Ligand ID: AOQ


Drugbank ID:
DB01117
(Atovaquone)


Indication:
For the treatment or prevention of Pneumocystis carinii pneumonia in patients who are intolerant to trimethoprim-sulfamethoxazole (TMP-SMX). Also indicated for the acute oral treatment of mild to moderate PCP in patients who are intolerant to TMP-SMX.

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

RESULTS FROM SUB-STRUCTURAL SIMILARITY SEARCHES MAPPED TO LIGAND 'AOQ' 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.
4PD4_C_AOQC4003_1
(CYTOCHROME B)		1uk2 3C-LIKE PROTEINASE
(SARSr-CoV)		5 / 12
GLY B 109
ILE B 249
PRO B 293
LEU B 205
ILE B 281
1.47A22.44
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.
4PD4_C_AOQC4003_1
(CYTOCHROME B)		1wof 3C-LIKE PROTEINASE
(SARSr-CoV)		5 / 12
GLY A 109
ILE A 249
PRO A 293
LEU A 205
ILE A 281
1.52A22.71
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.
4PD4_C_AOQC4003_1
(CYTOCHROME B)		1x7q BETA-2-MICROGLOBULIN
(Homo
sapiens)		5 / 12
VAL B  37
ILE B   7
PRO B   5
PHE B  62
LEU B  64
1.22A12.67
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.
4PD4_C_AOQC4003_1
(CYTOCHROME B)		2ajf ACE2
(Homo
sapiens)		5 / 12
ILE A 446
PRO A 451
LEU A 450
TYR A 237
LEU A 236
1.41A20.96
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.
4PD4_C_AOQC4003_1
(CYTOCHROME B)		2gdt NSP1 (EC 3.4.22.-)
P65 HOMOLOG
LEADER PROTEIN
(SARSr)		5 / 12
PHE A  59
GLY A  83
PRO A  56
PHE A  20
LEU A  28
1.49A15.28
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.
4PD4_C_AOQC4003_1
(CYTOCHROME B)		2h85 PUTATIVE ORF1AB
POLYPROTEIN
(SARSr-CoV)		5 / 12
GLY A 140
VAL A  77
ILE A 143
LEU A 189
TYR A 178
1.49A20.10
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.
4PD4_C_AOQC4003_1
(CYTOCHROME B)		2jze REPLICASE
POLYPROTEIN 1AB
(SARSr-CoV)		6 / 12
GLY A 572
VAL A 574
ILE A 573
ILE A 549
PRO A 548
LEU A 546
1.79A16.71
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.
4PD4_C_AOQC4003_1
(CYTOCHROME B)		2ozk URIDYLATE-SPECIFIC
ENDORIBONUCLEASE
(SARSr-CoV)		5 / 12
GLY A  37
LEU D 331
PHE D 329
LEU B 245
ILE D 295
1.47A21.05
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.
4PD4_C_AOQC4003_1
(CYTOCHROME B)		2rhb URIDYLATE-SPECIFIC
ENDORIBONUCLEASE
(SARSr-CoV)		5 / 12
GLY A 140
VAL A  77
ILE A 143
LEU A 189
TYR A 178
1.45A21.09
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.
4PD4_C_AOQC4003_1
(CYTOCHROME B)		3d0g ACE2
(Paguma
larvata;
Homo
sapiens;
SARSr-CoV)		5 / 12
VAL B 293
ILE B 291
ILE B 421
LEU B 370
ILE B 446
1.33A21.11
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.
4PD4_C_AOQC4003_1
(CYTOCHROME B)		3i6g BETA-2-MICROGLOBULIN
(Homo
sapiens)		5 / 12
VAL E  37
ILE E   7
PRO E   5
PHE E  62
LEU E  64
1.18A12.40
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.
4PD4_C_AOQC4003_1
(CYTOCHROME B)		3sck SPIKE GLYCOPROTEIN
