SIMILAR PATTERNS OF AMINO ACIDS FOR 4ECK_B_FOLB703

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.
1ajo CIRCULARLY PERMUTED
(1-3,1-4)-BETA-D-GLU
CAN
4-GLUCANOHYDROLASE
CPA16M-127

(Paenibacillus
macerans) 		PF00722
(Glyco_hydro_16) 		5 VAL A 165
ALA A  22
PHE A 179
SER A 178
VAL A  83
 None
 1.19A 4eckB-1ajoA:
undetectable		 4eckB-1ajoA:
19.74
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.
1b25 PROTEIN
(FORMALDEHYDE
FERREDOXIN
OXIDOREDUCTASE)

(Pyrococcus
furiosus) 		PF01314
(AFOR_C)
PF02730
(AFOR_N) 		5 VAL A 199
ALA A  97
LEU A  93
PHE A  60
LEU A  58
 None
None
PTT  A 800 (-4.6A)
None
None
 1.07A 4eckB-1b25A:
undetectable		 4eckB-1b25A:
23.61
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.
1bjw ASPARTATE
AMINOTRANSFERASE

(Thermus
thermophilus) 		PF00155
(Aminotran_1_2) 		5 VAL A 120
LEU A 112
SER A 127
PHE A 105
VAL A 169
 None
 1.14A 4eckB-1bjwA:
2.1		 4eckB-1bjwA:
21.97
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.
1cz3 DIHYDROFOLATE
REDUCTASE

(Thermotoga
maritima) 		PF00186
(DHFR_1) 		7 VAL A   6
ALA A   8
ASP A  27
PHE A  31
LEU A  55
ARG A  58
THR A 121
 None
 0.89A 4eckB-1cz3A:
16.9		 4eckB-1cz3A:
15.92
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.
1dr6 DIHYDROFOLATE
REDUCTASE

(Gallus gallus) 		PF00186
(DHFR_1) 		7 ALA A   9
LEU A  22
PHE A  34
LEU A  67
ARG A  70
VAL A 115
THR A 136
 HBI  A 198 ( 3.6A)
NAP  A 191 ( 4.7A)
HBI  A 198 (-4.1A)
None
None
HBI  A 198 ( 4.3A)
HBI  A 198 ( 4.5A)
 0.66A 4eckB-1dr6A:
21.6		 4eckB-1dr6A:
16.37
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.
1etz FAB NC10.14 - HEAVY
CHAIN

(Mus musculus) 		no annotation 5 PHE H  27
SER H  25
LEU H   4
VAL H  36
THR H  31
 None
 1.09A 4eckB-1etzH:
undetectable		 4eckB-1etzH:
15.45
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.
1juv DIHYDROFOLATE
REDUCTASE

(Escherichia
virus T4) 		PF00186
(DHFR_1) 		5 VAL A   5
LEU A  28
PHE A  40
LEU A  63
ARG A  66
 None
 1.14A 4eckB-1juvA:
15.1		 4eckB-1juvA:
15.93
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.
1o8c YHDH

(Escherichia
coli) 		PF00107
(ADH_zinc_N)
PF08240
(ADH_N) 		5 VAL A  34
ALA A  99
LEU A  25
PHE A  65
LEU A 109
 None
 1.19A 4eckB-1o8cA:
undetectable		 4eckB-1o8cA:
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.
1o8c YHDH

(Escherichia
coli) 		PF00107
(ADH_zinc_N)
PF08240
(ADH_N) 		5 VAL A  34
ALA A  99
PHE A  65
LEU A 109
VAL A  32
 None
 1.06A 4eckB-1o8cA:
undetectable		 4eckB-1o8cA:
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.
1u0s CHEMOTAXIS PROTEIN
CHEA

(Thermotoga
maritima) 		PF07194
(P2) 		5 VAL A 229
LEU A 203
SER A 193
VAL A 183
THR A 213
 None
 1.07A 4eckB-1u0sA:
undetectable		 4eckB-1u0sA:
8.35
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.
1u70 DIHYDROFOLATE
REDUCTASE

(Mus musculus) 		PF00186
(DHFR_1) 		6 ALA A   9
PHE A  34
LEU A  67
ARG A  70
VAL A 115
THR A 136
 NDP  A 188 (-3.6A)
MTX  A 187 (-4.3A)
MTX  A 187 ( 4.5A)
MTX  A 187 (-3.1A)
MTX  A 187 ( 4.0A)
MTX  A 187 (-4.4A)
 0.63A 4eckB-1u70A:
21.6		 4eckB-1u70A:
14.92
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.
1u71 DIHYDROFOLATE
REDUCTASE

(Homo sapiens) 		PF00186
(DHFR_1) 		6 ALA A   9
PHE A  34
LEU A  67
ARG A  70
VAL A 115
THR A 136
 MXA  A 187 (-3.6A)
MXA  A 187 (-3.9A)
None
None
MXA  A 187 (-4.3A)
MXA  A 187 (-4.3A)
 0.69A 4eckB-1u71A:
21.3		 4eckB-1u71A:
15.20
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.
1xa0 PUTATIVE NADPH
DEPENDENT
OXIDOREDUCTASES

(Geobacillus
stearothermophilus) 		PF00107
(ADH_zinc_N) 		5 VAL A   8
LEU A 327
SER A  24
LEU A  28
VAL A  63
 None
 1.09A 4eckB-1xa0A:
undetectable		 4eckB-1xa0A:
21.15
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.
1zdr DIHYDROFOLATE
REDUCTASE

