Receptor
PDB id Resolution Class Description Source Keywords
3HYW 2 Å EC: 1.8.5.- 3-D X-RAY STRUCTURE OF THE SULFIDE:QUINONE OXIDOREDUCTASE OF THE HYPERTHERMOPHILIC BACTERIUM AQUIFEX AEOLICUS IN COMPLEXW ITH DECYLUBIQUINONE AQUIFEX AEOLICUS MONOTOPIC MEMBRANE PROTEIN FLAVOPROTEIN POLYSULFUR OXIDOREDUCTASE
Ref.: THE STRUCTURE OF AQUIFEX AEOLICUS SULFIDE:QUINONE OXIDOREDUCTASE, A BASIS TO UNDERSTAND SULFIDE DETOXIFICATION AND RESPIRATION PROC.NATL.ACAD.SCI.USA V. 106 9625 2009
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
DCQ A:500;
B:500;
C:500;
D:500;
E:500;
F:500;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
none;
none;
submit data
322.439 C19 H30 O4 CCCCC...
FAD H2S A:441;
B:441;
C:441;
D:441;
E:441;
F:441;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
submit data n/a n/a n/a n/a
LMT A:600;
B:600;
C:600;
D:600;
E:600;
F:600;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
submit data
510.615 C24 H46 O11 CCCCC...
PS9 A:800;
B:800;
B:802;
C:800;
D:800;
D:802;
E:800;
F:800;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
256.52 S8 S1SSS...
SO4 A:431;
A:432;
A:433;
A:434;
A:435;
B:431;
B:432;
B:433;
B:434;
C:431;
C:432;
C:433;
C:434;
D:431;
D:432;
D:433;
D:434;
E:432;
E:433;
E:434;
F:431;
F:432;
F:433;
F:434;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
96.063 O4 S [O-]S...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3HYW 2 Å EC: 1.8.5.- 3-D X-RAY STRUCTURE OF THE SULFIDE:QUINONE OXIDOREDUCTASE OF THE HYPERTHERMOPHILIC BACTERIUM AQUIFEX AEOLICUS IN COMPLEXW ITH DECYLUBIQUINONE AQUIFEX AEOLICUS MONOTOPIC MEMBRANE PROTEIN FLAVOPROTEIN POLYSULFUR OXIDOREDUCTASE
Ref.: THE STRUCTURE OF AQUIFEX AEOLICUS SULFIDE:QUINONE OXIDOREDUCTASE, A BASIS TO UNDERSTAND SULFIDE DETOXIFICATION AND RESPIRATION PROC.NATL.ACAD.SCI.USA V. 106 9625 2009
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 3HYW - DCQ C19 H30 O4 CCCCCCCCCC....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 3HYW - DCQ C19 H30 O4 CCCCCCCCCC....
50% Homology Family (16)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 177 families.
1 3T2Z - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
2 3T2Y - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
3 3SXI - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
4 3SZW - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
5 3KPK - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
6 3SY4 - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
7 3T14 - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
8 3SYI - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
9 3SZF - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
10 3T2K - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
11 3T0K - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
12 3SZC - DCQ C19 H30 O4 CCCCCCCCCC....
