Receptor
PDB id Resolution Class Description Source Keywords
3GQT 1.99 Å EC: 1.3.99.7 CRYSTAL STRUCTURE OF GLUTARYL-COA DEHYDROGENASE FROM BURKHOL PSEUDOMALLEI WITH FRAGMENT (1,4-DIMETHYL-1,2,3,4- T ETRAHYDROQUINOXALIN-6-YL)METHYLAMINE BURKHOLDERIA PSEUDOMALLEI SSGCID SEATTLE STRUCTURAL GENOMICS CENTER FOR INFECTIOUS DIGLUTARYL-COA DEHYDROGENASE BUPSA.00027.A FRAGMENT CRYSTALFRAGMENTS OF LIFE OXIDOREDUCTASE
Ref.: PROBING CONFORMATIONAL STATES OF GLUTARYL-COA DEHYD BY FRAGMENT SCREENING. ACTA CRYSTALLOGR.,SECT.F V. 67 1060 2011
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
UFO A:1000;
B:1001;
D:1000;
Valid;
Valid;
Valid;
none;
none;
none;
submit data
191.273 C11 H17 N3 CN1CC...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3GQT 1.99 Å EC: 1.3.99.7 CRYSTAL STRUCTURE OF GLUTARYL-COA DEHYDROGENASE FROM BURKHOL PSEUDOMALLEI WITH FRAGMENT (1,4-DIMETHYL-1,2,3,4- T ETRAHYDROQUINOXALIN-6-YL)METHYLAMINE BURKHOLDERIA PSEUDOMALLEI SSGCID SEATTLE STRUCTURAL GENOMICS CENTER FOR INFECTIOUS DIGLUTARYL-COA DEHYDROGENASE BUPSA.00027.A FRAGMENT CRYSTALFRAGMENTS OF LIFE OXIDOREDUCTASE
Ref.: PROBING CONFORMATIONAL STATES OF GLUTARYL-COA DEHYD BY FRAGMENT SCREENING. ACTA CRYSTALLOGR.,SECT.F V. 67 1060 2011
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 3D6B - 54D C6 H6 O2 S COC(=O)c1c....
2 3GQT - UFO C11 H17 N3 CN1CCN(c2c....
3 3GNC - QQQ C10 H12 N2 O3 S CC(C)n1c2c....
70% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 2R0N - TGC C25 H40 N7 O19 P3 S2 CC(C)(CO[P....
2 1SIQ - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
3 3D6B - 54D C6 H6 O2 S COC(=O)c1c....
4 3GQT - UFO C11 H17 N3 CN1CCN(c2c....
5 3GNC - QQQ C10 H12 N2 O3 S CC(C)n1c2c....
50% Homology Family (18)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1UDY - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
2 3MDE - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
3 3MDD - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
4 4L1F - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
5 2R0N - TGC C25 H40 N7 O19 P3 S2 CC(C)(CO[P....
6 1SIQ - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
7 5AHS - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
8 5AF7 - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
9 1EGD - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
10 3PFD - FDA C27 H35 N9 O15 P2 Cc1cc2c(cc....
11 3GQT - UFO C11 H17 N3 CN1CCN(c2c....
12 3GNC - QQQ C10 H12 N2 O3 S CC(C)n1c2c....
13 1JQI - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
14 1BUC - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
15 1UKW - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
16 3MPJ - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
17 3MPI - GRA C26 H42 N7 O19 P3 S CC(C)(CO[P....