(Geobacillus
stearothermophilus) 		PF00186
(DHFR_1) 		7 ALA A   7
LEU A  20
ASP A  27
PHE A  31
LEU A  54
ARG A  57
THR A 115
 None
None
None
SO4  A3486 (-4.1A)
SO4  A3486 (-4.2A)
SO4  A3484 (-3.3A)
None
 0.78A 4eckB-1zdrA:
18.6		 4eckB-1zdrA:
14.59
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.
2a3n PUTATIVE
GLUCOSAMINE-FRUCTOSE
-6-PHOSPHATE
AMINOTRANSFERASE

(Salmonella
enterica) 		PF01380
(SIS) 		5 VAL A  94
LEU A 157
SER A  49
LEU A 131
VAL A 120
 None
 1.13A 4eckB-2a3nA:
undetectable		 4eckB-2a3nA:
20.86
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.
2blb DIHYDROFOLATE
REDUCTASE-THYMIDYLAT
E SYNTHASE

(Plasmodium
vivax) 		PF00186
(DHFR_1) 		8 ALA A  15
LEU A  45
ASP A  53
PHE A  57
SER A  58
LEU A 128
ARG A 131
THR A 194
 CP7  A1240 (-3.7A)
NDP  A1239 (-4.8A)
CP7  A1240 (-3.1A)
CP7  A1240 ( 4.1A)
MES  A1241 (-3.1A)
MES  A1241 (-4.5A)
MES  A1241 (-2.7A)
CP7  A1240 (-4.1A)
 0.70A 4eckB-2blbA:
20.5		 4eckB-2blbA:
15.37
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.
2bmy RIPENING-ASSOCIATED
PROTEIN

(Musa acuminata) 		PF01419
(Jacalin) 		5 VAL A  42
LEU A 132
PHE A 124
LEU A  73
VAL A  29
 None
 1.13A 4eckB-2bmyA:
undetectable		 4eckB-2bmyA:
13.20
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.
2g40 CONSERVED
HYPOTHETICAL PROTEIN

(Deinococcus
radiodurans) 		PF02589
(LUD_dom) 		5 VAL A 210
LEU A 206
PHE A  48
SER A 125
VAL A 154
 None
 1.18A 4eckB-2g40A:
undetectable		 4eckB-2g40A:
17.18
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.
2gi7 GPVI PROTEIN

(Homo sapiens) 		PF13895
(Ig_2) 		5 VAL A 110
ALA A  98
LEU A  96
SER A 155
VAL A 150
 None
 1.11A 4eckB-2gi7A:
undetectable		 4eckB-2gi7A:
16.09
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 VAL A  26
ALA A  28
ASP A  48
PHE A  52
LEU A  91
ARG A  94
THR A 178
 None
NAP  A 523 (-3.7A)
None
None
None
None
None
 0.67A 4eckB-2h2qA:
38.6		 4eckB-2h2qA:
43.97
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.
2kmw UNCHARACTERIZED
PROTEIN AT3G03773

(Arabidopsis
thaliana) 		PF04969
(CS) 		5 VAL A   7
LEU A  43
PHE A  52
SER A  53
VAL A  20
 None
 1.18A 4eckB-2kmwA:
undetectable		 4eckB-2kmwA:
14.60
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.
2kp5 PUTATIVE
UNCHARACTERIZED
PROTEIN

(Hahella
chejuensis) 		PF00030
(Crystall) 		5 VAL A  45
ALA A  70
LEU A  73
PHE A  54
VAL A   5
 None
 1.13A 4eckB-2kp5A:
undetectable		 4eckB-2kp5A:
10.15
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.
2kxp F-ACTIN-CAPPING
PROTEIN SUBUNIT BETA
ISOFORMS 1 AND 2

(Gallus gallus) 		PF01115
(F_actin_cap_B) 		6 VAL B 453
LEU B 347
ASP B 344
SER B 341
VAL B 431
THR B 472
 None
 1.09A 4eckB-2kxpB:
undetectable		 4eckB-2kxpB:
18.88
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.
2mng POTASSIUM/SODIUM
HYPERPOLARIZATION-AC
TIVATED CYCLIC
NUCLEOTIDE-GATED
CHANNEL 4

(Homo sapiens) 		PF00027
(cNMP_binding) 		5 PHE A 658
PHE A 634
LEU A 681
VAL A 640
THR A 644
 None
 1.17A 4eckB-2mngA:
undetectable		 4eckB-2mngA:
13.05
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.
2o3a UPF0106 PROTEIN
AF_0751

(Archaeoglobus
fulgidus) 		PF01994
(Trm56) 		5 VAL A 101
LEU A   1
PHE A 136
LEU A  86
VAL A  77
 None
 1.15A 4eckB-2o3aA:
undetectable		 4eckB-2o3aA:
12.66
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
2oip CHAIN A, CRYSTAL
STRUCTURE OF DHFR

(Cryptosporidium
hominis) 		PF00186
(DHFR_1)
PF00303
(Thymidylat_synt) 		9 VAL A   9
ALA A  11
LEU A  25
ASP A  32
PHE A  36
SER A  37
LEU A  67
ARG A  70
THR A 134
 MTX  A 605 ( 4.0A)
MTX  A 605 ( 3.6A)
MTX  A 605 ( 4.6A)
MTX  A 605 ( 3.0A)
MTX  A 605 ( 4.1A)
MTX  A 605 ( 2.9A)
MTX  A 605 ( 4.4A)
MTX  A 605 ( 3.1A)
MTX  A 605 ( 4.2A)
 0.81A 4eckB-2oipA:
42.9		 4eckB-2oipA:
42.90
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.
2qk8 DIHYDROFOLATE
REDUCTASE