13 3T31 - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
14 3SX6 - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
15 3SZ0 - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
16 3HYW - DCQ C19 H30 O4 CCCCCCCCCC....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: DCQ; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 DCQ 1 1
2 UQ1 0.4 0.742857
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3HYW; Ligand: DCQ; Similar sites found: 98
This union binding pocket(no: 1) in the query (biounit: 3hyw.bio1) has 12 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 5J75 6GQ 0.002348 0.44887 1.13636
2 1LOX RS7 0.005298 0.42878 1.16279
3 1YMT DR9 0.01113 0.43403 1.21951
4 1YP0 PEF 0.004356 0.45 1.25523
5 2P8U COA 0.01924 0.41542 1.62791
6 2WH8 II2 0.01885 0.40215 1.69492
7 4K26 SFF 0.02955 0.42093 1.81159
8 5IR4 ZPE 0.04682 0.40962 1.86047
9 1M13 HYF 0.04746 0.40396 1.89873
10 3WYJ H78 0.04571 0.42451 1.97628
11 3RGA ILD 0.02184 0.41372 2.12014
12 4V24 GYR 0.01661 0.42125 2.15633
13 5KOR GDP 0.01641 0.41447 2.30326
14 3D9F FAD 0.02423 0.43026 2.32558
15 2EVL GAL SPH EIC 0.01357 0.45503 2.39234
16 4NKW PLO 0.008743 0.42507 2.55814
17 3FWN 6PG 0.0307 0.40212 2.55814
18 2A1L PCW 0.01155 0.45107 2.59259
19 4R6W SAH 0.02613 0.41543 2.71318
20 2E9L PLM 0.03551 0.41333 2.7907
21 2E9L BGC 0.03688 0.41333 2.7907
22 3MPI GRA 0.0345 0.42434 3.02267
23 1EWF PC1 0.0298 0.41657 3.02326
24 4KVX ACO 0.02471 0.41634 3.20513
25 4ZBR NPS 0.03264 0.41446 3.25581
26 4ZBR DIF 0.03414 0.41446 3.25581
27 1XPM CAA 0.03021 0.40878 3.28283
28 3WCA FPS 0.02443 0.41588 3.28767
29 3FAL REA 0.006927 0.42588 3.30579
30 1FCZ 156 0.0304 0.40085 3.40426
31 1DKF OLA 0.007138 0.42952 3.43348
32 4POJ 2VP 0.01034 0.42956 3.4632
33 1YKI NFZ 0.04065 0.41066 3.48837
34 1YKI FMN 0.03575 0.41066 3.48837
35 3AHO 3A2 0.03288 0.40123 3.48837
36 3H0A 9RA 0.02074 0.4086 3.50877
37 3H0A D30 0.04249 0.40017 3.50877
38 1YOK P6L 0.03883 0.41397 3.51562
39 1YUC EPH 0.01296 0.42457 3.52941
40 1ZDU P3A 0.01616 0.41762 3.67347
41 3HR1 PF9 0.02691 0.40145 3.72093
42 3F8K COA 0.02928 0.40912 3.75
43 4A2B AGS 0.02376 0.40697 3.81862
44 4A2A ATP 0.02998 0.40037 3.81862
45 3JRS A8S 0.0216 0.40637 3.84615
46 3FPF MTA 0.02665 0.42327 4.02685
47 3IX8 TX3 0.02936 0.41147 4.04624
48 2OO8 RAJ 0.02252 0.40937 4.10095
49 4KIB SAH 0.02083 0.41089 4.20168
50 3MBG FAD 0.01775 0.4235 4.31655
51 5IXH OTP 0.0261 0.42114 4.34783
52 5IGI GMP 0.02342 0.42339 4.65116
53 3RLB VIB 0.005155 0.43199 4.6875
54 3KDU NKS 0.01248 0.44307 4.69314
55 3SSO SAH 0.03204 0.41456 4.77327
56 1T27 PCW 0.00828 0.45886 4.79705
57 3O55 FAD 0.0156 0.42723 4.8
58 3VP6 HLD 0.03469 0.40389 4.88372
59 4DYG MES 0.03577 0.41773 4.91803
60 4JD3 COA 0.01787 0.43553 5.09915
61 4JD3 PLM 0.01914 0.43553 5.09915
62 3A4X NAG NAG NAG NDG 0.01134 0.43185 5.14469
63 1P3D ANP 0.02266 0.40917 5.34884
64 2BJ4 OHT 0.01297 0.42126 5.55556
65 4MUV PCG 0.01238 0.41453 5.6338
66 3S7O LBV 0.008543 0.44473 5.8309
67 3D78 NBB 0.01759 0.4474 5.88235
68 2WCJ M21 0.008463 0.43345 6.38298
69 4LNU GTP 0.03602 0.40766 6.46154
70 1G63 FMN 0.01322 0.41828 6.62983
71 3E7O 35F 0.01791 0.42711 6.94444
72 3FS1 MYR 0.0166 0.4085 6.95652
73 3L9R L9Q 0.02884 0.4178 7.14286
74 2AX9 BHM 0.046 0.41041 7.42188
75 4OAR 2S0 0.005538 0.44145 7.75194
76 3V49 PK0 0.04582 0.40096 7.89474
77 1N8V BDD 0.02348 0.41997 8.03571
78 1XVB BHL 0.01603 0.4347 8.13953
79 1LRI CLR 0.01831 0.41433 8.16327
80 3BM1 FMN 0.01865 0.40406 8.19672
81 3WH1 NAG NAG NAG NAG 0.0282 0.40789 8.25243
82 3HUJ AGH 0.03699 0.41962 9.09091
83 4U31 MVP 0.03783 0.41011 9.53488
84 2ZXG S23 0.03051 0.40732 9.76744
85 5N7O 69Y 0.02405 0.40197 9.95475
