POTENTIAL TARGETS FROM HUMAN (RESULTS FROM SUB-STRUCTURAL SIMILARITY SEARCHES)
1) User may click on the DrReposER ID (the second column) to get information on the binding sites and drug molecule.
2) Click View (the second last column) to view matched residues and superposition in the NGL viewer (upper right part).
3) User may also click on the Dock (the last column) to get script for molecular docking in UCSF Chimera through AutoDock Vina.

DrReposER ID / Desc. Hit
PDBID		 Hit
Macromolecule		 Res.
Matches		 Interface HETATM RMSD Seq.
Identity (%)		 View Dock
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
1ACL_A_DMEA999_1
(ACETYLCHOLINESTERASE)		1b41 ACETYLCHOLINESTERASE
(Homo
sapiens)		8 / 10TYR A  72
TRP A  86
TYR A 124
GLU A 202
SER A 203
TRP A 286
HIS A 447
GLY A 448
None
0.53A57.67
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
1ACL_A_DMEA999_1
(ACETYLCHOLINESTERASE)		1b41 ACETYLCHOLINESTERASE
(Homo
sapiens)		8 / 10TYR A  72
TRP A  86
TYR A 124
GLU A 202
SER A 203
TYR A 341
HIS A 447
GLY A 448
None
0.84A57.67
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
1ACL_A_DMEA999_1
(ACETYLCHOLINESTERASE)		4xii CHOLINESTERASE
(Homo
sapiens)		6 / 10TRP A  82
GLU A 197
SER A 198
TYR A 332
HIS A 438
GLY A 439
40V  A1001 (-3.3A)
40V  A1001 (-3.2A)
40V  A1001 (-3.1A)
40V  A1001 (-3.8A)
40V  A1001 (-3.6A)
40V  A1001 ( 3.9A)
0.47A52.87
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
1MAA_A_DMEA998_1
(ACETYLCHOLINESTERASE)		1b41 ACETYLCHOLINESTERASE
(Homo
sapiens)		5 / 12TRP A  86
GLY A 120
SER A 203
TYR A 337
HIS A 447
None
1.18A88.50
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
1MAA_A_DMEA998_1
(ACETYLCHOLINESTERASE)		1b41 ACETYLCHOLINESTERASE
(Homo
sapiens)		10 / 12TYR A  72
ASP A  74
GLY A 122
TYR A 124
GLU A 202
SER A 203
TRP A 286
TYR A 337
TYR A 341
HIS A 447
None
1.13A88.50
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
1MAA_A_DMEA998_1
(ACETYLCHOLINESTERASE)		1b41 ACETYLCHOLINESTERASE
(Homo
sapiens)		12 / 12TYR A  72
ASP A  74
TRP A  86
GLY A 121
TYR A 124
GLU A 202
SER A 203
TRP A 286
PHE A 297
TYR A 337
TYR A 341
HIS A 447
None
0.63A88.50
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
1MAA_A_DMEA998_1
(ACETYLCHOLINESTERASE)		4mwt LYSOSOMAL PROTECTIVE
PROTEIN
(Homo
sapiens)		5 / 12ASP A 300
GLY A  57
GLU A 149
SER A 150
HIS A 429
ASP  A 300 ( 0.6A)
GLY  A  57 ( 0.0A)
GLU  A 149 ( 0.5A)
SER  A 150 ( 0.0A)
HIS  A 429 ( 1.0A)
1.23A23.37
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.
1MAA_A_DMEA998_1
(ACETYLCHOLINESTERASE)		4ui9 ANAPHASE-PROMOTING
COMPLEX SUBUNIT 13
CELL DIVISION CYCLE
PROTEIN 23 HOMOLOG
(Homo
sapiens)		5 / 12ASP M  22
GLU M  27
SER C 317
TYR C 341
TYR C 353
None
1.48A8.64
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
1MAA_A_DMEA998_1
(ACETYLCHOLINESTERASE)		4xii CHOLINESTERASE
(Homo
sapiens)		7 / 12ASP A  70
TRP A  82
GLY A 116
GLU A 197
SER A 198
TYR A 332
HIS A 438
40V  A1001 (-4.2A)
40V  A1001 (-3.3A)
40V  A1001 (-3.2A)
40V  A1001 (-3.2A)
40V  A1001 (-3.1A)
40V  A1001 (-3.8A)
40V  A1001 (-3.6A)
0.64A52.10
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
1MAA_B_DMEB996_1
(ACETYLCHOLINESTERASE)		1b41 ACETYLCHOLINESTERASE
(Homo
sapiens)		4 / 6TRP A  86
TYR A 124
GLU A 202
TYR A 341
None
0.42A88.50
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
1MAA_B_DMEB996_1
(ACETYLCHOLINESTERASE)		1d6n PROTEIN
(HYPOXANTHINE-GUANIN
E
PHOSPHORIBOSYLTRANSF
ERASE)
(Homo
sapiens)		4 / 6GLU A  55
ILE A 136
TYR A 173
GLY A 172
None
0.99A17.45
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.