(Bacillus
anthracis) 		PF00186
(DHFR_1) 		5 ALA A   8
LEU A  21
LEU A  55
ARG A  58
THR A 115
 MTX  A 200 ( 3.4A)
MTX  A 200 ( 4.5A)
MTX  A 200 ( 4.1A)
MTX  A 200 ( 2.8A)
MTX  A 200 ( 4.4A)
 0.82A 4eckB-2qk8A:
18.7		 4eckB-2qk8A:
14.74
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.
2vbf BRANCHED-CHAIN
ALPHA-KETOACID
DECARBOXYLASE

(Lactococcus
lactis) 		PF00205
(TPP_enzyme_M)
PF02775
(TPP_enzyme_C)
PF02776
(TPP_enzyme_N) 		5 VAL A 160
SER A 151
LEU A  15
VAL A  94
THR A 135
 VAL  A 160 ( 0.6A)
SER  A 151 ( 0.0A)
LEU  A  15 ( 0.6A)
VAL  A  94 ( 0.6A)
THR  A 135 ( 0.8A)
 1.19A 4eckB-2vbfA:
undetectable		 4eckB-2vbfA:
21.36
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.
2w3w DIHYDROFOLATE
REDUCTASE

(Mycobacterium
avium) 		PF00186
(DHFR_1) 		7 VAL A   9
ALA A  11
ASP A  31
PHE A  35
LEU A  61
ARG A  64
THR A 121
 VG9  A1168 (-4.2A)
VG9  A1168 ( 3.8A)
VG9  A1168 (-3.0A)
VG9  A1168 (-3.9A)
VG9  A1168 ( 4.4A)
VG9  A1168 ( 3.7A)
VG9  A1168 ( 4.7A)
 0.89A 4eckB-2w3wA:
19.4		 4eckB-2w3wA:
16.13
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.
2w9s DIHYDROFOLATE
REDUCTASE TYPE 1
FROM TN4003

(Staphylococcus
aureus) 		PF00186
(DHFR_1) 		6 ALA A   7
LEU A  20
ASP A  27
LEU A  54
ARG A  57
THR A 111
 TOP  A1160 ( 3.6A)
TOP  A1160 ( 4.2A)
TOP  A1160 (-2.8A)
None
None
TOP  A1160 ( 4.5A)
 0.74A 4eckB-2w9sA:
19.3		 4eckB-2w9sA:
14.66
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.
2y8n 4-HYDROXYPHENYLACETA
TE DECARBOXYLASE
LARGE SUBUNIT

(Clostridium
scatologenes) 		PF01228
(Gly_radical)
PF02901
(PFL-like) 		5 VAL A 395
ALA A 137
PHE A 214
SER A 216
VAL A 399
 None
 1.10A 4eckB-2y8nA:
undetectable		 4eckB-2y8nA:
20.78
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.
2ywb GMP SYNTHASE
[GLUTAMINE-HYDROLYZI
NG]

(Thermus
thermophilus) 		PF00117
(GATase)
PF00958
(GMP_synt_C) 		5 VAL A 241
ALA A 215
LEU A 213
ARG A 273
VAL A 268
 None
 0.89A 4eckB-2ywbA:
undetectable		 4eckB-2ywbA:
22.40
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.
2z7x TOLL-LIKE RECEPTOR
1, VARIABLE
LYMPHOCYTE RECEPTOR
B

(Eptatretus
burgeri;
Homo sapiens) 		PF11921
(DUF3439)
PF13855
(LRR_8) 		5 VAL B 273
PHE B 276
PHE B 261
LEU B 251
THR B 297
 None
 1.18A 4eckB-2z7xB:
undetectable		 4eckB-2z7xB:
22.92
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.
3b2d LYMPHOCYTE ANTIGEN
86

(Homo sapiens) 		PF02221
(E1_DerP2_DerF2) 		5 VAL C  40
ALA C 157
LEU C 142
PHE C 131
LEU C  62
 None
 1.16A 4eckB-3b2dC:
undetectable		 4eckB-3b2dC:
12.44
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.
3dfr DIHYDROFOLATE
REDUCTASE

(Lactobacillus
casei) 		PF00186
(DHFR_1) 		7 ALA A   6
LEU A  19
ASP A  26
PHE A  30
LEU A  54
ARG A  57
THR A 116
 MTX  A 164 (-3.8A)
MTX  A 164 (-4.5A)
MTX  A 164 ( 2.9A)
MTX  A 164 ( 4.0A)
MTX  A 164 ( 4.4A)
MTX  A 164 ( 2.9A)
MTX  A 164 ( 4.3A)
 0.91A 4eckB-3dfrA:
19.5		 4eckB-3dfrA:
14.26
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.
3dg8 BIFUNCTIONAL
DIHYDROFOLATE
REDUCTASE-THYMIDYLAT
E SYNTHASE

