SIMILAR PATTERNS OF AMINO ACIDS FOR 1AO8_A_MTXA170_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
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
1cz3 DIHYDROFOLATE
REDUCTASE

(Thermotoga
maritima) 		PF00186
(DHFR_1) 		5 ALA A   8
ASP A  27
PHE A  31
THR A  47
THR A 121
 None
None
None
SO4  A 200 (-3.7A)
None
 0.81A 1ao8A-1cz3A:
17.9		 1ao8A-1cz3A:
31.25
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
1cz3 DIHYDROFOLATE
REDUCTASE

(Thermotoga
maritima) 		PF00186
(DHFR_1) 		5 ASP A  27
PHE A  31
THR A  47
LEU A  55
ARG A  58
 None
None
SO4  A 200 (-3.7A)
None
None
 0.86A 1ao8A-1cz3A:
17.9		 1ao8A-1cz3A:
31.25
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
1dr6 DIHYDROFOLATE
REDUCTASE

(Gallus gallus) 		PF00186
(DHFR_1) 		5 ALA A   9
PHE A  34
THR A  56
SER A  59
ARG A  70
 HBI  A 198 ( 3.6A)
HBI  A 198 (-4.1A)
NAP  A 191 (-3.5A)
NAP  A 191 ( 4.1A)
None
 0.87A 1ao8A-1dr6A:
19.4		 1ao8A-1dr6A:
32.99
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
1dr6 DIHYDROFOLATE
REDUCTASE

(Gallus gallus) 		PF00186
(DHFR_1) 		5 ALA A   9
PHE A  34
THR A  56
SER A  59
THR A 136
 HBI  A 198 ( 3.6A)
HBI  A 198 (-4.1A)
NAP  A 191 (-3.5A)
NAP  A 191 ( 4.1A)
HBI  A 198 ( 4.5A)
 0.67A 1ao8A-1dr6A:
19.4		 1ao8A-1dr6A:
32.99
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
1dr6 DIHYDROFOLATE
REDUCTASE

(Gallus gallus) 		PF00186
(DHFR_1) 		5 ALA A   9
THR A  56
SER A  59
LEU A  67
ARG A  70
 HBI  A 198 ( 3.6A)
NAP  A 191 (-3.5A)
NAP  A 191 ( 4.1A)
None
None
 0.94A 1ao8A-1dr6A:
19.4		 1ao8A-1dr6A:
32.99
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
1dr6 DIHYDROFOLATE
REDUCTASE

(Gallus gallus) 		PF00186
(DHFR_1) 		5 ALA A   9
THR A  56
SER A  59
LEU A  67
THR A 136
 HBI  A 198 ( 3.6A)
NAP  A 191 (-3.5A)
NAP  A 191 ( 4.1A)
None
HBI  A 198 ( 4.5A)
 0.88A 1ao8A-1dr6A:
19.4		 1ao8A-1dr6A:
32.99
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) 		5 ASP A  36
LEU A  37
PHE A  40
SER A  58
ARG A  66
 None
None
None
NDP  A 194 ( 3.9A)
None
 0.93A 1ao8A-1juvA:
16.6		 1ao8A-1juvA:
26.37
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) 		5 ASP A  36
LEU A  37
PHE A  40
THR A  55
SER A  58
 None
None
None
NDP  A 194 (-3.3A)
NDP  A 194 ( 3.9A)
 0.72A 1ao8A-1juvA:
16.6		 1ao8A-1juvA:
26.37
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.
1oh9 ACETYLGLUTAMATE
KINASE

(Escherichia
coli) 		PF00696
(AA_kinase) 		5 LEU A 168
ALA A 174
LEU A  38
LEU A   9
ALA A 165
 None
 0.80A 1ao8A-1oh9A:
undetectable		 1ao8A-1oh9A:
19.11
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) 		5 ALA A   9
PHE A  34
THR A  56
LEU A  67
ARG A  70
 NDP  A 188 (-3.6A)
MTX  A 187 (-4.3A)
NDP  A 188 (-3.9A)
MTX  A 187 ( 4.5A)
MTX  A 187 (-3.1A)
 0.86A 1ao8A-1u70A:
19.5		 1ao8A-1u70A:
31.41
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
LEU A  67
THR A 136
 NDP  A 188 (-3.6A)
MTX  A 187 (-4.3A)
NDP  A 188 (-3.9A)
NDP  A 188 ( 3.8A)
MTX  A 187 ( 4.5A)
MTX  A 187 (-4.4A)
 1.10A 1ao8A-1u70A:
19.5		 1ao8A-1u70A:
31.41
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
1u71 DIHYDROFOLATE
REDUCTASE

(Homo sapiens) 		PF00186
(DHFR_1) 		5 ALA A   9
PHE A  34
THR A  56
SER A  59
ARG A  70
 MXA  A 187 (-3.6A)
MXA  A 187 (-3.9A)
SO4  A 188 (-3.5A)
MXA  A 187 (-3.8A)
None
 0.81A 1ao8A-1u71A:
19.1		 1ao8A-1u71A:
30.16
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
1u71 DIHYDROFOLATE
REDUCTASE

(Homo sapiens) 		PF00186
(DHFR_1) 		5 ALA A   9
PHE A  34
THR A  56
SER A  59
THR A 136
 MXA  A 187 (-3.6A)
MXA  A 187 (-3.9A)
SO4  A 188 (-3.5A)
MXA  A 187 (-3.8A)
MXA  A 187 (-4.3A)
 0.65A 1ao8A-1u71A:
19.1		 1ao8A-1u71A:
30.16
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.
1xb7 STEROID HORMONE
RECEPTOR ERR1

(Homo sapiens) 		PF00104
(Hormone_recep) 		5 ALA A 292
LEU A 282
PHE A 286
LEU A 447
ALA A 454
 None
 1.11A 1ao8A-1xb7A:
undetectable		 1ao8A-1xb7A:
18.55
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
1zdr DIHYDROFOLATE
REDUCTASE