1MAA_B_DMEB996_1
(ACETYLCHOLINESTERASE)		1lg4 PRION-LIKE PROTEIN
(Homo
sapiens)		4 / 6GLU A 102
ILE A  89
TYR A  91
GLY A  93
None
1.07A13.16
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.
1MAA_B_DMEB996_1
(ACETYLCHOLINESTERASE)		3ddu PROLYL ENDOPEPTIDASE
(Homo
sapiens)		4 / 6GLU A 512
ILE A 480
TYR A 473
GLY A 556
None
None
ACT  A 801 (-4.5A)
None
1.11A22.33
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.
1MAA_B_DMEB996_1
(ACETYLCHOLINESTERASE)		3rw9 SPERMIDINE SYNTHASE
(Homo
sapiens)		4 / 6TYR A  79
GLU A 208
ILE A 100
GLY A 102
DSH  A 303 ( 4.9A)
None
None
DSH  A 303 ( 4.7A)
1.14A21.64
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.
1MAA_B_DMEB996_1
(ACETYLCHOLINESTERASE)		4k81 GROWTH FACTOR
RECEPTOR-BOUND
PROTEIN 14
(Homo
sapiens)		4 / 6GLU A 326
ILE A 254
TYR A 255
GLY A 269
None
1.03A18.51
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.
1MAA_B_DMEB996_1
(ACETYLCHOLINESTERASE)		4nen INTEGRIN ALPHA-X
INTEGRIN BETA-2
(Homo
sapiens)		4 / 6TYR A 385
ILE B 256
TYR B 279
GLY B 249
None
1.12A20.13
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.
1MAA_B_DMEB996_1
(ACETYLCHOLINESTERASE)		4wb7 DNAJ HOMOLOG
SUBFAMILY B MEMBER
1,CAMP-DEPENDENT
PROTEIN KINASE
CATALYTIC SUBUNIT
ALPHA
(Homo
sapiens)		4 / 6GLU A  46
ILE A  62
TYR A  66
GLY A  67
None
1.12A20.40
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.
1MAA_B_DMEB996_1
(ACETYLCHOLINESTERASE)		4zxb INSULIN RECEPTOR
(Homo
sapiens)		4 / 6GLU E 755
ILE E 781
TYR E 779
GLY E 778
None
1.16A19.80
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.