(Plasmodium
falciparum) 		PF00186
(DHFR_1) 		7 ALA A  16
LEU A  46
ASP A  54
PHE A  58
LEU A 119
ARG A 122
THR A 185
 RJ6  A 609 (-3.7A)
RJ6  A 609 (-3.8A)
RJ6  A 609 (-3.0A)
RJ6  A 609 (-4.3A)
RJ6  A 609 (-4.4A)
None
RJ6  A 609 ( 4.5A)
 0.72A 4eckB-3dg8A:
20.9		 4eckB-3dg8A:
18.78
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
LEU A  46
ASP A  54
PHE A 116
LEU A 119
ARG A 122
 RJ6  A 609 (-3.7A)
RJ6  A 609 (-3.8A)
RJ6  A 609 (-3.0A)
None
RJ6  A 609 (-4.4A)
None
 0.81A 4eckB-3dg8A:
20.9		 4eckB-3dg8A:
18.78
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
LEU X  20
ASP X  27
LEU X  54
ARG X  57
THR X 111
 N22  X 219 ( 3.6A)
N22  X 219 ( 4.6A)
N22  X 219 (-2.8A)
None
None
N22  X 219 (-4.4A)
 0.85A 4eckB-3i8aX:
19.5		 4eckB-3i8aX:
14.68
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) 		5 ALA A   8
PHE A  32
LEU A  55
ARG A  58
THR A 115
 MTX  A 164 ( 3.7A)
MTX  A 164 (-4.1A)
MTX  A 164 ( 4.4A)
MTX  A 164 (-2.9A)
MTX  A 164 (-4.3A)
 0.81A 4eckB-3ia4A:
19.2		 4eckB-3ia4A:
15.09
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.
3ix9 DIHYDROFOLATE
REDUCTASE

(Streptococcus
pneumoniae) 		PF00186
(DHFR_1) 		8 ALA A  10
LEU A  23
PHE A  34
MET A  53
LEU A  58
ARG A  61
VAL A 100
THR A 119
 MTX  A 200 (-3.8A)
NDP  A 193 ( 4.1A)
MTX  A 200 (-4.4A)
MTX  A 200 ( 4.4A)
MTX  A 200 ( 4.0A)
MTX  A 200 (-2.9A)
MTX  A 200 ( 4.0A)
MTX  A 200 ( 4.5A)
 0.99A 4eckB-3ix9A:
19.1		 4eckB-3ix9A:
15.57
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.
3ix9 DIHYDROFOLATE
REDUCTASE

(Streptococcus
pneumoniae) 		PF00186
(DHFR_1) 		5 VAL A 100
LEU A  23
PHE A  34
LEU A  58
ARG A  61
 MTX  A 200 ( 4.0A)
NDP  A 193 ( 4.1A)
MTX  A 200 (-4.4A)
MTX  A 200 ( 4.0A)
MTX  A 200 (-2.9A)
 1.05A 4eckB-3ix9A:
19.1		 4eckB-3ix9A:
15.57
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.
3j97 VESICLE-FUSING
ATPASE

(Cricetulus
griseus) 		PF00004
(AAA)
PF02359
(CDC48_N)
PF02933
(CDC48_2) 		5 ASP A 328
PHE A 327
LEU A 354
VAL A 369
THR A 267
 None
 0.91A 4eckB-3j97A:
undetectable		 4eckB-3j97A:
23.62
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.
3jro FUSION PROTEIN OF
PROTEIN TRANSPORT
PROTEIN SEC13 AND
NUCLEOPORIN NUP145

(Saccharomyces
cerevisiae) 		PF00400
(WD40)
PF12110
(Nup96) 		5 ALA A 143
LEU A 196
SER A 152
LEU A 222
VAL A 182
 None
 1.11A 4eckB-3jroA:
undetectable		 4eckB-3jroA:
21.52
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.
3jrp FUSION PROTEIN OF
PROTEIN TRANSPORT
PROTEIN SEC13 AND
NUCLEOPORIN NUP145

(Saccharomyces
cerevisiae) 		PF00400
(WD40) 		5 ALA A 143
LEU A 196
SER A 152
LEU A 222
VAL A 182
 None
 1.14A 4eckB-3jrpA:
undetectable		 4eckB-3jrpA:
22.53
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.
3kb6 D-LACTATE
DEHYDROGENASE

(Aquifex
aeolicus) 		PF00389
(2-Hacid_dh)
PF02826
(2-Hacid_dh_C) 		5 LEU A 265
ASP A  52
PHE A  49
SER A  72
THR A   6
 None
None
PPI  A 398 (-4.0A)
LAC  A 399 (-4.3A)
None
 1.12A 4eckB-3kb6A:
2.3		 4eckB-3kb6A:
20.68
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.
3kg7 CURH

(Lyngbya
majuscula) 		PF14765
(PS-DH) 		5 VAL A 982
ALA A 986
LEU A 941
LEU A1098
ARG A1140
 None
 1.06A 4eckB-3kg7A:
undetectable		 4eckB-3kg7A:
18.74
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
3kjr DIHYDROFOLATE
REDUCTASE/THYMIDYLAT
E SYNTHASE

(Babesia bovis) 		PF00186
(DHFR_1)
PF00303
(Thymidylat_synt) 		5 ALA A  16
ASP A  37
LEU A  80
ARG A  83
THR A 144
 NAP  A 512 (-3.7A)
None
None
None
None
 0.43A 4eckB-3kjrA:
44.4		 4eckB-3kjrA:
40.45
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.
3l0i DRRA

(Legionella
pneumophila) 		PF14860
(DrrA_P4M) 		5 ALA A 419
ASP A 415
SER A 465
LEU A 504
VAL A 518
 None
 1.12A 4eckB-3l0iA:
undetectable		 4eckB-3l0iA:
20.16
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.
3l4k DNA TOPOISOMERASE 2