18 1RX0 - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: UFO; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 UFO 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3GQT; Ligand: UFO; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 3gqt.bio1) has 3 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 3GQT; Ligand: UFO; 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: 3gqt.bio4) has 3 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 3GQT; Ligand: UFO; Similar sites found: 70
This union binding pocket(no: 3) in the query (biounit: 3gqt.bio2) has 17 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2Z6C FMN 0.0144 0.40028 None
2 1OPK MYR 0.01278 0.40084 1.25313
3 1MO9 FAD 0.03168 0.4302 1.75439
4 2FZH DH1 0.02141 0.41795 1.94175
5 4XF6 ADP 0.03069 0.40527 2.1978
6 4XF6 LIP 0.02979 0.4039 2.1978
7 4XF6 INS 0.02979 0.4039 2.1978
8 4XDA ADP 0.01312 0.42186 2.26537
9 3V66 D3A 0.01749 0.42064 2.35294
10 2GTE VA 0.007006 0.42205 2.41935
11 4IAE 1DX 0.01597 0.41758 2.6455
12 3WCA FPS 0.0193 0.40505 2.73973
13 3LCV SAM 0.009508 0.41566 2.84698
14 3QDC RET 0.005834 0.41256 2.92887
15 4V24 GYR 0.01037 0.41538 2.96496
16 1X9I G6Q 0.006323 0.40864 3.00752
17 3EEL 53T 0.01781 0.42116 3.0837
18 5IR4 ZPE 0.01874 0.42094 3.50877
19 3A51 VDY 0.01204 0.40207 3.50877
20 4LAE 1VM 0.03747 0.41163 3.59281
21 4LAE NAP 0.03747 0.41163 3.59281
22 4NJS G08 0.02808 0.40193 4.0404
23 1AUA BOG 0.01629 0.40206 4.05405
24 3P0K FAD 0.01604 0.40313 4.13534
25 1XVB BHL 0.02736 0.40974 4.26065
26 2EVL GAL SPH EIC 0.04124 0.41013 4.30622
27 5SVV FMN 0.01376 0.403 4.37956
28 2CIG 1DG 0.0398 0.40486 4.40252
29 2J8C U10 0.04593 0.41454 4.56026
30 2J8C SPO 0.04593 0.41454 4.56026
31 1DR1 NAP 0.02107 0.41458 4.7619
32 1DR1 HBI 0.02107 0.41458 4.7619
33 2ZCQ B65 0.02711 0.41353 4.77816
34 1U70 MTX 0.01438 0.42863 4.83871
35 1U70 NDP 0.01438 0.42863 4.83871
36 3LOO B4P 0.02219 0.41142 5.01253
37 5TIV A3P 0.02871 0.41138 5.13834
38 1V2X SAM 0.04788 0.40147 5.15464
39 1RE9 DSO 0.01847 0.40462 5.26316
40 4LZJ 22H 0.01839 0.40329 5.28053
41 1HN4 MJI 0.04881 0.4131 5.34351
42 2ABS ACP 0.04381 0.40011 5.48303
43 1AOE GW3 0.03136 0.40762 6.25
44 1AOE NDP 0.03136 0.40762 6.25
45 1XPM HMG 0.0207 0.40487 6.31313
46 1XPK HMG 0.01579 0.41196 6.4433
47 1XPK CAA 0.01691 0.40507 6.4433
48 2VWA PTY 0.02037 0.40065 6.93069
49 2E2R 2OH 0.01954 0.41316 6.96721
50 1FBY REA 0.01962 0.40045 7.11297
51 3IS2 FAD 0.02435 0.40138 7.14286
52 3T6E UQ9 0.01629 0.41925 7.32601
53 3D72 FAD 0.02816 0.4007 7.38255
54 1YUC EPH 0.01806 0.40367 7.45098
55 1UVC STE 0.01961 0.40603 7.69231
56 5MW4 5JU 0.01642 0.42298 7.78443
57 1YOK P6L 0.01346 0.4224 7.8125
58 4INB 1F6 0.01117 0.40731 8.21918
59 3RG9 WRA 0.02734 0.40976 8.75
60 3RG9 NDP 0.02641 0.40759 8.75
61 1T3Q FAD 0.02972 0.40695 8.92857
62 5B4B LP5 0.02697 0.40163 9.27419
63 3G08 FEE 0.005129 0.45851 11.1111
64 5HCY 60D 0.02508 0.41441 14.1994
65 2C0U FAD NBT 0.03515 0.40321 15.2882
66 3D9F N6C 0.006593 0.45202 15.5388
67 3D9F FAD 0.006593 0.45202 15.5388
68 3ZJQ NCA 0.007696 0.42757 15.8974
69 3DJL FAD 0.0184 0.41657 27.0677
70 3B96 MYA 0.007205 0.41635 42.8571
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