1MAA_B_DMEB996_1
(ACETYLCHOLINESTERASE)		5ukw GLUCOSE-6-PHOSPHATE
1-DEHYDROGENASE
(Homo
sapiens)		4 / 6GLU A 156
ILE A  35
TYR A  70
GLY A  38
None
1.05A20.28
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
1MAA_C_DMEC997_1
(ACETYLCHOLINESTERASE)		1b41 ACETYLCHOLINESTERASE
(Homo
sapiens)		7 / 12GLY A 121
TYR A 124
TYR A 133
SER A 203
TRP A 286
PHE A 295
HIS A 447
None
1.21A88.50
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
1MAA_C_DMEC997_1
(ACETYLCHOLINESTERASE)		1b41 ACETYLCHOLINESTERASE
(Homo
sapiens)		5 / 12TRP A  86
GLY A 120
SER A 203
PHE A 338
HIS A 447
None
1.07A88.50
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
1MAA_C_DMEC997_1
(ACETYLCHOLINESTERASE)		1b41 ACETYLCHOLINESTERASE
(Homo
sapiens)		9 / 12TYR A  72
GLY A 122
TYR A 124
SER A 203
TRP A 286
TYR A 337
PHE A 338
TYR A 341
HIS A 447
None
1.16A88.50
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
1MAA_C_DMEC997_1
(ACETYLCHOLINESTERASE)		1b41 ACETYLCHOLINESTERASE
(Homo
sapiens)		12 / 12TYR A  72
TRP A  86
GLY A 121
TYR A 124
TYR A 133
SER A 203
TRP A 286
PHE A 297
TYR A 337
PHE A 338
TYR A 341
HIS A 447
None
0.49A88.50
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
1MAA_C_DMEC997_1
(ACETYLCHOLINESTERASE)		1jmy BILE-SALT-ACTIVATED
LIPASE
(Homo
sapiens)		5 / 12GLY A 107
TYR A 125
SER A 194
PHE A 324
HIS A 435
None
0.57A34.05
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
1MAA_C_DMEC997_1
(ACETYLCHOLINESTERASE)		4xii CHOLINESTERASE
(Homo
sapiens)		6 / 12TRP A  82
GLY A 116
TYR A 128
PHE A 329
TYR A 332
HIS A 438
40V  A1001 (-3.3A)
40V  A1001 (-3.2A)
None
40V  A1001 (-4.0A)
40V  A1001 (-3.8A)
40V  A1001 (-3.6A)
0.60A52.10
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
1MAA_C_DMEC997_1
(ACETYLCHOLINESTERASE)		4xii CHOLINESTERASE
(Homo
sapiens)		6 / 12TRP A  82
GLY A 116
TYR A 128
SER A 198
PHE A 329
HIS A 438
40V  A1001 (-3.3A)
40V  A1001 (-3.2A)
None
40V  A1001 (-3.1A)
40V  A1001 (-4.0A)
40V  A1001 (-3.6A)
0.53A52.10
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.
1MAA_C_DMEC997_1
(ACETYLCHOLINESTERASE)		5fwj HISTONE DEMETHYLASE
JARID1C
(Homo
sapiens)		5 / 12GLY A 591
PHE A 593
PHE A 453
TYR A 469
HIS A 527
None
1.34A23.04
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.
1MAA_C_DMEC997_1
(ACETYLCHOLINESTERASE)		5v9p LYSINE-SPECIFIC
DEMETHYLASE 5A
(Homo
sapiens)		5 / 12GLY A 560
PHE A 562
PHE A 422
TYR A 438
HIS A 496
None
1.36A23.04
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.
1MAA_C_DMEC997_1
(ACETYLCHOLINESTERASE)		6bgz LYSINE-SPECIFIC
DEMETHYLASE 5A,
LINKED KDM5A JMJ
DOMAIN
(Homo
sapiens)		5 / 12GLY A 560
PHE A 562
PHE A 422
TYR A 438
HIS A 496
None
1.34A8.59
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.
1MAA_C_DMEC997_1
(ACETYLCHOLINESTERASE)		6ek6 LYSINE-SPECIFIC
DEMETHYLASE
5B,LYSINE-SPECIFIC
DEMETHYLASE 5B
(Homo
sapiens)		5 / 12GLY A 576
PHE A 578
PHE A 438
TYR A 454
HIS A 512
None
1.32A9.94
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
1MAA_D_DMED999_1
(ACETYLCHOLINESTERASE)		1b41 ACETYLCHOLINESTERASE
(Homo
sapiens)		7 / 8GLY A 122
TYR A 124
GLU A 202
SER A 203
TRP A 286
TYR A 341
HIS A 447
None
1.24A88.50
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
1MAA_D_DMED999_1
(ACETYLCHOLINESTERASE)		1b41 ACETYLCHOLINESTERASE
(Homo
sapiens)		4 / 8TRP A  86
GLY A 120
SER A 203
HIS A 447
None
0.97A88.50
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
1MAA_D_DMED999_1
(ACETYLCHOLINESTERASE)		1b41 ACETYLCHOLINESTERASE
(Homo
sapiens)		8 / 8TRP A  86
GLY A 121
TYR A 124
GLU A 202
SER A 203
TRP A 286
TYR A 341
HIS A 447
None
0.55A88.50
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
1MAA_D_DMED999_1
(ACETYLCHOLINESTERASE)		1jmy BILE-SALT-ACTIVATED
LIPASE
(Homo
sapiens)		4 / 8GLY A 107
GLU A 193
SER A 194
HIS A 435
None
0.34A34.05
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.