(Saccharomyces
cerevisiae) 		PF00521
(DNA_topoisoIV)
PF01751
(Toprim)
PF16898
(TOPRIM_C) 		5 VAL A 463
LEU A 624
PHE A 617
MET A 524
LEU A 456
 None
 1.19A 4eckB-3l4kA:
undetectable		 4eckB-3l4kA:
21.62
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.
3mck C705 MONOCLONAL
HEAVY CHAIN

(Mus musculus) 		no annotation 5 PHE H  27
SER H  25
LEU H   4
VAL H  36
THR H  31
 None
 1.19A 4eckB-3mckH:
undetectable		 4eckB-3mckH:
16.47
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.
3n0t DIPEPTIDYL PEPTIDASE
2

(Homo sapiens) 		PF05577
(Peptidase_S28) 		5 ALA A 185
PHE A 412
MET A 173
LEU A 404
VAL A 189
 None
 1.13A 4eckB-3n0tA:
undetectable		 4eckB-3n0tA:
22.68
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.
3nx4 PUTATIVE
OXIDOREDUCTASE

(Salmonella
enterica) 		PF00107
(ADH_zinc_N)
PF08240
(ADH_N) 		5 VAL A  34
ALA A  99
LEU A  25
PHE A  65
LEU A 109
 None
 1.16A 4eckB-3nx4A:
undetectable		 4eckB-3nx4A:
21.77
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.
3nx4 PUTATIVE
OXIDOREDUCTASE

(Salmonella
enterica) 		PF00107
(ADH_zinc_N)
PF08240
(ADH_N) 		5 VAL A  34
ALA A  99
PHE A  65
LEU A 109
VAL A  32
 None
 1.03A 4eckB-3nx4A:
undetectable		 4eckB-3nx4A:
21.77
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.
3pr2 TRYPTOPHAN SYNTHASE
ALPHA CHAIN

(Salmonella
enterica) 		PF00290
(Trp_syntA) 		5 VAL A 121
LEU A  25
PHE A  82
MET A 101
VAL A 123
 None
 1.19A 4eckB-3pr2A:
undetectable		 4eckB-3pr2A:
19.82
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) 		8 VAL A  32
ALA A  34
ASP A  54
PHE A  58
PHE A  94
LEU A  97
ARG A 100
THR A 184
 WRA  A 602 (-4.3A)
WRA  A 602 (-3.9A)
WRA  A 602 (-2.9A)
WRA  A 602 (-3.9A)
WRA  A 602 (-3.9A)
None
None
WRA  A 602 (-4.2A)
 0.77A 4eckB-3rg9A:
21.5		 4eckB-3rg9A:
20.47
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.
3tq9 DIHYDROFOLATE
REDUCTASE

(Coxiella
burnetii) 		PF00186
(DHFR_1) 		7 ALA A   8
LEU A  21
ASP A  28
PHE A  32
LEU A  55
ARG A  58
THR A 115
 MTX  A2001 ( 3.4A)
MTX  A2001 (-4.4A)
MTX  A2001 (-2.7A)
MTX  A2001 (-4.3A)
MTX  A2001 ( 4.5A)
MTX  A2001 (-2.8A)
MTX  A2001 (-4.3A)
 0.82A 4eckB-3tq9A:
19.3		 4eckB-3tq9A:
16.14
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
3um6 BIFUNCTIONAL
DIHYDROFOLATE
REDUCTASE-THYMIDYLAT
E SYNTHASE

(Plasmodium
falciparum) 		PF00186
(DHFR_1)
PF00303
(Thymidylat_synt) 		6 LEU A  46
ASP A  54
PHE A  58
LEU A 119
ARG A 122
THR A 185
 NDP  A 610 (-4.4A)
1CY  A 609 (-2.9A)
1CY  A 609 (-3.5A)
None
None
1CY  A 609 (-4.3A)
 0.76A 4eckB-3um6A:
40.0		 4eckB-3um6A:
42.10
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
3um6 BIFUNCTIONAL
DIHYDROFOLATE
REDUCTASE-THYMIDYLAT
E SYNTHASE

(Plasmodium
falciparum) 		PF00186
(DHFR_1)
PF00303
(Thymidylat_synt) 		5 LEU A  46
ASP A  54
PHE A 116
LEU A 119
ARG A 122
 NDP  A 610 (-4.4A)
1CY  A 609 (-2.9A)
None
None
None
 0.85A 4eckB-3um6A:
40.0		 4eckB-3um6A:
42.10
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.
3vco DIHYDROFOLATE
REDUCTASE

(Schistosoma
mansoni) 		PF00186
(DHFR_1) 		8 VAL A   6
ALA A   8
ASP A  28
PHE A  32
PHE A  61
LEU A  64
ARG A  67
THR A 133
 None
 0.83A 4eckB-3vcoA:
19.5		 4eckB-3vcoA:
15.89
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.
3w13 MONOCLONAL ANTIBODY
FAB 83-7 FRAGMENT -
HEAVY CHAIN

(Mus musculus) 		PF07686
(V-set) 		5 ALA C  31
PHE C  27
SER C  25
LEU C   4
VAL C  34
 None
 1.18A 4eckB-3w13C:
undetectable		 4eckB-3w13C:
10.67
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.
3w9i MULTIDRUG RESISTANCE
PROTEIN MEXB

(Pseudomonas
aeruginosa) 		PF00873
(ACR_tran) 		5 VAL A 576
ALA A 627
LEU A 598
VAL A 663
THR A 611
 None
 1.06A 4eckB-3w9iA:
undetectable		 4eckB-3w9iA:
21.03
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.
3x43 O-UREIDO-L-SERINE
SYNTHASE