(Geobacillus
stearothermophilus) 		PF00186
(DHFR_1) 		7 ALA A   7
ASP A  27
LEU A  28
PHE A  31
THR A  46
LEU A  54
ARG A  57
 None
None
SO4  A3486 ( 4.8A)
SO4  A3486 (-4.1A)
SO4  A3483 (-3.5A)
SO4  A3486 (-4.2A)
SO4  A3484 (-3.3A)
 0.85A 1ao8A-1zdrA:
22.0		 1ao8A-1zdrA:
38.79
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
1zdr DIHYDROFOLATE
REDUCTASE

(Geobacillus
stearothermophilus) 		PF00186
(DHFR_1) 		7 ALA A   7
ASP A  27
LEU A  28
PHE A  31
THR A  46
LEU A  54
THR A 115
 None
None
SO4  A3486 ( 4.8A)
SO4  A3486 (-4.1A)
SO4  A3483 (-3.5A)
SO4  A3486 (-4.2A)
None
 0.79A 1ao8A-1zdrA:
22.0		 1ao8A-1zdrA:
38.79
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
PHE A  57
SER A 117
LEU A 128
ARG A 131
 CP7  A1240 (-3.7A)
CP7  A1240 (-3.1A)
CP7  A1240 ( 4.1A)
NDP  A1239 (-2.9A)
MES  A1241 (-4.5A)
MES  A1241 (-2.7A)
 1.26A 1ao8A-2blbA:
18.8		 1ao8A-2blbA:
22.95
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.
2blb DIHYDROFOLATE
REDUCTASE-THYMIDYLAT
E SYNTHASE

(Plasmodium
vivax) 		PF00186
(DHFR_1) 		5 ALA A  15
ASP A  53
PHE A  57
SER A 120
LEU A 128
 CP7  A1240 (-3.7A)
CP7  A1240 (-3.1A)
CP7  A1240 ( 4.1A)
NDP  A1239 (-3.6A)
MES  A1241 (-4.5A)
 1.01A 1ao8A-2blbA:
18.8		 1ao8A-2blbA:
22.95
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.
2blb DIHYDROFOLATE
REDUCTASE-THYMIDYLAT
E SYNTHASE

(Plasmodium
vivax) 		PF00186
(DHFR_1) 		5 ALA A  15
ASP A  53
PHE A  57
SER A 120
THR A 194
 CP7  A1240 (-3.7A)
CP7  A1240 (-3.1A)
CP7  A1240 ( 4.1A)
NDP  A1239 (-3.6A)
CP7  A1240 (-4.1A)
 0.82A 1ao8A-2blbA:
18.8		 1ao8A-2blbA:
22.95
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.
2drq XYLANASE Y

(Bacillus
halodurans) 		PF01270
(Glyco_hydro_8) 		5 ALA A 134
LEU A 206
PHE A 203
PHE A 376
LEU A 273
 None
 0.98A 1ao8A-2drqA:
undetectable		 1ao8A-2drqA:
17.71
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.
2fff PENICILLIN-BINDING
PROTEIN 1B

(Streptococcus
pneumoniae) 		PF00905
(Transpeptidase) 		5 ALA B 471
LEU B 619
SER B 755
LEU B 719
ALA B 758
 None
 1.05A 1ao8A-2fffB:
undetectable		 1ao8A-2fffB:
15.72
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.
2h2q BIFUNCTIONAL
DIHYDROFOLATE
REDUCTASE-THYMIDYLAT
E SYNTHASE

(Trypanosoma
cruzi) 		PF00186
(DHFR_1)
PF00303
(Thymidylat_synt) 		7 ALA A  28
ASP A  48
PHE A  52
THR A  80
SER A  83
LEU A  91
ARG A  94
 NAP  A 523 (-3.7A)
None
None
NAP  A 523 (-3.5A)
NAP  A 523 ( 4.4A)
None
None
 0.89A 1ao8A-2h2qA:
18.0		 1ao8A-2h2qA:
18.43
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.
2h2q BIFUNCTIONAL
DIHYDROFOLATE
REDUCTASE-THYMIDYLAT
E SYNTHASE

(Trypanosoma
cruzi) 		PF00186
(DHFR_1)
PF00303
(Thymidylat_synt) 		7 ALA A  28
ASP A  48
PHE A  52
THR A  80
SER A  83
LEU A  91
THR A 178
 NAP  A 523 (-3.7A)
None
None
NAP  A 523 (-3.5A)
NAP  A 523 ( 4.4A)
None
None
 0.86A 1ao8A-2h2qA:
18.0		 1ao8A-2h2qA:
18.43
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.
2ia0 PUTATIVE HTH-TYPE
TRANSCRIPTIONAL
REGULATOR PF0864

(Pyrococcus
furiosus) 		PF13412
(HTH_24) 		5 LEU A 124
LEU A  98
THR A 133
SER A 134
LEU A  73
 None
 1.06A 1ao8A-2ia0A:
undetectable		 1ao8A-2ia0A:
22.04
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.
2jgv TAGATOSE-6-PHOSPHATE
KINASE

(Staphylococcus
aureus) 		PF00294
(PfkB) 		5 LEU A 162
LEU A   7
PHE A 121
LEU A   3
THR A 168
 None
 1.07A 1ao8A-2jgvA:
undetectable		 1ao8A-2jgvA:
21.33
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) 		7 ALA A  11
ASP A  32
LEU A  33
PHE A  36
LEU A  67
ARG A  70
THR A 134
 MTX  A 605 ( 3.6A)
MTX  A 605 ( 3.0A)
MTX  A 605 ( 4.0A)
MTX  A 605 ( 4.1A)
MTX  A 605 ( 4.4A)
MTX  A 605 ( 3.1A)
MTX  A 605 ( 4.2A)
 0.73A 1ao8A-2oipA:
18.9		 1ao8A-2oipA:
13.58
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.
2oip CHAIN A, CRYSTAL
STRUCTURE OF DHFR