1MAA_D_DMED999_1
(ACETYLCHOLINESTERASE)		1lpb LIPASE
(Homo
sapiens)		4 / 8TRP B  85
GLY B  76
SER B 152
HIS B 263
None
MUP  B 901 (-3.0A)
MUP  B 901 ( 1.6A)
MUP  B 901 ( 4.1A)
0.97A24.09
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.
1MAA_D_DMED999_1
(ACETYLCHOLINESTERASE)		2pvs PANCREATIC
LIPASE-RELATED
PROTEIN 2
(Homo
sapiens)		4 / 8TRP A  85
GLY A  76
SER A 152
HIS A 263
None
1.07A22.15
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.
1MAA_D_DMED999_1
(ACETYLCHOLINESTERASE)		3fcx S-FORMYLGLUTATHIONE
HYDROLASE
(Homo
sapiens)		4 / 8GLY A 147
SER A 170
TYR A  67
HIS A 276
None
0.86A18.81
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
1MAA_D_DMED999_1
(ACETYLCHOLINESTERASE)		3k9b LIVER
CARBOXYLESTERASE 1
(Homo
sapiens)		4 / 8GLY A1142
GLU A1220
SER A1221
HIS A1468
WW2  A 193 (-3.4A)
WW2  A 193 ( 4.2A)
WW2  A 193 (-1.4A)
None
0.32A35.71
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
1MAA_D_DMED999_1
(ACETYLCHOLINESTERASE)		3k9b LIVER
CARBOXYLESTERASE 1
(Homo
sapiens)		4 / 8GLY A1143
GLU A1220
SER A1221
HIS A1468
WW2  A 193 (-3.4A)
WW2  A 193 ( 4.2A)
WW2  A 193 (-1.4A)
None
0.97A35.71
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.
1MAA_D_DMED999_1
(ACETYLCHOLINESTERASE)		3nzh 5F6 HEAVY CHAIN
(Homo
sapiens;
Mus
musculus)		4 / 8GLY H  95
TYR H  97
GLU H  43
SER H  41
None
1.08A17.88
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.
1MAA_D_DMED999_1
(ACETYLCHOLINESTERASE)		4mwt LYSOSOMAL PROTECTIVE
PROTEIN
(Homo
sapiens)		4 / 8GLY A  57
GLU A 149
SER A 150
HIS A 429
GLY  A  57 ( 0.0A)
GLU  A 149 ( 0.5A)
SER  A 150 ( 0.0A)
HIS  A 429 ( 1.0A)
0.79A23.37
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
1MAA_D_DMED999_1
(ACETYLCHOLINESTERASE)		4xii CHOLINESTERASE
(Homo
sapiens)		4 / 8TRP A  82
GLY A 115
SER A 198
HIS A 438
40V  A1001 (-3.3A)
None
40V  A1001 (-3.1A)
40V  A1001 (-3.6A)
1.04A52.10
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
1MAA_D_DMED999_1
(ACETYLCHOLINESTERASE)		4xii CHOLINESTERASE
(Homo
sapiens)		6 / 8TRP A  82
GLY A 116
GLU A 197
SER A 198
TYR A 332
HIS A 438
40V  A1001 (-3.3A)
40V  A1001 (-3.2A)
40V  A1001 (-3.2A)
40V  A1001 (-3.1A)
40V  A1001 (-3.8A)
40V  A1001 (-3.6A)
0.64A52.10
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.
1MAA_D_DMED999_1
(ACETYLCHOLINESTERASE)		5j39 TUDOR AND KH
DOMAIN-CONTAINING
PROTEIN
(Homo
sapiens)		4 / 8GLY A 483
TRP A 431
TYR A 491
HIS A 488
None
UNX  A 504 ( 4.3A)
None
None
1.08A16.58
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.