(Streptomyces
lavendulae) 		PF00291
(PALP) 		5 VAL A 198
ALA A 200
LEU A 209
ARG A 190
THR A 174
 None
 1.19A 4eckB-3x43A:
2.2		 4eckB-3x43A:
19.51
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.
4c6y BETA-LACTAMASE

(synthetic
construct) 		PF13354
(Beta-lactamase2) 		5 ALA A 248
LEU A 225
ASP A 246
LEU A  33
VAL A  48
 None
ACT  A 296 (-4.4A)
None
None
None
 1.16A 4eckB-4c6yA:
undetectable		 4eckB-4c6yA:
18.39
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.
4dgu PUTATIVE CELL
ADHESION PROTEIN

(Bacteroides
thetaiotaomicron) 		no annotation 5 VAL A 198
SER A 247
LEU A 250
VAL A 168
THR A 206
 None
 1.17A 4eckB-4dguA:
undetectable		 4eckB-4dguA:
18.68
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
LEU X  25
PHE X  36
LEU X  72
ARG X  75
THR X 144
 NDP  X 302 ( 3.8A)
TOP  X 301 ( 4.0A)
TOP  X 301 (-3.9A)
None
None
TOP  X 301 (-4.5A)
 0.72A 4eckB-4g8zX:
21.3		 4eckB-4g8zX:
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.
4g8z DIHYDROFOLATE
REDUCTASE

(Pneumocystis
jirovecii) 		PF00186
(DHFR_1) 		6 ALA X  12
PHE X  36
SER X  37
LEU X  72
ARG X  75
THR X 144
 NDP  X 302 ( 3.8A)
TOP  X 301 (-3.9A)
None
None
None
TOP  X 301 (-4.5A)
 0.87A 4eckB-4g8zX:
21.3		 4eckB-4g8zX:
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.
4h96 DIHYDROFOLATE
REDUCTASE

(Candida
albicans) 		PF00186
(DHFR_1) 		5 ALA A  11
PHE A  36
LEU A  69
ARG A  72
THR A 133
 14Q  A 202 ( 3.7A)
14Q  A 202 (-4.0A)
None
None
14Q  A 202 ( 4.6A)
 0.78A 4eckB-4h96A:
18.5		 4eckB-4h96A:
16.41
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.
4h98 DIHYDROFOLATE
REDUCTASE

([Candida]
glabrata) 		PF00186
(DHFR_1) 		6 ALA A  11
LEU A  25
PHE A  36
LEU A  69
ARG A  72
THR A 140
 14Q  A 302 ( 3.4A)
14Q  A 302 ( 4.1A)
14Q  A 302 (-3.8A)
None
None
14Q  A 302 (-4.2A)
 0.79A 4eckB-4h98A:
18.9		 4eckB-4h98A:
18.97
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.
4m2x DIHYDROFOLATE
REDUCTASE

(Mycobacterium
tuberculosis) 		PF00186
(DHFR_1) 		6 ALA A   7
ASP A  27
PHE A  31
LEU A  57
ARG A  60
THR A 113
 TMQ  A 202 ( 3.5A)
TMQ  A 202 ( 2.7A)
TMQ  A 202 (-4.0A)
None
None
TMQ  A 202 (-4.2A)
 0.80A 4eckB-4m2xA:
18.6		 4eckB-4m2xA:
16.05
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.
4m7e PROTEIN
BRASSINOSTEROID
INSENSITIVE 1

(Arabidopsis
thaliana) 		PF00560
(LRR_1)
PF08263
(LRRNT_2)
PF12799
(LRR_4)
PF13516
(LRR_6)
PF13855
(LRR_8) 		5 VAL A 191
LEU A 202
SER A 208
PHE A 226
VAL A 216
 None
 1.15A 4eckB-4m7eA:
undetectable		 4eckB-4m7eA:
22.18
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) 		6 ALA A   7
LEU A  20
ASP A  27
PHE A  31
LEU A  40
THR A 116
 RAR  A 200 ( 3.6A)
RAR  A 200 ( 3.7A)
RAR  A 200 (-2.6A)
RAR  A 200 (-3.8A)
None
RAR  A 200 (-4.4A)
 0.98A 4eckB-4m7vA:
18.5		 4eckB-4m7vA:
15.30
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) 		7 ALA A   7
LEU A  20
ASP A  27
PHE A  31
LEU A  55
ARG A  58
THR A 116
 RAR  A 200 ( 3.6A)
RAR  A 200 ( 3.7A)
RAR  A 200 (-2.6A)
RAR  A 200 (-3.8A)
RAR  A 200 (-4.2A)
RAR  A 200 ( 3.2A)
RAR  A 200 (-4.4A)
 1.08A 4eckB-4m7vA:
18.5		 4eckB-4m7vA:
15.30
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) 		7 ALA A   7
LEU A  20
ASP A  27
PHE A  31
MET A  50
ARG A  58
THR A 116
 RAR  A 200 ( 3.6A)
RAR  A 200 ( 3.7A)
RAR  A 200 (-2.6A)
RAR  A 200 (-3.8A)
RAR  A 200 (-4.0A)
RAR  A 200 ( 3.2A)
RAR  A 200 (-4.4A)
 1.10A 4eckB-4m7vA:
18.5		 4eckB-4m7vA:
15.30
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) 		5 ALA A   7
ASP A  27
PHE A  31
ARG A  57
THR A 113
 MTX  A 201 ( 4.0A)
MTX  A 201 (-3.0A)
MTX  A 201 (-4.1A)
MTX  A 201 (-3.0A)
MTX  A 201 ( 4.5A)
 0.74A 4eckB-4p68A:
19.6		 4eckB-4p68A:
13.27
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.
4pj3 INTRON-BINDING
PROTEIN AQUARIUS

