SIMILAR PATTERNS OF AMINO ACIDS FOR 1E7W_B_MTXB301

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.
1crk CREATINE KINASE

(Gallus gallus) 		PF00217
(ATP-gua_Ptrans)
PF02807
(ATP-gua_PtransN) 		5 PRO A  31
ASP A  49
TYR A  15
TYR A  34
HIS A  21
 None
 1.48A 1e7wB-1crkA:
undetectable		 1e7wB-1crkA:
22.81
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.
1d3y DNA TOPOISOMERASE VI
A SUBUNIT

(Methanocaldococcus
jannaschii) 		PF04406
(TP6A_N) 		5 SER A 146
PHE A 232
LEU A 152
LEU A 242
HIS A 240
 None
 1.19A 1e7wB-1d3yA:
undetectable		 1e7wB-1d3yA:
23.40
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
1mxf PTERIDINE REDUCTASE
2

(Trypanosoma
cruzi) 		PF13561
(adh_short_C2) 		7 ARG A  22
SER A 103
PRO A 107
ASP A 169
LEU A 176
TYR A 182
LEU A 214
 NDP  A1277 ( 3.9A)
MTX  A1278 ( 2.7A)
None
NDP  A1277 (-3.9A)
MTX  A1278 (-4.5A)
MTX  A1278 ( 4.7A)
MTX  A1278 (-4.4A)
 0.64A 1e7wB-1mxfA:
40.1		 1e7wB-1mxfA:
48.47
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
1p33 PTERIDINE REDUCTASE
1

(Leishmania
tarentolae) 		PF13561
(adh_short_C2) 		9 ARG A  17
SER A 111
PHE A 113
PRO A 115
ASP A 181
LEU A 188
TYR A 191
TYR A 194
LEU A 226
 NDP  A 300 ( 3.7A)
MTX  A 351 ( 2.8A)
MTX  A 351 (-3.5A)
MTX  A 351 (-4.2A)
NDP  A 300 ( 3.7A)
MTX  A 351 (-4.5A)
MTX  A 351 (-4.8A)
MTX  A 351 ( 4.4A)
MTX  A 351 ( 4.4A)
 0.31A 1e7wB-1p33A:
43.7		 1e7wB-1p33A:
79.73
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
1p33 PTERIDINE REDUCTASE
1

(Leishmania
tarentolae) 		PF13561
(adh_short_C2) 		6 SER A 111
PHE A 113
PRO A 115
TYR A 191
TYR A 194
LEU A 229
 MTX  A 351 ( 2.8A)
MTX  A 351 (-3.5A)
MTX  A 351 (-4.2A)
MTX  A 351 (-4.8A)
MTX  A 351 ( 4.4A)
MTX  A 351 (-4.9A)
 1.17A 1e7wB-1p33A:
43.7		 1e7wB-1p33A:
79.73
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.
1qk1 CREATINE KINASE,
UBIQUITOUS
MITOCHONDRIAL

(Homo sapiens) 		PF00217
(ATP-gua_Ptrans)
PF02807
(ATP-gua_PtransN) 		5 PRO A  31
ASP A  49
TYR A  15
TYR A  34
HIS A  21
 None
 1.46A 1e7wB-1qk1A:
undetectable		 1e7wB-1qk1A:
21.59
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.
1u6r CREATINE KINASE, M
CHAIN

(Oryctolagus
cuniculus) 		PF00217
(ATP-gua_Ptrans)
PF02807
(ATP-gua_PtransN) 		5 PRO A  35
ASP A  53
TYR A  19
TYR A  38
HIS A  25
 None
 1.43A 1e7wB-1u6rA:
undetectable		 1e7wB-1u6rA:
19.80
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
2ga8 HYPOTHETICAL 39.9
KDA PROTEIN

(Saccharomyces
cerevisiae) 		PF07728
(AAA_5) 		5 PHE A 190
PRO A 187
ASP A 162
LEU A 268
TYR A 269
 None
 1.47A 1e7wB-2ga8A:
1.5		 1e7wB-2ga8A:
21.76
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.
2oz8 MLL7089 PROTEIN