(Cryptosporidium
hominis) 		PF00186
(DHFR_1)
PF00303
(Thymidylat_synt) 		8 ALA A  11
ASP A  32
LEU A  33
PHE A  36
THR A  58
SER A  61
LEU A  67
THR A 134
 MTX  A 605 ( 3.6A)
MTX  A 605 ( 3.0A)
MTX  A 605 ( 4.0A)
MTX  A 605 ( 4.1A)
NDP  A 606 ( 3.5A)
NDP  A 606 ( 4.5A)
MTX  A 605 ( 4.4A)
MTX  A 605 ( 4.2A)
 0.90A 1ao8A-2oipA:
18.9		 1ao8A-2oipA:
13.58
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.
2vd9 ALANINE RACEMASE

(Bacillus
anthracis) 		PF00842
(Ala_racemase_C)
PF01168
(Ala_racemase_N) 		5 ALA A 211
PHE A 220
SER A 134
LEU A 191
THR A 212
 None
 1.09A 1ao8A-2vd9A:
undetectable		 1ao8A-2vd9A:
16.97
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) 		5 ALA A  11
ASP A  31
LEU A  32
PHE A  35
ARG A  64
 VG9  A1168 ( 3.8A)
VG9  A1168 (-3.0A)
VG9  A1168 (-4.7A)
VG9  A1168 (-3.9A)
VG9  A1168 ( 3.7A)
 0.78A 1ao8A-2w3wA:
20.4		 1ao8A-2w3wA:
36.16
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) 		8 ALA A  11
ASP A  31
LEU A  32
PHE A  35
THR A  50
SER A  53
LEU A  61
THR A 121
 VG9  A1168 ( 3.8A)
VG9  A1168 (-3.0A)
VG9  A1168 (-4.7A)
VG9  A1168 (-3.9A)
NDP  A1169 (-3.4A)
NDP  A1169 ( 3.9A)
VG9  A1168 ( 4.4A)
VG9  A1168 ( 4.7A)
 0.92A 1ao8A-2w3wA:
20.4		 1ao8A-2w3wA:
36.16
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
2w9s DIHYDROFOLATE
REDUCTASE TYPE 1
FROM TN4003

(Staphylococcus
aureus) 		PF00186
(DHFR_1) 		5 ALA A   7
ASP A  27
LEU A  28
THR A  46
ARG A  57
 TOP  A1160 ( 3.6A)
TOP  A1160 (-2.8A)
TOP  A1160 ( 4.6A)
NDP  A1159 (-3.3A)
None
 0.95A 1ao8A-2w9sA:
21.6		 1ao8A-2w9sA:
36.63
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
2w9s DIHYDROFOLATE
REDUCTASE TYPE 1
FROM TN4003

(Staphylococcus
aureus) 		PF00186
(DHFR_1) 		6 ALA A   7
ASP A  27
LEU A  28
THR A  46
SER A  49
THR A 111
 TOP  A1160 ( 3.6A)
TOP  A1160 (-2.8A)
TOP  A1160 ( 4.6A)
NDP  A1159 (-3.3A)
TOP  A1160 (-3.5A)
TOP  A1160 ( 4.5A)
 0.60A 1ao8A-2w9sA:
21.6		 1ao8A-2w9sA:
36.63
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.
3ciy TOLL-LIKE RECEPTOR 3

(Mus musculus) 		PF00560
(LRR_1)
PF13855
(LRR_8) 		6 ALA A 179
ASP A 203
LEU A 202
PHE A 212
LEU A 241
ALA A 231
 None
 1.12A 1ao8A-3ciyA:
undetectable		 1ao8A-3ciyA:
11.08
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
3dfr DIHYDROFOLATE
REDUCTASE

(Lactobacillus
casei) 		PF00186
(DHFR_1) 		10 ALA A   6
ASP A  26
LEU A  27
PHE A  30
THR A  45
SER A  48
PHE A  49
LEU A  54
ARG A  57
ALA A  97
 MTX  A 164 (-3.8A)
MTX  A 164 ( 2.9A)
MTX  A 164 ( 4.5A)
MTX  A 164 ( 4.0A)
NDP  A 163 (-3.4A)
MTX  A 164 (-3.5A)
MTX  A 164 ( 4.5A)
MTX  A 164 ( 4.4A)
MTX  A 164 ( 2.9A)
MTX  A 164 ( 3.8A)
 0.80A 1ao8A-3dfrA:
26.6		 1ao8A-3dfrA:
98.15
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
3dfr DIHYDROFOLATE
REDUCTASE

(Lactobacillus
casei) 		PF00186
(DHFR_1) 		11 LEU A   4
ALA A   6
ASP A  26
LEU A  27
PHE A  30
THR A  45
SER A  48
PHE A  49
LEU A  54
ALA A  97
THR A 116
 MTX  A 164 ( 4.1A)
MTX  A 164 (-3.8A)
MTX  A 164 ( 2.9A)
MTX  A 164 ( 4.5A)
MTX  A 164 ( 4.0A)
NDP  A 163 (-3.4A)
MTX  A 164 (-3.5A)
MTX  A 164 ( 4.5A)
MTX  A 164 ( 4.4A)
MTX  A 164 ( 3.8A)
MTX  A 164 ( 4.3A)
 0.76A 1ao8A-3dfrA:
26.6		 1ao8A-3dfrA:
98.15
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
PHE A  58
SER A 111
LEU A 119
ARG A 122
 RJ6  A 609 (-3.7A)
RJ6  A 609 (-3.0A)
RJ6  A 609 (-4.3A)
RJ6  A 609 ( 3.8A)
RJ6  A 609 (-4.4A)
None
 1.05A 1ao8A-3dg8A:
18.8		 1ao8A-3dg8A:
22.02
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) 		5 ALA A  16
ASP A  54
PHE A  58
SER A 111
THR A 185
 RJ6  A 609 (-3.7A)
RJ6  A 609 (-3.0A)
RJ6  A 609 (-4.3A)
RJ6  A 609 ( 3.8A)
RJ6  A 609 ( 4.5A)
 0.79A 1ao8A-3dg8A:
18.8		 1ao8A-3dg8A:
22.02
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.
3i7a PUTATIVE
METAL-DEPENDENT
PHOSPHOHYDROLASE