(Homo sapiens) 		PF13086
(AAA_11)
PF13087
(AAA_12)
PF16399
(Aquarius_N) 		5 VAL A1128
ALA A 700
PHE A1073
LEU A1119
ARG A1122
 None
 1.13A 4eckB-4pj3A:
undetectable		 4eckB-4pj3A:
17.90
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.
4r04 TOXIN A

(Clostridioides
difficile) 		PF11713
(Peptidase_C80)
PF12918
(TcdB_N)
PF12919
(TcdA_TcdB)
PF12920
(TcdA_TcdB_pore) 		5 VAL A1655
PHE A1673
SER A1674
LEU A1678
VAL A1653
 None
 1.13A 4eckB-4r04A:
undetectable		 4eckB-4r04A:
15.70
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.
4rld ASPARTIC PROTEASE
BLA G 2

(Blattella
germanica) 		PF00026
(Asp) 		5 VAL A  39
ALA A  41
LEU A  53
SER A  79
VAL A 120
 None
 1.01A 4eckB-4rldA:
undetectable		 4eckB-4rldA:
19.78
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.
4ux8 PROTO-ONCOGENE
TYROSINE-PROTEIN
KINASE RECEPTOR RET

(Homo sapiens) 		PF00028
(Cadherin) 		5 VAL A 376
PHE A 346
SER A 345
VAL A 282
THR A 350
 None
 1.14A 4eckB-4ux8A:
undetectable		 4eckB-4ux8A:
22.78
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.
4y26 GALECTIN-7

(Homo sapiens) 		PF00337
(Gal-bind_lectin) 		5 VAL A 123
LEU A   9
SER A 131
PHE A 135
VAL A  34
 None
 1.02A 4eckB-4y26A:
undetectable		 4eckB-4y26A:
13.37
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.
4zxb FAB 83-7 HEAVY CHAIN

(Mus musculus) 		PF07654
(C1-set)
PF07686
(V-set) 		5 ALA A  31
PHE A  27
SER A  25
LEU A   4
VAL A  34
 None
 1.18A 4eckB-4zxbA:
undetectable		 4eckB-4zxbA:
15.42
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.
5az4 FLAGELLAR HOOK
SUBUNIT PROTEIN

(Campylobacter
jejuni) 		PF07196
(Flagellin_IN)
PF07559
(FlaE) 		5 ALA A 683
LEU A 179
PHE A 717
SER A 716
LEU A 627
 None
 0.95A 4eckB-5az4A:
undetectable		 4eckB-5az4A:
22.72
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.
5dxv RETHREADED DHFR

(synthetic
construct) 		PF00186
(DHFR_1) 		5 ALA A   7
PHE A  48
LEU A  71
ARG A  74
THR A 130
 NAP  A 201 (-3.7A)
PEG  A 202 ( 3.7A)
None
None
CME  A 140 ( 4.5A)
 0.74A 4eckB-5dxvA:
11.6		 4eckB-5dxvA:
11.33
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.
5gqr LEUCINE-RICH REPEAT
RECEPTOR-LIKE
PROTEIN KINASE TDR

(Arabidopsis
thaliana) 		PF00560
(LRR_1)
PF08263
(LRRNT_2)
PF13855
(LRR_8) 		5 ALA B 464
LEU B 440
PHE B 461
LEU B 448
THR B 463
 None
 1.16A 4eckB-5gqrB:
undetectable		 4eckB-5gqrB:
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.
5gw5 T-COMPLEX PROTEIN 1
SUBUNIT DELTA

(Saccharomyces
cerevisiae) 		PF00118
(Cpn60_TCP1) 		5 VAL d 515
ALA d 511
PHE d 124
SER d 123
LEU d 110
 None
 1.08A 4eckB-5gw5d:
undetectable		 4eckB-5gw5d:
21.83
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.
5hd2 PARASPORAL CRYSTAL
PROTEIN

(Bacillus
thuringiensis) 		PF03318
(ETX_MTX2) 		5 VAL A 262
ALA A 260
PHE A  86
SER A  85
THR A 285
 None
 0.93A 4eckB-5hd2A:
undetectable		 4eckB-5hd2A:
18.66
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.
5ihv BETA-LACTAMASE

(Burkholderia
ambifaria) 		PF13354
(Beta-lactamase2) 		5 VAL A 125
ALA A  56
LEU A 170
MET A 163
LEU A  45
 None
 1.03A 4eckB-5ihvA:
undetectable		 4eckB-5ihvA:
18.52
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.
5j12 CYTOKINE
RECEPTOR-LIKE FACTOR
2

(Homo sapiens) 		no annotation 5 PHE C  58
SER C  98
LEU C  95
VAL C  44
THR C  81
 None
 1.04A 4eckB-5j12C:
undetectable		 4eckB-5j12C:
16.20
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.
5jbe INACTIVE
GLUCANSUCRASE

(Lactobacillus
reuteri) 		PF02324
(Glyco_hydro_70) 		5 VAL A1331
ASP A1302
MET A1279
LEU A1242
VAL A1284
 None
 1.05A 4eckB-5jbeA:
undetectable		 4eckB-5jbeA:
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.
5n8p S-LAYER PROTEIN