1MAA_D_DMED999_1
(ACETYLCHOLINESTERASE)		5mc5 XAA-PRO DIPEPTIDASE
(Homo
sapiens)		4 / 8TRP A 326
GLY A 367
TYR A 382
HIS A 370
None
None
GOL  A 506 ( 4.5A)
MN  A 499 ( 3.6A)
1.08A12.17
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
1MAA_D_DMED999_1
(ACETYLCHOLINESTERASE)		5uem 354NC37 FAB HEAVY
CHAIN
(Homo
sapiens)		4 / 8TRP H 103
GLY H 100
TYR H 100
HIS H  35
None
1.06A10.87
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
1MAA_D_DMED999_1
(ACETYLCHOLINESTERASE)		5wve APOPTOTIC
PROTEASE-ACTIVATING
FACTOR 1
(Homo
sapiens)		4 / 8GLY A 319
GLU A 283
SER A 284
HIS A 438
None
1.02A18.37
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.
1MAA_D_DMED999_1
(ACETYLCHOLINESTERASE)		6bdt CALPAIN-3
(Homo
sapiens)		4 / 8GLY A 221
GLU A 226
TYR A  89
HIS A 213
None
0.95A8.14
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
2XUD_A_DMEA1544_1
(ACETYLCHOLINESTERASE)		1b41 ACETYLCHOLINESTERASE
(Homo
sapiens)		6 / 6TYR A  72
TRP A  86
TYR A 124
TRP A 286
TYR A 341
HIS A 447
None
0.53A88.31
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
2XUD_A_DMEA1544_1
(ACETYLCHOLINESTERASE)		3dwb ENDOTHELIN-CONVERTIN
G ENZYME 1
(Homo
sapiens)		4 / 6TYR A 652
TRP A 714
TYR A 649
HIS A 607
None
None
None
ZN  A 771 ( 3.4A)
1.34A21.19
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
3MES_A_DMEA427_1
(CHOLINE KINASE)		3feg CHOLINE/ETHANOLAMINE
KINASE
(Homo
sapiens)		8 / 10ASP A 242
GLN A 244
GLU A 283
TYR A 288
TRP A 353
TRP A 356
PHE A 368
TYR A 373
HC7  A   1 (-2.8A)
HC7  A   1 (-4.2A)
UNX  A 400 ( 3.2A)
HC7  A   1 ( 3.7A)
HC7  A   1 (-3.9A)
HC7  A   1 (-4.4A)
HC7  A   1 (-3.2A)
HC7  A   1 (-4.0A)
0.59A33.86
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.
3MES_A_DMEA427_1
(CHOLINE KINASE)		4da5 CHOLINE KINASE ALPHA
(Homo
sapiens)		7 / 10ASP A 306
GLU A 349
TYR A 354
TRP A 420
TRP A 423
PHE A 435
TYR A 440
0H7  A 502 (-3.1A)
0H7  A 502 (-4.4A)
0H7  A 502 (-3.5A)
0H7  A 502 (-3.6A)
0H7  A 502 (-4.1A)
0H7  A 502 ( 3.6A)
0H7  A 502 (-4.9A)
0.39A30.00
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.
3MES_A_DMEA427_1
(CHOLINE KINASE)		4da5 CHOLINE KINASE ALPHA
(Homo
sapiens)		7 / 10GLN A 308
GLU A 349
TYR A 354
TRP A 420
TRP A 423
PHE A 435
TYR A 440
0H7  A 502 (-3.1A)
0H7  A 502 (-4.4A)
0H7  A 502 (-3.5A)
0H7  A 502 (-3.6A)
0H7  A 502 (-4.1A)
0H7  A 502 ( 3.6A)
0H7  A 502 (-4.9A)
0.54A30.00
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
3MES_A_DMEA427_1
(CHOLINE KINASE)		5ftg CHOLINE KINASE ALPHA
(Homo
sapiens)		6 / 10ASP A 306
GLU A 349
TYR A 354
TRP A 423
PHE A 435
TYR A 440
EDO  A1466 ( 3.0A)
NBR  A1458 (-4.0A)
NBR  A1458 (-3.5A)
NBR  A1458 ( 3.5A)
NBR  A1458 (-4.7A)
NBR  A1458 (-4.0A)
0.42A30.33
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
3MES_A_DMEA427_1
(CHOLINE KINASE)		5ftg CHOLINE KINASE ALPHA
(Homo
sapiens)		6 / 10GLN A 308
GLU A 349
TYR A 354
TRP A 420
TRP A 423
TYR A 440
NBR  A1458 ( 3.3A)
NBR  A1458 (-4.0A)
NBR  A1458 (-3.5A)
