 1.05A 3qfxB-4r7fA:
undetectable		 3qfxB-4r7fA:
18.31
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
4rcn LONG-CHAIN ACYL-COA
CARBOXYLASE

(Mycobacterium
avium) 		PF00289
(Biotin_carb_N)
PF01039
(Carboxyl_trans)
PF02785
(Biotin_carb_C)
PF02786
(CPSase_L_D2) 		5 VAL A 747
ALA A 762
ILE A 776
THR A 771
ILE A 769
 None
 1.17A 3qfxB-4rcnA:
undetectable		 3qfxB-4rcnA:
12.95
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
4xgm MITOCHONDRIAL
RIBONUCLEASE P
PROTEIN 3

(Homo sapiens) 		PF16953
(PRORP) 		5 ALA A 284
ILE A 251
MET A 278
LEU A 271
ILE A 304
 None
 1.17A 3qfxB-4xgmA:
undetectable		 3qfxB-4xgmA:
22.10
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
5dxv RETHREADED DHFR

(synthetic
construct) 		PF00186
(DHFR_1) 		7 ALA A   7
PHE A  48
THR A  63
SER A  66
ILE A 111
TYR A 117
THR A 130
 NAP  A 201 (-3.7A)
PEG  A 202 ( 3.7A)
NAP  A 201 (-3.7A)
NAP  A 201 ( 4.9A)
None
None
CME  A 140 ( 4.5A)
 0.29A 3qfxB-5dxvA:
11.8		 3qfxB-5dxvA:
26.45
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
5ecx DEHYDROFOLATE
REDUCTASE TYPE I

(Klebsiella
pneumoniae) 		PF00186
(DHFR_1) 		5 ALA A   7
ILE A  20
PHE A  31
THR A  46
SER A  49
 5N1  A 202 ( 3.5A)
NAP  A 201 (-4.1A)
5N1  A 202 (-4.1A)
NAP  A 201 (-3.2A)
5N1  A 202 (-3.6A)
 0.90A 3qfxB-5ecxA:
19.5		 3qfxB-5ecxA:
24.69
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
5ecx DEHYDROFOLATE
REDUCTASE TYPE I

(Klebsiella
pneumoniae) 		PF00186
(DHFR_1) 		5 ALA A   7
ILE A  20
PHE A  31
THR A  46
TYR A 102
 5N1  A 202 ( 3.5A)
NAP  A 201 (-4.1A)
5N1  A 202 (-4.1A)
NAP  A 201 (-3.2A)
None
 0.28A 3qfxB-5ecxA:
19.5		 3qfxB-5ecxA:
24.69
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
5fda DIHYDROFOLATE
REDUCTASE

(Yersinia pestis) 		PF00186
(DHFR_1) 		5 ALA A   8
THR A  47
SER A  50
TYR A 101
THR A 114
 None
 0.40A 3qfxB-5fdaA:
13.7		 3qfxB-5fdaA:
28.69
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
5h2v IMPORTIN SUBUNIT
BETA-3

(Saccharomyces
cerevisiae) 		PF13513
(HEAT_EZ) 		5 VAL A 202
ALA A 200
SER A 226
LEU A 227
THR A 164
 None
 1.18A 3qfxB-5h2vA:
undetectable		 3qfxB-5h2vA:
12.24
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
5i92 GLUTAMATE-1-SEMIALDE
HYDE 2,1-AMINOMUTASE

(Pseudomonas
aeruginosa) 		PF00202
(Aminotran_3) 		5 VAL A 232
ALA A 126
ILE A 123
ILE A 201
THR A 130
 None
 1.17A 3qfxB-5i92A:
undetectable		 3qfxB-5i92A:
17.62
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
5ihe DNA POLYMERASE II
SMALL SUBUNIT

(Pyrococcus
abyssi) 		PF00149
(Metallophos) 		5 VAL A 599
ALA A 597
PHE A 376
LEU A 435
ILE A 358
 None
 1.20A 3qfxB-5iheA:
undetectable		 3qfxB-5iheA:
21.05
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
5m5p PRE-MRNA-SPLICING
HELICASE BRR2

(Saccharomyces
cerevisiae) 		PF00270
(DEAD)
PF00271
(Helicase_C)
PF02889
(Sec63) 		5 VAL A1807
ILE A1782
PHE A1773
SER A1744
ILE A1750
 None
 1.10A 3qfxB-5m5pA:
undetectable		 3qfxB-5m5pA:
8.01
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
5t0l BIFUNCTIONAL
DIHYDROFOLATE
REDUCTASE-THYMIDYLAT
E SYNTHASE

