Ligand ID: QMR


Drugbank ID:
DB01273
(Varenicline)


Indication:
For use as an aid in smoking cessation.

Get human targets for QMR in PDB (known and potential targets)

RESULTS FROM SUB-STRUCTURAL SIMILARITY SEARCHES MAPPED TO LIGAND 'QMR' AND SARS-RELATED PROTEINS ONLY

1) User may click on the DrReposER ID (the first 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 throuh AutoDock Vina.

DrReposER ID / Desc. Hit
PDBID		 Hit
Macromolecule		 Res.
Matches		 View Interface RMSD Seq.
Identity (%)		 HETATM 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.
4AFT_D_QMRD301_1
(SOLUBLE
ACETYLCHOLINE
RECEPTOR)		2ahm REPLICASE
POLYPROTEIN 1AB,
HEAVY CHAIN
REPLICASE
POLYPROTEIN 1AB,
LIGHT CHAIN
(SARSr-CoV)		4 / 8
TYR G 154
VAL G 120
VAL C  71
ILE G 112
1.29A21.89
None
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
4AFT_D_QMRD301_1
(SOLUBLE
ACETYLCHOLINE
RECEPTOR)		2dd8 IGG HEAVY CHAIN
IGG LIGHT CHAIN
(Homo
sapiens)		4 / 8
TYR H  91
TRP H 103
VAL L  45
VAL L  47
1.16A24.25
None
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
4AFG_C_QMRC1214_1
(CAPITELLA TELETA
ACHBP)		2fyg REPLICASE
POLYPROTEIN 1AB
(SARSr-CoV)		4 / 8
TYR A  76
CYH A  77
CYH A  74
ILE A  55
1.34A16.59
None
ZN  A 302 (-2.2A)
ZN  A 302 (-2.2A)
None
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
4AFG_C_QMRC1214_1
(CAPITELLA TELETA
ACHBP)		2ga6 ORF1A POLYPROTEIN
(SARSr-CoV)		4 / 8
TYR U  76
CYH U  77
CYH U  74
ILE U  55
1.17A18.14
None
ZN  U 998 (-2.5A)
ZN  U 998 (-2.5A)
None
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
4AFT_D_QMRD301_1
(SOLUBLE
ACETYLCHOLINE
RECEPTOR)		2ghw SPIKE GLYCOPROTEIN
(SARSr-CoV)		4 / 8
VAL A 388
TYR A 440
TYR A 481
VAL A 496
1.58A20.61
None
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
4AFT_D_QMRD301_1
(SOLUBLE
ACETYLCHOLINE
RECEPTOR)		2ghw ANTI-SCFV ANTIBODY,
80R
(Homo
sapiens)		4 / 8
TYR B 168
TYR B 181
TYR B 103
VAL B 161
1.44A20.74
None
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
4AFG_C_QMRC1214_1
(CAPITELLA TELETA
ACHBP)		2xyq NSP10
(SARSr-CoV)		4 / 8
TYR B  76
CYH B  77
CYH B  74
ILE B  55
1.40A16.67
None
ZN  B1132 (-2.3A)
ZN  B1132 (-2.3A)
None
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
4AFG_C_QMRC1214_1
(CAPITELLA TELETA
ACHBP)		2xyv NSP10
(SARSr-CoV)		4 / 8
TYR B  76
CYH B  77
CYH B  74
ILE B  55
1.40A16.67
None
ZN  B1130 (-2.3A)
ZN  B1130 (-2.3A)
None
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
4AFT_D_QMRD301_1
(SOLUBLE
ACETYLCHOLINE
RECEPTOR)		3bgf SPIKE PROTEIN S1
(SARSr-CoV)		4 / 8
VAL S 388
TYR S 440
TYR S 481
VAL S 496
1.56A20.18
None
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
4AFT_D_QMRD301_1
(SOLUBLE
ACETYLCHOLINE
RECEPTOR)		3d0g SPIKE GLYCOPROTEIN
(SARSr-CoV)		4 / 8
VAL F 388
TYR F 440
TYR F 481
VAL F 496
1.58A19.20
None
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
4AFT_D_QMRD301_1
(SOLUBLE
ACETYLCHOLINE
RECEPTOR)		3d0h SPIKE GLYCOPROTEIN
(SARSr-CoV)		4 / 8
VAL F 388
TYR F 440
TYR F 481
VAL F 496
1.55A18.75
None
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
4AFT_D_QMRD301_1
(SOLUBLE
ACETYLCHOLINE
RECEPTOR)		3d0h ACE2
(Paguma
larvata;
Homo
sapiens;
SARSr-CoV)		4 / 8
VAL A 184
CYH A 498
TYR A 180
VAL A 463
1.55A15.53
None
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
4AFT_D_QMRD301_1
(SOLUBLE
ACETYLCHOLINE
RECEPTOR)		3d0i SPIKE GLYCOPROTEIN
(SARSr-CoV)		4 / 8
VAL F 388
TYR F 440
TYR F 481
VAL F 496
1.51A18.75
None