(Shewanella
amazonensis) 		PF08668
(HDOD) 		5 LEU A 151
ALA A 202
SER A 223
LEU A 132
ALA A 152
 None
 1.01A 1ao8A-3i7aA:
undetectable		 1ao8A-3i7aA:
19.72
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
3i8a DIHYDROFOLATE
REDUCTASE

(Staphylococcus
aureus) 		PF00186
(DHFR_1) 		5 ALA X   7
ASP X  27
LEU X  28
THR X  46
ARG X  57
 N22  X 219 ( 3.6A)
N22  X 219 (-2.8A)
N22  X 219 (-4.4A)
NDP  X 207 (-3.2A)
None
 0.91A 1ao8A-3i8aX:
21.6		 1ao8A-3i8aX:
35.76
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
3i8a DIHYDROFOLATE
REDUCTASE

(Staphylococcus
aureus) 		PF00186
(DHFR_1) 		6 LEU X   5
ALA X   7
ASP X  27
LEU X  28
THR X  46
THR X 111
 N22  X 219 (-4.0A)
N22  X 219 ( 3.6A)
N22  X 219 (-2.8A)
N22  X 219 (-4.4A)
NDP  X 207 (-3.2A)
N22  X 219 (-4.4A)
 0.58A 1ao8A-3i8aX:
21.6		 1ao8A-3i8aX:
35.76
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
3i8a DIHYDROFOLATE
REDUCTASE

(Staphylococcus
aureus) 		PF00186
(DHFR_1) 		6 LEU X   5
ALA X   7
ASP X  27
THR X  46
SER X  49
THR X 111
 N22  X 219 (-4.0A)
N22  X 219 ( 3.6A)
N22  X 219 (-2.8A)
NDP  X 207 (-3.2A)
N22  X 219 (-3.3A)
N22  X 219 (-4.4A)
 0.73A 1ao8A-3i8aX:
21.6		 1ao8A-3i8aX:
35.76
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
3ia4 DIHYDROFOLATE
REDUCTASE

(Moritella
profunda) 		PF00186
(DHFR_1) 		6 ALA A   8
LEU A  29
PHE A  32
THR A  47
SER A  50
THR A 115
 MTX  A 164 ( 3.7A)
MTX  A 164 (-4.0A)
MTX  A 164 (-4.1A)
NDP  A 163 (-3.4A)
NDP  A 163 ( 3.8A)
MTX  A 164 (-4.3A)
 0.55A 1ao8A-3ia4A:
21.5		 1ao8A-3ia4A:
37.06
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
3ia4 DIHYDROFOLATE
REDUCTASE

(Moritella
profunda) 		PF00186
(DHFR_1) 		5 ALA A   8
PHE A  32
THR A  47
SER A  50
LEU A  55
 MTX  A 164 ( 3.7A)
MTX  A 164 (-4.1A)
NDP  A 163 (-3.4A)
NDP  A 163 ( 3.8A)
MTX  A 164 ( 4.4A)
 0.78A 1ao8A-3ia4A:
21.5		 1ao8A-3ia4A:
37.06
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
3ia4 DIHYDROFOLATE
REDUCTASE

(Moritella
profunda) 		PF00186
(DHFR_1) 		5 LEU A  29
PHE A  32
THR A  47
SER A  50
ARG A  58
 MTX  A 164 (-4.0A)
MTX  A 164 (-4.1A)
NDP  A 163 (-3.4A)
NDP  A 163 ( 3.8A)
MTX  A 164 (-2.9A)
 0.90A 1ao8A-3ia4A:
21.5		 1ao8A-3ia4A:
37.06
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
3ia4 DIHYDROFOLATE
REDUCTASE

(Moritella
profunda) 		PF00186
(DHFR_1) 		5 PHE A  32
THR A  47
SER A  50
LEU A  55
ARG A  58
 MTX  A 164 (-4.1A)
NDP  A 163 (-3.4A)
NDP  A 163 ( 3.8A)
MTX  A 164 ( 4.4A)
MTX  A 164 (-2.9A)
 0.72A 1ao8A-3ia4A:
21.5		 1ao8A-3ia4A:
37.06
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
3ix9 DIHYDROFOLATE
REDUCTASE

(Streptococcus
pneumoniae) 		PF00186
(DHFR_1) 		5 ALA A  10
LEU A  31
PHE A  34
LEU A  58
ARG A  61
 MTX  A 200 (-3.8A)
MTX  A 200 ( 4.1A)
MTX  A 200 (-4.4A)
MTX  A 200 ( 4.0A)
MTX  A 200 (-2.9A)
 0.76A 1ao8A-3ix9A:
23.2		 1ao8A-3ix9A:
32.64
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
3ix9 DIHYDROFOLATE
REDUCTASE