(Toxoplasma
gondii) 		PF00186
(DHFR_1)
PF00303
(Thymidylat_synt) 		5 ALA A  10
ASP A  31
LEU A  94
TYR A 157
THR A 172
 73X  A 704 (-4.0A)
73X  A 704 (-2.8A)
None
None
73X  A 704 (-4.2A)
 1.01A 3qfxB-5t0lA:
24.5		 3qfxB-5t0lA:
19.97
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
5t0l BIFUNCTIONAL
DIHYDROFOLATE
REDUCTASE-THYMIDYLAT
E SYNTHASE

(Toxoplasma
gondii) 		PF00186
(DHFR_1)
PF00303
(Thymidylat_synt) 		8 VAL A   8
ALA A  10
ASP A  31
PHE A  35
THR A  83
SER A  86
TYR A 157
THR A 172
 73X  A 704 (-3.7A)
73X  A 704 (-4.0A)
73X  A 704 (-2.8A)
73X  A 704 (-3.2A)
NDP  A 702 (-3.2A)
NDP  A 702 (-3.8A)
None
73X  A 704 (-4.2A)
 0.37A 3qfxB-5t0lA:
24.5		 3qfxB-5t0lA:
19.97
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
5t7d PHOSPHINOTHRICIN
N-ACETYLTRANSFERASE

(Streptomyces
hygroscopicus) 		PF13420
(Acetyltransf_4) 		6 ALA A  13
ILE A  71
ASP A  17
LEU A 102
ILE A  10
THR A  14
 None
None
None
ACO  A 800 (-4.9A)
None
None
 1.24A 3qfxB-5t7dA:
undetectable		 3qfxB-5t7dA:
22.54
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
5w4t CADHERIN 23

(Danio rerio) 		no annotation 5 VAL C  62
PHE C  53
THR C  21
LEU C  68
ILE C  27
 None
 1.10A 3qfxB-5w4tC:
undetectable		 3qfxB-5w4tC:
15.55
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
5x7s GLYCOSIDE HYDROLASE
FAMILY 31
ALPHA-GLUCOSIDASE

(Paenibacillus
sp. 598K) 		PF01055
(Glyco_hydro_31)
PF16338
(DUF4968)
PF16990
(CBM_35)
PF17137
(DUF5110) 		5 VAL A 642
ILE A 699
PHE A 636
THR A 591
SER A 594
 None
 1.13A 3qfxB-5x7sA:
undetectable		 3qfxB-5x7sA:
10.91
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
6c08 SODIUM-COUPLED
NEUTRAL AMINO ACID
TRANSPORTER 9

(Danio rerio) 		no annotation 5 VAL C 310
ALA C 431
THR C 318
LEU C 398
ILE C 314
 None
 1.19A 3qfxB-6c08C:
undetectable		 3qfxB-6c08C:
17.73
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
6cxm DIHYDROFOLATE
REDUCTASE

(Mycolicibacterium
smegmatis) 		no annotation 6 ALA A   8
ASP A  28
LEU A  58
ILE A  92
TYR A  98
THR A 111
 NAP  A 201 (-3.9A)
MMV  A 202 (-2.9A)
MMV  A 202 (-4.2A)
MMV  A 202 ( 4.2A)
None
MMV  A 202 (-4.4A)
 1.24A 3qfxB-6cxmA:
19.1		 3qfxB-6cxmA:
16.88
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
6cxm DIHYDROFOLATE
REDUCTASE

(Mycolicibacterium
smegmatis) 		no annotation 10 ALA A   8
ILE A  21
ASP A  28
PHE A  32
THR A  47
SER A  50
LEU A  51
ILE A  92
TYR A  98
THR A 111
 NAP  A 201 (-3.9A)
NAP  A 201 (-3.8A)
MMV  A 202 (-2.9A)
MMV  A 202 (-3.7A)
NAP  A 201 (-3.3A)
NAP  A 201 ( 3.9A)
None
MMV  A 202 ( 4.2A)
None
MMV  A 202 (-4.4A)
 0.38A 3qfxB-6cxmA:
19.1		 3qfxB-6cxmA:
16.88
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
6e4e -

(-) 		no annotation 5 ALA A   7
ASP A  27
THR A  46
SER A  49
THR A 111
 MMV  A 202 ( 3.5A)
MMV  A 202 (-2.9A)
NAP  A 201 ( 3.3A)
NAP  A 201 (-4.2A)
MMV  A 202 (-4.3A)
 0.75A 3qfxB-6e4eA:
20.0		 3qfxB-6e4eA:
undetectable