(Caulobacter
vibrioides) 		PF00353
(HemolysinCabind) 		5 VAL A 988
LEU A1007
PHE A 979
LEU A 958
VAL A1004
 None
 1.06A 4eckB-5n8pA:
undetectable		 4eckB-5n8pA:
19.79
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.
5n97 S-LAYER PROTEIN RSAA

(Caulobacter
vibrioides) 		PF00353
(HemolysinCabind) 		5 VAL A 988
LEU A1007
PHE A 979
LEU A 958
VAL A1004
 None
 1.06A 4eckB-5n97A:
undetectable		 4eckB-5n97A:
20.37
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
5t0l BIFUNCTIONAL
DIHYDROFOLATE
REDUCTASE-THYMIDYLAT
E SYNTHASE

(Toxoplasma
gondii) 		PF00186
(DHFR_1)
PF00303
(Thymidylat_synt) 		11 VAL A   8
ALA A  10
LEU A  23
ASP A  31
PHE A  35
SER A  36
MET A  87
LEU A  94
ARG A  97
VAL A 151
THR A 172
 73X  A 704 (-3.7A)
73X  A 704 (-4.0A)
None
73X  A 704 (-2.8A)
73X  A 704 (-3.2A)
None
73X  A 704 (-4.8A)
None
None
73X  A 704 ( 3.8A)
73X  A 704 (-4.2A)
 0.66A 4eckB-5t0lA:
50.6		 4eckB-5t0lA:
92.79
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
5t0l BIFUNCTIONAL
DIHYDROFOLATE
REDUCTASE-THYMIDYLAT
E SYNTHASE

(Toxoplasma
gondii) 		PF00186
(DHFR_1)
PF00303
(Thymidylat_synt) 		11 VAL A   8
ALA A  10
LEU A  23
ASP A  31
SER A  36
MET A  87
PHE A  91
LEU A  94
ARG A  97
VAL A 151
THR A 172
 73X  A 704 (-3.7A)
73X  A 704 (-4.0A)
None
73X  A 704 (-2.8A)
None
73X  A 704 (-4.8A)
73X  A 704 ( 4.2A)
None
None
73X  A 704 ( 3.8A)
73X  A 704 (-4.2A)
 0.64A 4eckB-5t0lA:
50.6		 4eckB-5t0lA:
92.79
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.
5tlc DIBENZOTHIOPHENE
DESULFURIZATION
ENZYME A

(Bacillus
subtilis) 		PF00296
(Bac_luciferase) 		5 VAL A 334
LEU A 321
PHE A 330
PHE A 349
VAL A 342
 None
 1.16A 4eckB-5tlcA:
undetectable		 4eckB-5tlcA:
21.13
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.
5vi4 INTERLEUKIN-33

(Mus musculus) 		PF15095
(IL33) 		5 VAL A 144
LEU A 204
MET A 183
PHE A 217
VAL A 131
 None
 0.95A 4eckB-5vi4A:
undetectable		 4eckB-5vi4A:
14.58
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.
5vsl RADICAL S-ADENOSYL
METHIONINE
DOMAIN-CONTAINING
PROTEIN 2

(Mus musculus) 		PF04055
(Radical_SAM)
PF13353
(Fer4_12) 		5 ALA A 106
PHE A  80
SER A 124
PHE A 129
VAL A 100
 None
None
SAH  A 402 (-3.2A)
None
None
 1.11A 4eckB-5vslA:
undetectable		 4eckB-5vslA:
21.09
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.
5vxz GROWTH
ARREST-SPECIFIC
PROTEIN 6

(Homo sapiens) 		PF00054
(Laminin_G_1)
PF02210
(Laminin_G_2) 		5 ALA A 586
LEU A 608
SER A 536
LEU A 525
VAL A 507
 None
 1.17A 4eckB-5vxzA:
undetectable		 4eckB-5vxzA:
22.09
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.
5x68 KYNURENINE
3-MONOOXYGENASE

(Homo sapiens) 		no annotation 5 VAL A 300
ALA A 306
PHE A  26
LEU A  27
VAL A 164
 None
 1.16A 4eckB-5x68A:
undetectable		 4eckB-5x68A:
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.
6cxm DIHYDROFOLATE
REDUCTASE

(Mycolicibacterium
smegmatis) 		no annotation 6 ALA A   8
ASP A  28
PHE A  32
LEU A  58
ARG A  61
THR A 111
 NAP  A 201 (-3.9A)
MMV  A 202 (-2.9A)
MMV  A 202 (-3.7A)
MMV  A 202 (-4.2A)
MMV  A 202 (-2.8A)
MMV  A 202 (-4.4A)
 0.78A 4eckB-6cxmA:
18.3		 4eckB-6cxmA:
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 ALA A   7
LEU A  20
ASP A  27
LEU A  54
ARG A  57
THR A 111
 MMV  A 202 ( 3.5A)
MMV  A 202 (-4.3A)
MMV  A 202 (-2.9A)
None
None
MMV  A 202 (-4.3A)
 0.68A 4eckB-6e4eA:
19.3		 4eckB-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.
6eu9 RETINOIC ACID
RECEPTOR

(Platynereis
dumerilii) 		no annotation 5 ALA A 363
PHE A 414
SER A 413
LEU A 425
VAL A 356
 None
 1.10A 4eckB-6eu9A:
undetectable		 4eckB-6eu9A:
undetectable