(SARSr-CoV)		5 / 12
GLY E 326
VAL E 328
ILE E 345
LEU E 355
PHE E 364
1.47A19.38
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.
4PD4_C_AOQC4003_1
(CYTOCHROME B)		3sck ACE2
(Paguma
larvata;
Homo
sapiens;
SARSr-CoV)		5 / 12
VAL B 293
ILE B 291
ILE B 421
LEU B 370
ILE B 446
1.34A20.41
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.
4PD4_C_AOQC4003_1
(CYTOCHROME B)		5x5b SPIKE GLYCOPROTEIN
(SARS-COV
BJ01)		5 / 12
GLY C 326
VAL C 328
ILE C 345
LEU C 355
PHE C 364
1.50A14.88
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.
4PD4_C_AOQC4003_1
(CYTOCHROME B)		5x5f S PROTEIN
(MERS-CoV)		5 / 12
GLY A 572
ILE A 480
ILE A 442
LEU A 388
LEU A 411
1.52A15.23
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.
4PD4_C_AOQC4003_1
(CYTOCHROME B)		5zvm PAN-COV INHIBITORY
PEPTIDE EK1
SPIKE GLYCOPROTEIN
(SARSr-CoV;
synthetic
construct)		5 / 12
VAL A 897
LEU C 898
TYR C 899
LEU c  39
ILE B 905
1.46A12.07
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.
4PD4_C_AOQC4003_1
(CYTOCHROME B)		6acd SPIKE GLYCOPROTEIN
(SARSr-CoV)		5 / 12
GLY A1113
VAL A1111
ILE A1112
ILE A1063
ILE C 905
1.34A15.77
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.
4PD4_C_AOQC4003_1
(CYTOCHROME B)		6acj ACE2
(Homo
sapiens)		5 / 12
ILE D 446
PRO D 451
LEU D 450
TYR D 237
LEU D 236
1.44A20.26
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.
4PD4_C_AOQC4003_1
(CYTOCHROME B)		6cs1 SPIKE
GLYCOPROTEIN,FIBRITI
N
(SARSr-CoV)		5 / 12
GLY B 625
ILE B 610
LEU B 636
TYR B 598
ILE B 650
1.25A15.75
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.
4PD4_C_AOQC4003_1
(CYTOCHROME B)		6jyt HELICASE
(SARSr-CoV)		5 / 12
GLY B 494
VAL B 496
PHE B 546
LEU B 573
ILE B 512
1.49A21.01
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.
4PD4_C_AOQC4003_1
(CYTOCHROME B)		6m18 ACE2
SODIUM-DEPENDENT
NEUTRAL AMINO ACID
TRANSPORTER B(0)AT1
(Homo
sapiens)		5 / 12
GLY D 756
ILE D 753
ILE D 761
TYR C 209
ILE C 133
1.00A19.12
None
None
3PH  C 707 ( 4.4A)
3PH  C 707 ( 4.3A)
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.
4PD4_C_AOQC4003_1
(CYTOCHROME B)		6m18 SODIUM-DEPENDENT
NEUTRAL AMINO ACID
TRANSPORTER B(0)AT1
(Homo
sapiens)		5 / 12
GLY A 591
ILE A 588
ILE A 492
LEU A 484
ILE A 472
1.31A22.21
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.
4PD4_C_AOQC4003_1
(CYTOCHROME B)		6nur NSP12
(SARSr-CoV)		5 / 12
GLY A 670
VAL A 405
ILE A 450
LEU A 673
LEU A 388
1.51A15.45
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.
4PD4_C_AOQC4003_1
(CYTOCHROME B)		6nur NSP8
(SARSr-CoV)		5 / 12
GLY D 113
VAL D 115
PRO D 183
LEU D 117
ILE D 156
1.50A17.36
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.
4PD4_C_AOQC4003_1
(CYTOCHROME B)		6vw1 SPIKE GLYCOPROTEIN
(SARS-CoV-2)		5 / 12
GLY F 339
VAL F 341
ILE F 358
LEU F 368
PHE F 377
1.49A21.34
NAG  F 601 (-3.6A)
None
None
None
None