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
4AFG_C_QMRC1214_1
(CAPITELLA TELETA
ACHBP)		3e9s NSP3
(SARSr-CoV)		4 / 8
VAL A 236
TYR A 214
TYR A 311
ILE A 315
0.89A21.38
None
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
4AFT_D_QMRD301_1
(SOLUBLE
ACETYLCHOLINE
RECEPTOR)		3i6g HLA, A-2
MEMBRANE PROTEIN
(Homo
sapiens)		4 / 8
VAL F   8
TYR D  85
TYR D  84
VAL D  76
1.60A4.04
None
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
4AFT_D_QMRD301_1
(SOLUBLE
ACETYLCHOLINE
RECEPTOR)		3i6g HLA, A-2
(Homo
sapiens)		4 / 8
TYR D 159
VAL D 165
TYR D  99
VAL D 103
1.44A21.69
None
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
4AFG_C_QMRC1214_1
(CAPITELLA TELETA
ACHBP)		3mj5 REPLICASE
POLYPROTEIN 1A
(SARSr-CoV)		4 / 8
VAL A 236
TYR A 214
TYR A 311
ILE A 315
1.10A20.82
None
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
4AFG_C_QMRC1214_1
(CAPITELLA TELETA
ACHBP)		3r24 NSP10 AND NSP11
(SARSr-CoV)		4 / 8
TYR B  76
CYH B  77
CYH B  74
ILE B  55
1.45A18.14
None
ZN  B 998 (-2.3A)
ZN  B 998 (-2.3A)
None
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
4AFT_D_QMRD301_1
(SOLUBLE
ACETYLCHOLINE
RECEPTOR)		3sci ACE2
(Homo
sapiens)		4 / 8
TRP A 461
TYR A 454
VAL A 506
ILE A 513
1.06A16.64
None
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
4AFT_D_QMRD301_1
(SOLUBLE
ACETYLCHOLINE
RECEPTOR)		3sck ACE2
(Paguma
larvata;
Homo
sapiens;
SARSr-CoV)		4 / 8
TRP A 461
TYR A 454
VAL A 506
ILE A 513
1.00A16.35
None
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
4AFG_C_QMRC1214_1
(CAPITELLA TELETA
ACHBP)		4m0w REPLICASE
POLYPROTEIN 1A
(SARSr-CoV)		4 / 8
VAL A 236
TYR A 214
TYR A 311
ILE A 315
1.18A22.87
None
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
4AFG_C_QMRC1214_1
(CAPITELLA TELETA
ACHBP)		5c8u NSP10
(SARSr-CoV)		4 / 8
TYR C  76
CYH C  77
CYH C  74
ILE C  55
1.41A16.52
None
ZN  C 201 (-2.2A)
ZN  C 201 (-2.2A)
None
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
4AFG_C_QMRC1214_1
(CAPITELLA TELETA
ACHBP)		5e6j REPLICASE
POLYPROTEIN 1AB
(SARSr-CoV)		4 / 8
VAL A 236
TYR A 214
TYR A 311
ILE A 315
1.23A23.01
None
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
4AFG_C_QMRC1214_1
(CAPITELLA TELETA
ACHBP)		5nfy POLYPROTEIN 1AB
(SARS-COV
Frankfurt
1)		4 / 8
TYR N  76
CYH N  77
CYH N  74
ILE N  55
1.45A17.43
None
ZN  N 201 (-2.3A)
ZN  N 201 (-2.4A)
None
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
4AFG_C_QMRC1214_1
(CAPITELLA TELETA
ACHBP)		5tl7 REPLICASE
POLYPROTEIN 1AB
(SARSr-CoV)		4 / 8
VAL B 236
TYR B 214
TYR B 311
ILE B 315
1.14A20.62
None
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
4AFG_C_QMRC1214_1
(CAPITELLA TELETA
ACHBP)		5x5b SPIKE GLYCOPROTEIN
(SARS-COV
BJ01)		4 / 8
VAL B 583
CYH B 635
ILE B 584
ILE B 637
1.43A10.40
None
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
4AFT_D_QMRD301_1
(SOLUBLE
ACETYLCHOLINE
RECEPTOR)		5x5c S PROTEIN
(MERS-CoV)		4 / 8
TYR B1153
TYR C 978
VAL B1181
ILE B1165
1.39A9.94
None
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
4AFG_B_QMRB1214_1
(CAPITELLA TELETA
ACHBP)		5x5f S PROTEIN
(MERS-CoV)		5 / 9
ILE C 428
ILE C 573
PHE C 385
PHE C 404
VAL C 575
1.57A10.66
None
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
4AFG_C_QMRC1214_1
(CAPITELLA TELETA
ACHBP)		5y3q REPLICASE
POLYPROTEIN 1A
(SARSr-CoV)		4 / 8
VAL A 236
TYR A 214
TYR A 311
ILE A 315
1.24A23.15
None
None
NA  A 403 (-4.8A)
None
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
4AFT_D_QMRD301_1
(SOLUBLE