NBR  A1458 (-3.4A)
NBR  A1458 ( 3.5A)
NBR  A1458 (-4.0A)
0.76A30.33
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
3MES_A_DMEA427_1
(CHOLINE KINASE)		5ftg CHOLINE KINASE ALPHA
(Homo
sapiens)		6 / 10GLN A 308
GLU A 349
TYR A 354
TRP A 423
PHE A 435
TYR A 440
NBR  A1458 ( 3.3A)
NBR  A1458 (-4.0A)
NBR  A1458 (-3.5A)
NBR  A1458 ( 3.5A)
NBR  A1458 (-4.7A)
NBR  A1458 (-4.0A)
0.59A30.33
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
3MES_B_DMEB427_1
(CHOLINE KINASE)		3feg CHOLINE/ETHANOLAMINE
KINASE
(Homo
sapiens)		8 / 10ASP A 242
GLN A 244
GLU A 283
TYR A 288
TRP A 353
TRP A 356
PHE A 368
TYR A 373
HC7  A   1 (-2.8A)
HC7  A   1 (-4.2A)
UNX  A 400 ( 3.2A)
HC7  A   1 ( 3.7A)
HC7  A   1 (-3.9A)
HC7  A   1 (-4.4A)
HC7  A   1 (-3.2A)
HC7  A   1 (-4.0A)
0.61A33.86
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.
3MES_B_DMEB427_1
(CHOLINE KINASE)		4da5 CHOLINE KINASE ALPHA
(Homo
sapiens)		7 / 10ASP A 306
GLU A 349
TYR A 354
TRP A 420
TRP A 423
PHE A 435
TYR A 440
0H7  A 502 (-3.1A)
0H7  A 502 (-4.4A)
0H7  A 502 (-3.5A)
0H7  A 502 (-3.6A)
0H7  A 502 (-4.1A)
0H7  A 502 ( 3.6A)
0H7  A 502 (-4.9A)
0.40A30.00
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.
3MES_B_DMEB427_1
(CHOLINE KINASE)		4da5 CHOLINE KINASE ALPHA
(Homo
sapiens)		7 / 10GLN A 308
GLU A 349
TYR A 354
TRP A 420
TRP A 423
PHE A 435
TYR A 440
0H7  A 502 (-3.1A)
0H7  A 502 (-4.4A)
0H7  A 502 (-3.5A)
0H7  A 502 (-3.6A)
0H7  A 502 (-4.1A)
0H7  A 502 ( 3.6A)
0H7  A 502 (-4.9A)
0.54A30.00
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
3MES_B_DMEB427_1
(CHOLINE KINASE)		5ftg CHOLINE KINASE ALPHA
(Homo
sapiens)		6 / 10ASP A 306
GLU A 349
TYR A 354
TRP A 423
PHE A 435
TYR A 440
EDO  A1466 ( 3.0A)
NBR  A1458 (-4.0A)
NBR  A1458 (-3.5A)
NBR  A1458 ( 3.5A)
NBR  A1458 (-4.7A)
NBR  A1458 (-4.0A)
0.44A30.33
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
3MES_B_DMEB427_1
(CHOLINE KINASE)		5ftg CHOLINE KINASE ALPHA
(Homo
sapiens)		6 / 10GLN A 308
GLU A 349
TYR A 354
TRP A 420
TRP A 423
TYR A 440
NBR  A1458 ( 3.3A)
NBR  A1458 (-4.0A)
NBR  A1458 (-3.5A)
NBR  A1458 (-3.4A)
NBR  A1458 ( 3.5A)
NBR  A1458 (-4.0A)
0.75A30.33
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
3MES_B_DMEB427_1
(CHOLINE KINASE)		5ftg CHOLINE KINASE ALPHA
(Homo
sapiens)		6 / 10GLN A 308
GLU A 349
TYR A 354
TRP A 423
PHE A 435
TYR A 440
NBR  A1458 ( 3.3A)
NBR  A1458 (-4.0A)
NBR  A1458 (-3.5A)
NBR  A1458 ( 3.5A)
NBR  A1458 (-4.7A)
NBR  A1458 (-4.0A)
0.60A30.33
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
5E2I_A_DMEA605_1
(ACETYLCHOLINESTERASE)		1b41 ACETYLCHOLINESTERASE
(Homo
sapiens)		4 / 6TYR A  72
ASP A  74
TYR A 124
TRP A 286
None
0.59A57.70
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
5E2I_A_DMEA605_1
(ACETYLCHOLINESTERASE)		1b41 ACETYLCHOLINESTERASE
(Homo
sapiens)		4 / 6TYR A  72
ASP A  74
TYR A 124
TYR A 341
None
0.70A57.70
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.