86 1NHZ 486 0.02132 0.41517 10.3571
87 5UGW GSH 0.004737 0.44827 10.8571
88 5UAV NDP 0.04696 0.40288 10.8696
89 5UAV TFB 0.04696 0.40288 10.8696
90 3CX5 SMA 0.01127 0.42889 12.037
91 1VPV PLM 0.01092 0.43092 13.3333
92 2A06 SMA 0.01575 0.42924 14.5161
93 1FM9 9CR 0.01311 0.42025 16
94 4NB5 2JT 0.0152 0.41587 16.9591
95 4J7Q B7N 0.04235 0.40977 21.021
96 1RDT L79 0.005383 0.44149 21.7391
97 1RV1 IMZ 0.01109 0.41829 25.8824
98 1XIU REA 0.01235 0.41665 26.6667
Pocket No.: 2; Query (leader) PDB : 3HYW; Ligand: DCQ; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 3hyw.bio1) has 12 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 3HYW; Ligand: DCQ; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 3hyw.bio1) has 12 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 3HYW; Ligand: DCQ; Similar sites found: 17
This union binding pocket(no: 4) in the query (biounit: 3hyw.bio2) has 12 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1K97 ASP 0.04382 0.40956 2.09302
2 1K97 CIR 0.04382 0.40956 2.09302
3 1YKD CMP 0.01882 0.4068 2.26131
4 4BJZ P3A 0.01506 0.45883 2.35849
5 1Q3Q ANP 0.03746 0.4038 2.55814
6 4HIA FMN 0.03537 0.41247 2.84091
7 2LBD REA 0.02309 0.40933 2.99625
8 3OZV FAD 0.04749 0.40958 3.22581
9 2H7C COA 0.03257 0.43496 3.25581
10 2WET FAD 0.02813 0.42452 4.65116
11 3SXN COA 0.02298 0.40068 5.45024
12 2GTE VA 0.03083 0.40576 6.45161
13 3G08 FEE 0.01552 0.45013 7.07071
14 3L9R L9R 0.02598 0.42213 7.14286
15 4IGH 1EA 0.04815 0.42419 10.2151
16 4IGH ORO 0.04815 0.42419 10.2151
17 4IGH FMN 0.04815 0.42419 10.2151
Pocket No.: 5; Query (leader) PDB : 3HYW; Ligand: DCQ; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 5) in the query (biounit: 3hyw.bio2) has 12 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 3HYW; Ligand: DCQ; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 6) in the query (biounit: 3hyw.bio2) has 12 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 7; Query (leader) PDB : 3HYW; Ligand: DCQ; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 7) in the query (biounit: 3hyw.bio3) has 14 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 8; Query (leader) PDB : 3HYW; Ligand: DCQ; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 8) in the query (biounit: 3hyw.bio3) has 14 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 9; Query (leader) PDB : 3HYW; Ligand: DCQ; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 9) in the query (biounit: 3hyw.bio3) has 14 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 10; Query (leader) PDB : 3HYW; Ligand: DCQ; Similar sites found: 13
This union binding pocket(no: 10) in the query (biounit: 3hyw.bio3) has 15 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2V2V V12 0.04921 0.40513 1.47601
2 2P1C GG3 0.03658 0.40092 1.79487
3 3NUG NAD 0.04113 0.40055 2.42915
4 5UC9 MYR 0.00947 0.41093 2.65487
5 2E9L OLA 0.04234 0.40599 2.7907
6 2WYA HMG 0.02598 0.41107 3.02326
7 2E2R 2OH 0.03838 0.40535 3.27869
8 3A51 VDY 0.01103 0.41022 3.64964
9 1GEG GLC 0.01436 0.40614 3.72093
10 5KAU RHQ 0.01989 0.40137 7.87879
11 5EOO CIT 0.01669 0.40393 8.67924
12 3TDC 0EU 0.003192 0.46273 8.83721
13 1FM9 570 0.02192 0.41376 16
Pocket No.: 11; Query (leader) PDB : 3HYW; Ligand: DCQ; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 11) in the query (biounit: 3hyw.bio3) has 14 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 12; Query (leader) PDB : 3HYW; Ligand: DCQ; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 12) in the query (biounit: 3hyw.bio3) has 14 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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