(Streptococcus
pneumoniae) 		PF00186
(DHFR_1) 		6 ALA A  10
LEU A  31
PHE A  34
THR A  49
LEU A  58
THR A 119
 MTX  A 200 (-3.8A)
MTX  A 200 ( 4.1A)
MTX  A 200 (-4.4A)
NDP  A 193 (-3.4A)
MTX  A 200 ( 4.0A)
MTX  A 200 ( 4.5A)
 0.95A 1ao8A-3ix9A:
23.2		 1ao8A-3ix9A:
32.64
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
THR A  69
LEU A  80
THR A 144
 NAP  A 512 (-3.7A)
None
NAP  A 512 (-3.6A)
None
None
 0.90A 1ao8A-3kjrA:
19.2		 1ao8A-3kjrA:
15.58
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) 		5 ALA A  16
ASP A  37
THR A  69
SER A  72
THR A 144
 NAP  A 512 (-3.7A)
None
NAP  A 512 (-3.6A)
NAP  A 512 ( 4.2A)
None
 0.59A 1ao8A-3kjrA:
19.2		 1ao8A-3kjrA:
15.58
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.
3mg3 ORANGE
CAROTENOID-BINDING
PROTEIN

(Synechocystis
sp. PCC 6803) 		PF02136
(NTF2)
PF09150
(Carot_N) 		6 LEU A  68
PHE A 109
THR A  97
SER A 100
LEU A  86
ALA A  67
 None
 1.27A 1ao8A-3mg3A:
undetectable		 1ao8A-3mg3A:
18.55
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.
3os4 NICOTINATE
PHOSPHORIBOSYLTRANSF
ERASE

(Yersinia pestis) 		PF04095
(NAPRTase) 		5 LEU A 154
THR A 187
SER A 190
LEU A 343
ALA A 146
 None
 1.11A 1ao8A-3os4A:
undetectable		 1ao8A-3os4A:
18.93
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.
3r79 UNCHARACTERIZED
PROTEIN

(Agrobacterium
fabrum) 		PF01168
(Ala_racemase_N) 		5 ASP A  97
LEU A 122
PHE A  96
LEU A  84
ALA A  62
 None
 1.08A 1ao8A-3r79A:
undetectable		 1ao8A-3r79A:
22.45
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.
3rg9 BIFUNCTIONAL
DIHYDROFOLATE
REDUCTASE-THYMIDYLAT
E SYNTHASE

(Trypanosoma
brucei) 		PF00186
(DHFR_1) 		6 ALA A  34
ASP A  54
PHE A  58
THR A  86
SER A  89
ARG A 100
 WRA  A 602 (-3.9A)
WRA  A 602 (-2.9A)
WRA  A 602 (-3.9A)
NDP  A 601 ( 3.2A)
WRA  A 602 ( 4.2A)
None
 0.89A 1ao8A-3rg9A:
17.8		 1ao8A-3rg9A:
27.62
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.
3rg9 BIFUNCTIONAL
DIHYDROFOLATE
REDUCTASE-THYMIDYLAT
E SYNTHASE

(Trypanosoma
brucei) 		PF00186
(DHFR_1) 		6 ALA A  34
ASP A  54
PHE A  58
THR A  86
SER A  89
THR A 184
 WRA  A 602 (-3.9A)
WRA  A 602 (-2.9A)
WRA  A 602 (-3.9A)
NDP  A 601 ( 3.2A)
WRA  A 602 ( 4.2A)
WRA  A 602 (-4.2A)
 0.69A 1ao8A-3rg9A:
17.8		 1ao8A-3rg9A:
27.62
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.
3t7b ACETYLGLUTAMATE
KINASE

(Yersinia pestis) 		PF00696
(AA_kinase) 		5 LEU A 167
ALA A 173
LEU A  37
LEU A   8
ALA A 164
 None
 0.94A 1ao8A-3t7bA:
undetectable		 1ao8A-3t7bA:
22.22
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
3tq9 DIHYDROFOLATE
REDUCTASE

(Coxiella
burnetii) 		PF00186
(DHFR_1) 		7 ALA A   8
ASP A  28
LEU A  29
PHE A  32
THR A  47
SER A  50
THR A 115
 MTX  A2001 ( 3.4A)
MTX  A2001 (-2.7A)
MTX  A2001 (-3.9A)
MTX  A2001 (-4.3A)
NDP  A1001 (-3.1A)
NDP  A1001 ( 3.0A)
MTX  A2001 (-4.3A)
 0.60A 1ao8A-3tq9A:
21.8		 1ao8A-3tq9A:
32.97
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
3tq9 DIHYDROFOLATE
REDUCTASE

(Coxiella
burnetii) 		PF00186
(DHFR_1) 		6 ASP A  28
LEU A  29
PHE A  32
THR A  47
SER A  50
ARG A  58
 MTX  A2001 (-2.7A)
MTX  A2001 (-3.9A)
MTX  A2001 (-4.3A)
NDP  A1001 (-3.1A)
NDP  A1001 ( 3.0A)
MTX  A2001 (-2.8A)
 0.82A 1ao8A-3tq9A:
21.8		 1ao8A-3tq9A:
32.97
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
3tq9 DIHYDROFOLATE
REDUCTASE

(Coxiella
burnetii) 		PF00186
(DHFR_1) 		5 LEU A  29
THR A  47
SER A  50
LEU A  55
ARG A  58
 MTX  A2001 (-3.9A)
NDP  A1001 (-3.1A)
NDP  A1001 ( 3.0A)
MTX  A2001 ( 4.5A)
MTX  A2001 (-2.8A)
 0.86A 1ao8A-3tq9A:
21.8		 1ao8A-3tq9A:
32.97
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.
3um6 BIFUNCTIONAL
DIHYDROFOLATE
REDUCTASE-THYMIDYLAT
E SYNTHASE