5E2I_A_DMEA605_1
(ACETYLCHOLINESTERASE)		2wgh RIBONUCLEOSIDE-DIPHO
SPHATE REDUCTASE
LARGE SUBUNIT
(Homo
sapiens)		4 / 6TYR A 568
ASP A 569
TYR A 536
TRP A 581
None
1.42A22.49
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.
5E2I_A_DMEA605_1
(ACETYLCHOLINESTERASE)		2wzo TRANSFORMING GROWTH
FACTOR BETA
REGULATOR 1
(Homo
sapiens)		4 / 6ASP A 207
TYR A 317
PHE A 296
TYR A 212
None
None
GOL  A1326 (-4.8A)
GOL  A1326 ( 4.6A)
1.41A12.72
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.
5E2I_A_DMEA605_1
(ACETYLCHOLINESTERASE)		3zgq INTERFERON-INDUCED
PROTEIN WITH
TETRATRICOPEPTIDE
REPEATS 5
(Homo
sapiens)		4 / 6ASP A 189
TYR A 156
PHE A 220
TYR A 185
None
1.41A20.89
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.
5E2I_A_DMEA605_1
(ACETYLCHOLINESTERASE)		4edw TANEZUMAB FAB HEAVY
CHAIN
(Homo
sapiens)		4 / 6TYR H 100
ASP H 101
TYR H 100
PHE H  27
None
1.35A16.73
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.
5E2I_A_DMEA605_1
(ACETYLCHOLINESTERASE)		4xnv P2Y PURINOCEPTOR 1,
RUBREDOXIN, P2Y
PURINOCEPTOR 1
(Clostridium
pasteurianum;
Homo
sapiens)		4 / 6ASP A 204
TYR A 214
PHE A 276
TYR A 306
None
1.36A21.25
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
5E2I_A_DMEA605_1
(ACETYLCHOLINESTERASE)		5tus RIBONUCLEOSIDE-DIPHO
SPHATE REDUCTASE
LARGE SUBUNIT
(Homo
sapiens)		4 / 6TYR A 568
ASP A 569
TYR A 536
TRP A 581
None
1.44A20.72
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
5E4J_A_DMEA608_1
(ACETYLCHOLINESTERASE)		1b41 ACETYLCHOLINESTERASE
(Homo
sapiens)		7 / 9TYR A  72
TRP A  86
TYR A 124
GLU A 202
TRP A 286
HIS A 447
GLY A 448
None
0.56A57.70
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
5E4J_A_DMEA608_1
(ACETYLCHOLINESTERASE)		1b41 ACETYLCHOLINESTERASE
(Homo
sapiens)		7 / 9TYR A  72
TRP A  86
TYR A 124
GLU A 202
TYR A 341
HIS A 447
GLY A 448
None
0.74A57.70
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
5E4J_A_DMEA608_1
(ACETYLCHOLINESTERASE)		4xii CHOLINESTERASE
(Homo
sapiens)		5 / 9TRP A  82
GLU A 197
TYR A 332
HIS A 438
GLY A 439
40V  A1001 (-3.3A)
40V  A1001 (-3.2A)
40V  A1001 (-3.8A)
40V  A1001 (-3.6A)
40V  A1001 ( 3.9A)
0.27A53.28
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
6EP4_A_DMEA601_1
(CHOLINESTERASE)		1b41 ACETYLCHOLINESTERASE
(Homo
sapiens)		5 / 5TRP A  86
TYR A 133
GLU A 202
TYR A 341
HIS A 447
None
0.31A8.52
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
6EP4_A_DMEA601_1
(CHOLINESTERASE)		4xii CHOLINESTERASE
(Homo
sapiens)		5 / 5TRP A  82
TYR A 128
GLU A 197
TYR A 332
HIS A 438
40V  A1001 (-3.3A)
None
40V  A1001 (-3.2A)
40V  A1001 (-3.8A)
40V  A1001 (-3.6A)
0.27A98.75