(Mesorhizobium
japonicum) 		PF13378
(MR_MLE_C) 		5 SER A 292
ASP A 223
LEU A 251
LEU A 233
HIS A 230
 None
None
None
None
SO4  A 388 (-3.9A)
 1.23A 1e7wB-2oz8A:
undetectable		 1e7wB-2oz8A:
22.49
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.
2p50 N-ACETYLGLUCOSAMINE-
6-PHOSPHATE
DEACETYLASE

(Escherichia
coli) 		PF01979
(Amidohydro_1) 		5 ARG A 318
SER A  90
PRO A 277
ASP A  57
HIS A 251
 None
 1.21A 1e7wB-2p50A:
undetectable		 1e7wB-2p50A:
22.96
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
2qhx PTERIDINE REDUCTASE
1

(Leishmania
major) 		PF00106
(adh_short)
PF13561
(adh_short_C2) 		9 ARG A  17
SER A 111
PHE A 113
PRO A 115
ASP A 181
LEU A 188
TYR A 191
TYR A 194
LEU A 226
 NAP  A1300 ( 3.7A)
FE1  A1301 ( 2.8A)
FE1  A1301 (-3.4A)
None
NAP  A1300 ( 3.6A)
FE1  A1301 (-4.5A)
None
FE1  A1301 ( 4.5A)
FE1  A1301 ( 4.9A)
 0.21A 1e7wB-2qhxA:
44.6		 1e7wB-2qhxA:
100.00
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
2qhx PTERIDINE REDUCTASE
1

(Leishmania
major) 		PF00106
(adh_short)
PF13561
(adh_short_C2) 		8 ARG A  17
SER A 111
PHE A 113
PRO A 115
LEU A 188
TYR A 191
LEU A 226
HIS A 241
 NAP  A1300 ( 3.7A)
FE1  A1301 ( 2.8A)
FE1  A1301 (-3.4A)
None
FE1  A1301 (-4.5A)
None
FE1  A1301 ( 4.9A)
FE1  A1301 (-4.2A)
 0.68A 1e7wB-2qhxA:
44.6		 1e7wB-2qhxA:
100.00
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
2qhx PTERIDINE REDUCTASE
1

(Leishmania
major) 		PF00106
(adh_short)
PF13561
(adh_short_C2) 		6 SER A 111
PHE A 113
PRO A 115
TYR A 191
LEU A 229
HIS A 241
 FE1  A1301 ( 2.8A)
FE1  A1301 (-3.4A)
None
None
None
FE1  A1301 (-4.2A)
 1.28A 1e7wB-2qhxA:
44.6		 1e7wB-2qhxA:
100.00
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
2qhx PTERIDINE REDUCTASE
1

(Leishmania
major) 		PF00106
(adh_short)
PF13561
(adh_short_C2) 		6 SER A 111
PHE A 113
PRO A 115
TYR A 191
TYR A 194
LEU A 229
 FE1  A1301 ( 2.8A)
FE1  A1301 (-3.4A)
None
None
FE1  A1301 ( 4.5A)
None
 0.95A 1e7wB-2qhxA:
44.6		 1e7wB-2qhxA:
100.00
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
3e82 PUTATIVE
OXIDOREDUCTASE

(Klebsiella
pneumoniae) 		PF01408
(GFO_IDH_MocA)
PF02894
(GFO_IDH_MocA_C) 		5 SER A 130
PHE A 132
LEU A  34
TYR A 310
LEU A  20
 None
 1.48A 1e7wB-3e82A:
8.5		 1e7wB-3e82A:
24.22
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
3gwj ARYLPHORIN

(Antheraea
pernyi) 		PF00372
(Hemocyanin_M)
PF03722
(Hemocyanin_N)
PF03723
(Hemocyanin_C) 		5 PHE A  30
LEU A 144
TYR A 130
TYR A 129
LEU A 572
 None
 1.48A 1e7wB-3gwjA:
undetectable		 1e7wB-3gwjA:
18.05
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.
3mcx SUSD SUPERFAMILY
PROTEIN