(Plasmodium
falciparum) 		PF00186
(DHFR_1)
PF00303
(Thymidylat_synt) 		6 ASP A  54
PHE A  58
THR A 108
SER A 111
LEU A 119
ARG A 122
 1CY  A 609 (-2.9A)
1CY  A 609 (-3.5A)
NDP  A 610 ( 3.4A)
1CY  A 609 ( 4.4A)
None
None
 0.94A 1ao8A-3um6A:
18.8		 1ao8A-3um6A:
13.79
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) 		5 ASP A  54
PHE A  58
THR A 108
SER A 111
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 (-4.3A)
 0.79A 1ao8A-3um6A:
18.8		 1ao8A-3um6A:
13.79
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.
3vco DIHYDROFOLATE
REDUCTASE

(Schistosoma
mansoni) 		PF00186
(DHFR_1) 		7 ALA A   8
ASP A  28
PHE A  32
THR A  53
SER A  56
LEU A  64
ARG A  67
 None
None
None
SO4  A 201 (-3.7A)
None
None
None
 0.94A 1ao8A-3vcoA:
16.8		 1ao8A-3vcoA:
26.13
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.
3vco DIHYDROFOLATE
REDUCTASE

(Schistosoma
mansoni) 		PF00186
(DHFR_1) 		6 ALA A   8
ASP A  28
PHE A  32
THR A  53
SER A  56
THR A 133
 None
None
None
SO4  A 201 (-3.7A)
None
None
 0.73A 1ao8A-3vcoA:
16.8		 1ao8A-3vcoA:
26.13
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.
4a3t DNA MISMATCH REPAIR
PROTEIN HSM3

(Saccharomyces
cerevisiae) 		no annotation 5 ASP A 175
LEU A 178
PHE A 174
PHE A 217
LEU A 200
 None
 1.07A 1ao8A-4a3tA:
undetectable		 1ao8A-4a3tA:
14.73
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.
4acj WU:FB25H12 PROTEIN,

(Danio rerio) 		PF07534
(TLD) 		5 LEU A 724
PHE A 753
PHE A 710
ALA A 704
THR A 778
 None
 1.06A 1ao8A-4acjA:
undetectable		 1ao8A-4acjA:
20.67
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.
4g8z DIHYDROFOLATE
REDUCTASE

(Pneumocystis
jirovecii) 		PF00186
(DHFR_1) 		6 ALA X  12
PHE X  36
THR X  61
SER X  64
LEU X  72
ARG X  75
 NDP  X 302 ( 3.8A)
TOP  X 301 (-3.9A)
NDP  X 302 (-3.4A)
TOP  X 301 (-3.3A)
None
None
 0.99A 1ao8A-4g8zX:
18.5		 1ao8A-4g8zX:
27.54
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.
4g8z DIHYDROFOLATE
REDUCTASE

(Pneumocystis
jirovecii) 		PF00186
(DHFR_1) 		5 ALA X  12
PHE X  36
THR X  61
SER X  64
THR X 144
 NDP  X 302 ( 3.8A)
TOP  X 301 (-3.9A)
NDP  X 302 (-3.4A)
TOP  X 301 (-3.3A)
TOP  X 301 (-4.5A)
 0.56A 1ao8A-4g8zX:
18.5		 1ao8A-4g8zX:
27.54
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) 		5 ALA A  11
PHE A  36
THR A  58
LEU A  69
ARG A  72
 14Q  A 202 ( 3.7A)
14Q  A 202 (-4.0A)
NDP  A 201 (-3.7A)
None
None
 0.92A 1ao8A-4h96A:
17.2		 1ao8A-4h96A:
30.54
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) 		5 ALA A  11
PHE A  36
THR A  58
LEU A  69
THR A 133
 14Q  A 202 ( 3.7A)
14Q  A 202 (-4.0A)
NDP  A 201 (-3.7A)
None
14Q  A 202 ( 4.6A)
 0.83A 1ao8A-4h96A:
17.2		 1ao8A-4h96A:
30.54
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.
4h98 DIHYDROFOLATE
REDUCTASE

([Candida]
glabrata) 		PF00186
(DHFR_1) 		6 ALA A  11
PHE A  36
THR A  58
SER A  61
LEU A  69
ARG A  72
 14Q  A 302 ( 3.4A)
14Q  A 302 (-3.8A)
NDP  A 301 (-3.5A)
14Q  A 302 (-2.6A)
None
None
 1.13A 1ao8A-4h98A:
17.3		 1ao8A-4h98A:
27.91
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.
4h98 DIHYDROFOLATE
REDUCTASE

([Candida]
glabrata) 		PF00186
(DHFR_1) 		6 ALA A  11
PHE A  36
THR A  58
SER A  61
LEU A  69
THR A 140
 14Q  A 302 ( 3.4A)
14Q  A 302 (-3.8A)
NDP  A 301 (-3.5A)
14Q  A 302 (-2.6A)
None
14Q  A 302 (-4.2A)
 1.07A 1ao8A-4h98A:
17.3		 1ao8A-4h98A:
27.91
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.
4jhp X-LINKED RETINITIS
PIGMENTOSA GTPASE
REGULATOR

(Homo sapiens) 		PF00415
(RCC1) 		6 LEU C  91
ALA C 154
THR C  99
PHE C 130
LEU C  84
ALA C  92
 None
 1.23A 1ao8A-4jhpC:
undetectable		 1ao8A-4jhpC:
15.09
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) 		6 ALA A   7
ASP A  27
PHE A  31
THR A  46
SER A  49
THR A 113
 TMQ  A 202 ( 3.5A)
TMQ  A 202 ( 2.7A)
TMQ  A 202 (-4.0A)
NDP  A 201 (-3.4A)
NDP  A 201 (-3.6A)
TMQ  A 202 (-4.2A)
 0.71A 1ao8A-4m2xA:
19.4		 1ao8A-4m2xA:
34.86
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 ASP A  27
PHE A  31
THR A  46
SER A  49
ARG A  60
 TMQ  A 202 ( 2.7A)
TMQ  A 202 (-4.0A)
NDP  A 201 (-3.4A)
NDP  A 201 (-3.6A)
None
 1.01A 1ao8A-4m2xA:
19.4		 1ao8A-4m2xA:
34.86
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
4m7v DIHYDROFOLATE
REDUCTASE