ACETYLCHOLINE
RECEPTOR)		6acg SPIKE GLYCOPROTEIN
(SARSr-CoV)		4 / 8
VAL C 973
TYR C 738
VAL C 969
ILE C 975
1.25A11.05
None
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
4AFG_C_QMRC1214_1
(CAPITELLA TELETA
ACHBP)		6ack SPIKE GLYCOPROTEIN
(SARSr-CoV)		4 / 8
VAL B 389
TYR B 438
TYR B 481
ILE B 405
1.33A11.37
None
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
4AFT_D_QMRD301_1
(SOLUBLE
ACETYLCHOLINE
RECEPTOR)		6cs1 SPIKE
GLYCOPROTEIN,FIBRITI
N
(SARSr-CoV)		4 / 8
TRP B1084
VAL B1078
VAL B1076
ILE B1063
1.54A10.95
None
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
4AFG_C_QMRC1214_1
(CAPITELLA TELETA
ACHBP)		6cs2 SPIKE
GLYCOPROTEIN,FIBRITI
N
(SARSr-CoV)		4 / 8
VAL B 389
TYR B 438
TYR B 481
ILE B 405
1.35A10.51
None
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
4AFT_D_QMRD301_1
(SOLUBLE
ACETYLCHOLINE
RECEPTOR)		6iex MHC CLASS I ANTIGEN
(Homo
sapiens)		4 / 8
TYR A 159
VAL A 165
TYR A  99
VAL A 103
1.41A20.63
None
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
4AFG_C_QMRC1214_1
(CAPITELLA TELETA
ACHBP)		6jyt HELICASE
(SARSr-CoV)		4 / 8
VAL B 510
TYR B 543
ILE B 512
ILE B 545
1.24A16.72
None
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
4AFT_D_QMRD301_1
(SOLUBLE
ACETYLCHOLINE
RECEPTOR)		6jyt HELICASE
(SARSr-CoV)		4 / 8
TYR B 457
VAL B 563
VAL B 533
ILE B 565
1.33A16.35
None
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
4AFT_D_QMRD301_1
(SOLUBLE
ACETYLCHOLINE
RECEPTOR)		6m18 ACE2
(Homo
sapiens)		4 / 8
VAL B 685
TYR B 613
VAL B 700
ILE B 694
1.26A15.13
None
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
4AFT_D_QMRD301_1
(SOLUBLE
ACETYLCHOLINE
RECEPTOR)		6m1d SODIUM-DEPENDENT
NEUTRAL AMINO ACID
TRANSPORTER B(0)AT1
(Homo
sapiens)		4 / 8
TYR A 139
TRP A 150
VAL A 172
ILE A 407
1.30A16.06
None
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
4AFT_D_QMRD301_1
(SOLUBLE
ACETYLCHOLINE
RECEPTOR)		6nus NSP12
(SARSr-CoV)		4 / 8
TYR A 483
TYR A 479
VAL A 764
ILE A 757
1.44A12.36
None
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
4AFT_D_QMRD301_1
(SOLUBLE
ACETYLCHOLINE
RECEPTOR)		6vw1 ACE2
(Homo
sapiens)		4 / 8
VAL A 184
CYH A 498
TYR A 180
VAL A 463
1.54A15.97
None
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
4AFT_D_QMRD301_1
(SOLUBLE
ACETYLCHOLINE
RECEPTOR)		6vw1 SPIKE GLYCOPROTEIN
(SARS-CoV-2)		4 / 8
VAL F 401
TYR F 453
TYR F 495
VAL F 510
1.60A18.80
None
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
4AFT_D_QMRD301_1
(SOLUBLE
ACETYLCHOLINE
RECEPTOR)		6w41 CR3022 FAB LIGHT
CHAIN
(Homo
sapiens)		4 / 8
TYR L 140
VAL L 104
TYR L 173
VAL L  85
1.74A23.56
None
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
4AFG_C_QMRC1214_1
(CAPITELLA TELETA
ACHBP)		6w41 CR3022 FAB LIGHT
CHAIN
(Homo
sapiens)		4 / 8
TRP L  35
TYR L  87
ILE L  75
ILE L  21
1.75A22.22
None
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
4AFT_D_QMRD301_1
(SOLUBLE
ACETYLCHOLINE
RECEPTOR)		6yla LIGHT CHAIN
(Homo
sapiens)		4 / 8
TYR L 146
VAL L 110
TYR L 179
VAL L  91
1.69A
None
None
None
1PE  L1603 ( 4.8A)
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
4AFT_D_QMRD301_1
(SOLUBLE
ACETYLCHOLINE
RECEPTOR)		6yla LIGHT CHAIN
(Homo
sapiens)		4 / 8
TYR C 146
VAL C 110
TYR C 179
VAL C  91
1.64A
None
None
None
1PE  C 301 (-4.9A)
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
4AFT_D_QMRD301_1
(SOLUBLE
ACETYLCHOLINE
RECEPTOR)		6ym0 LIGHT CHAIN
(Homo
sapiens)		4 / 8
VAL L 110
TYR L 146
VAL L  89
ILE L 112
1.78A
None