(Bacteroides
thetaiotaomicron) 		PF07980
(SusD_RagB)
PF14322
(SusD-like_3) 		5 PHE A 358
PRO A 359
ASP A  70
TYR A 300
LEU A 434
 None
 1.45A 1e7wB-3mcxA:
undetectable		 1e7wB-3mcxA:
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.
3tfj GCVT-LIKE
AMINOMETHYLTRANSFERA
SE PROTEIN

(Candidatus
Pelagibacter
ubique) 		PF01571
(GCV_T)
PF08669
(GCV_T_C) 		5 SER A 126
PHE A 131
LEU A 275
LEU A  76
HIS A 139
 GOL  A 372 ( 4.9A)
None
None
None
None
 1.32A 1e7wB-3tfjA:
undetectable		 1e7wB-3tfjA:
18.35
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.
3wi3 DNA REPLICATION
REGULATOR SLD3

(Saccharomyces
cerevisiae) 		PF08639
(SLD3) 		5 SER A 233
PHE A 231
LEU A 169
LEU A 213
HIS A 222
 EDO  A 509 ( 4.3A)
None
None
EDO  A 510 (-4.7A)
EDO  A 504 ( 3.5A)
 1.27A 1e7wB-3wi3A:
undetectable		 1e7wB-3wi3A:
20.77
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.
4el8 GLYCOSIDE HYDROLASE
FAMILY 48

(Caldicellulosiruptor
bescii) 		PF02011
(Glyco_hydro_48) 		5 ARG A 179
PRO A 192
TYR A 161
TYR A 159
TRP A 565
 None
 1.45A 1e7wB-4el8A:
undetectable		 1e7wB-4el8A:
18.98
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
4wcd PTERIDINE REDUCTASE

(Trypanosoma
brucei) 		PF13561
(adh_short_C2) 		6 ARG A  14
SER A  95
PHE A  97
PRO A  99
ASP A 161
TYR A 174
 NAP  A 301 (-3.7A)
NAP  A 301 ( 3.1A)
3KH  A 302 (-3.5A)
None
NAP  A 301 ( 3.8A)
3KH  A 302 ( 4.7A)
 0.30A 1e7wB-4wcdA:
40.3		 1e7wB-4wcdA:
48.96
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
4wcd PTERIDINE REDUCTASE

(Trypanosoma
brucei) 		PF13561
(adh_short_C2) 		5 SER A  95
PHE A  97
PRO A  99
TYR A 174
LEU A 209
 NAP  A 301 ( 3.1A)
3KH  A 302 (-3.5A)
None
3KH  A 302 ( 4.7A)
None
 1.16A 1e7wB-4wcdA:
40.3		 1e7wB-4wcdA:
48.96
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.
5hxa ALPHA,ALPHA-TREHALOS
E-PHOSPHATE SYNTHASE
(UDP-FORMING)

(Paraburkholderia
xenovorans) 		PF00982
(Glyco_transf_20) 		5 PHE A  88
TYR A 111
TYR A 114
LEU A 172
HIS A 178
 None
 1.49A 1e7wB-5hxaA:
6.1		 1e7wB-5hxaA:
20.53
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
5tgd FOLM ALTERNATIVE
DIHYDROFOLATE
REDUCTASE

(Brucella suis) 		PF00106
(adh_short) 		5 ARG A  31
SER A 105
PHE A 107
ASP A 155
TYR A 168
 NAP  A 301 (-3.9A)
NAP  A 301 (-3.0A)
None
NAP  A 301 ( 3.8A)
None
 0.56A 1e7wB-5tgdA:
30.1		 1e7wB-5tgdA:
31.72
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.
5x7h CYCLOISOMALTOOLIGOSA
CCHARIDE
GLUCANOTRANSFERASE

(Paenibacillus
sp. 598K) 		PF13199
(Glyco_hydro_66)
PF16990
(CBM_35) 		5 SER A 140
ASP A 614
LEU A 612
TYR A 146
LEU A  86
 None
 1.32A 1e7wB-5x7hA:
2.3		 1e7wB-5x7hA:
19.26