(Enterococcus
faecalis) 		PF00186
(DHFR_1) 		5 ALA A   7
ASP A  27
LEU A  28
PHE A  31
ARG A  58
 RAR  A 200 ( 3.6A)
RAR  A 200 (-2.6A)
RAR  A 200 (-3.8A)
RAR  A 200 (-3.8A)
RAR  A 200 ( 3.2A)
 0.86A 1ao8A-4m7vA:
22.4		 1ao8A-4m7vA:
38.37
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
4m7v DIHYDROFOLATE
REDUCTASE

(Enterococcus
faecalis) 		PF00186
(DHFR_1) 		6 ALA A   7
ASP A  27
LEU A  28
PHE A  31
THR A  46
THR A 116
 RAR  A 200 ( 3.6A)
RAR  A 200 (-2.6A)
RAR  A 200 (-3.8A)
RAR  A 200 (-3.8A)
NAP  A 201 (-3.0A)
RAR  A 200 (-4.4A)
 0.74A 1ao8A-4m7vA:
22.4		 1ao8A-4m7vA:
38.37
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
4p68 DIHYDROFOLATE
REDUCTASE

(Escherichia
coli) 		PF00186
(DHFR_1) 		6 ALA A   7
ASP A  27
PHE A  31
THR A  46
SER A  49
ARG A  57
 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 (-3.0A)
 0.91A 1ao8A-4p68A:
21.4		 1ao8A-4p68A:
30.06
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
4p68 DIHYDROFOLATE
REDUCTASE

(Escherichia
coli) 		PF00186
(DHFR_1) 		6 ALA A   7
ASP A  27
PHE A  31
THR A  46
SER A  49
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 ( 4.5A)
 0.67A 1ao8A-4p68A:
21.4		 1ao8A-4p68A:
30.06
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.
4wjm RIBOKINASE:CARBOHYDR
ATE KINASE, PFKB

(Brucella
abortus) 		PF00294
(PfkB) 		5 ALA A 298
ASP A 249
THR A  64
SER A  68
ALA A  28
 None
ANP  A 401 ( 4.3A)
None
None
None
 1.10A 1ao8A-4wjmA:
undetectable		 1ao8A-4wjmA:
20.91
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.
4xb4 ORANGE
CAROTENOID-BINDING
PROTEIN

(Synechocystis
sp. PCC 6803) 		PF09150
(Carot_N) 		5 LEU A  68
PHE A 109
THR A  97
SER A 100
ALA A  67
 None
 1.08A 1ao8A-4xb4A:
undetectable		 1ao8A-4xb4A:
21.39
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.
5csc CITRATE SYNTHASE

(Gallus gallus) 		PF00285
(Citrate_synt) 		5 ALA B 414
LEU B  13
THR B  55
LEU B  95
ALA B 407
 None
 1.11A 1ao8A-5cscB:
undetectable		 1ao8A-5cscB:
17.01
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.
5dxv RETHREADED DHFR

(synthetic
construct) 		PF00186
(DHFR_1) 		5 ALA A   7
LEU A  45
PHE A  48
THR A  63
ARG A  74
 NAP  A 201 (-3.7A)
PEG  A 202 (-4.2A)
PEG  A 202 ( 3.7A)
NAP  A 201 (-3.7A)
None
 0.98A 1ao8A-5dxvA:
13.1		 1ao8A-5dxvA:
26.26
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) 		5 ALA A   7
LEU A  45
PHE A  48
THR A  63
THR A 130
 NAP  A 201 (-3.7A)
PEG  A 202 (-4.2A)
PEG  A 202 ( 3.7A)
NAP  A 201 (-3.7A)
CME  A 140 ( 4.5A)
 0.88A 1ao8A-5dxvA:
13.1		 1ao8A-5dxvA:
26.26
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) 		5 ALA A   7
LEU A  45
THR A  63
LEU A  71
ARG A  74
 NAP  A 201 (-3.7A)
PEG  A 202 (-4.2A)
NAP  A 201 (-3.7A)
None
None
 1.12A 1ao8A-5dxvA:
13.1		 1ao8A-5dxvA:
26.26
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) 		5 ALA A   7
PHE A  48
THR A  63
SER A  66
ARG A  74
 NAP  A 201 (-3.7A)
PEG  A 202 ( 3.7A)
NAP  A 201 (-3.7A)
NAP  A 201 ( 4.9A)
None
 0.96A 1ao8A-5dxvA:
13.1		 1ao8A-5dxvA:
26.26
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) 		5 ALA A   7
PHE A  48
THR A  63
SER A  66
THR A 130
 NAP  A 201 (-3.7A)
PEG  A 202 ( 3.7A)
NAP  A 201 (-3.7A)
NAP  A 201 ( 4.9A)
CME  A 140 ( 4.5A)
 0.73A 1ao8A-5dxvA:
13.1		 1ao8A-5dxvA:
26.26
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) 		5 ALA A   7
THR A  63
SER A  66
LEU A  71
ARG A  74
 NAP  A 201 (-3.7A)
NAP  A 201 (-3.7A)
NAP  A 201 ( 4.9A)
None
None
 1.08A 1ao8A-5dxvA:
13.1		 1ao8A-5dxvA:
26.26
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.
5m3c DIGUANYLATE CYCLASE

(Pseudomonas
aeruginosa) 		no annotation 5 LEU A 830
ALA A 944
PHE A 937
LEU A 898
ALA A 829
 None
 1.06A 1ao8A-5m3cA:
undetectable		 1ao8A-5m3cA:
21.57
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.
5t0l BIFUNCTIONAL
DIHYDROFOLATE
REDUCTASE-THYMIDYLAT
E SYNTHASE

(Toxoplasma
gondii) 		PF00186
(DHFR_1)
PF00303
(Thymidylat_synt) 		5 ALA A  10
ASP A  31
PHE A  35
THR A  83
ARG A  97
 73X  A 704 (-4.0A)
73X  A 704 (-2.8A)
73X  A 704 (-3.2A)
NDP  A 702 (-3.2A)
None
 0.75A 1ao8A-5t0lA:
19.0		 1ao8A-5t0lA:
14.49
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) 		6 ALA A  10
ASP A  31
PHE A  35
THR A  83
SER A  86
THR A 172
 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)
73X  A 704 (-4.2A)
 0.68A 1ao8A-5t0lA:
19.0		 1ao8A-5t0lA:
14.49
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.
5tc1 MATURATION PROTEIN

(Escherichia
virus MS2) 		PF03863
(Phage_mat-A) 		5 LEU M 153
ALA M 383
SER M 373
LEU M 272
ALA M 150
 None
 0.99A 1ao8A-5tc1M:
undetectable		 1ao8A-5tc1M:
18.44
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.
5tw7 GMP SYNTHASE
[GLUTAMINE-HYDROLYZI
NG]

(Neisseria
gonorrhoeae) 		PF00117
(GATase)
PF00958
(GMP_synt_C)
PF02540
(NAD_synthase) 		5 ASP A 418
PHE A 421
THR A 440
LEU A 488
ALA A 470
 None
 1.09A 1ao8A-5tw7A:
undetectable		 1ao8A-5tw7A:
15.81
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.
5u89 AMINO ACID
ADENYLATION DOMAIN
PROTEIN

(Geobacillus sp.
Y4.1MC1) 		PF00501
(AMP-binding)
PF00550
(PP-binding)
PF00668
(Condensation)
PF13193
(AMP-binding_C) 		5 LEU A1292
ALA A1298
LEU A1361
PHE A1358
LEU A1477
 None
 1.09A 1ao8A-5u89A:
undetectable		 1ao8A-5u89A:
10.13
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.
6cxm DIHYDROFOLATE
REDUCTASE

(Mycolicibacterium
smegmatis) 		no annotation 6 ALA A   8
ASP A  28
LEU A  29
PHE A  32
THR A  47
THR A 111
 NAP  A 201 (-3.9A)
MMV  A 202 (-2.9A)
MMV  A 202 (-4.7A)
MMV  A 202 (-3.7A)
NAP  A 201 (-3.3A)
MMV  A 202 (-4.4A)
 0.74A 1ao8A-6cxmA:
19.6		 1ao8A-6cxmA:
22.75
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.
6cxm DIHYDROFOLATE
REDUCTASE

(Mycolicibacterium
smegmatis) 		no annotation 6 ALA A   8
ASP A  28
PHE A  32
THR A  47
SER A  50
ARG A  61
 NAP  A 201 (-3.9A)
MMV  A 202 (-2.9A)
MMV  A 202 (-3.7A)
NAP  A 201 (-3.3A)
NAP  A 201 ( 3.9A)
MMV  A 202 (-2.8A)
 1.00A 1ao8A-6cxmA:
19.6		 1ao8A-6cxmA:
22.75
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.
6cxm DIHYDROFOLATE
REDUCTASE

(Mycolicibacterium
smegmatis) 		no annotation 6 ALA A   8
ASP A  28
PHE A  32
THR A  47
SER A  50
THR A 111
 NAP  A 201 (-3.9A)
MMV  A 202 (-2.9A)
MMV  A 202 (-3.7A)
NAP  A 201 (-3.3A)
NAP  A 201 ( 3.9A)
MMV  A 202 (-4.4A)
 0.76A 1ao8A-6cxmA:
19.6		 1ao8A-6cxmA:
22.75
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.
6cxm DIHYDROFOLATE
REDUCTASE

(Mycolicibacterium
smegmatis) 		no annotation 5 PHE A  32
THR A  47
SER A  50
LEU A  58
ARG A  61
 MMV  A 202 (-3.7A)
NAP  A 201 (-3.3A)
NAP  A 201 ( 3.9A)
MMV  A 202 (-4.2A)
MMV  A 202 (-2.8A)
 0.96A 1ao8A-6cxmA:
19.6		 1ao8A-6cxmA:
22.75
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.
6e4e -

(-) 		no annotation 5 ALA A   7
ASP A  27
LEU A  28
THR A  46
ARG A  57
 MMV  A 202 ( 3.5A)
MMV  A 202 (-2.9A)
MMV  A 202 (-4.2A)
NAP  A 201 ( 3.3A)
None
 0.94A 1ao8A-6e4eA:
21.7		 1ao8A-6e4eA:
undetectable
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 6 LEU A   5
ALA A   7
ASP A  27
LEU A  28
THR A  46
THR A 111
 MMV  A 202 (-4.2A)
MMV  A 202 ( 3.5A)
MMV  A 202 (-2.9A)
MMV  A 202 (-4.2A)
NAP  A 201 ( 3.3A)
MMV  A 202 (-4.3A)
 0.45A 1ao8A-6e4eA:
21.7		 1ao8A-6e4eA:
undetectable
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 6 LEU A   5
ALA A   7
ASP A  27
THR A  46
SER A  49
THR A 111
 MMV  A 202 (-4.2A)
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)
 0.65A 1ao8A-6e4eA:
21.7		 1ao8A-6e4eA:
undetectable
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.
6ez8 HUNTINGTIN

(Homo sapiens) 		no annotation 5 LEU A2221
ALA A2281
LEU A2253
THR A2566
ALA A2222
 None
 1.01A 1ao8A-6ez8A:
undetectable		 1ao8A-6ez8A:
13.38