Receptor
PDB id Resolution Class Description Source Keywords
4Z7X 1.55 Å NON-ENZYME: OTHER MDBA PROTEIN, A THIOL-DISULFIDE OXIDOREDUCTASE FROM ACTINOMY ACTINOMYCES ORIS THIOL-DISULFIDE OXIDOREDUCTASE STRUCTURAL GENOMICS MIDWESTFOR STRUCTURAL GENOMICS MCSG PSI-BIOLOGY OXIDOREDUCTASE
Ref.: A DISULFIDE BOND-FORMING MACHINE IS LINKED TO THE SORTASE-MEDIATED PILUS ASSEMBLY PATHWAY IN THE GRAM BACTERIUM ACTINOMYCES ORIS. J.BIOL.CHEM. V. 290 21393 2015
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
3CX B:501;
A:501;
Valid;
Valid;
none;
none;
submit data
237.316 C9 H19 N O4 S C1CCC...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4Z7X 1.55 Å NON-ENZYME: OTHER MDBA PROTEIN, A THIOL-DISULFIDE OXIDOREDUCTASE FROM ACTINOMY ACTINOMYCES ORIS THIOL-DISULFIDE OXIDOREDUCTASE STRUCTURAL GENOMICS MIDWESTFOR STRUCTURAL GENOMICS MCSG PSI-BIOLOGY OXIDOREDUCTASE
Ref.: A DISULFIDE BOND-FORMING MACHINE IS LINKED TO THE SORTASE-MEDIATED PILUS ASSEMBLY PATHWAY IN THE GRAM BACTERIUM ACTINOMYCES ORIS. J.BIOL.CHEM. V. 290 21393 2015
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1256 families.
1 4Z7X - 3CX C9 H19 N O4 S C1CCC(CC1)....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1068 families.
1 4Z7X - 3CX C9 H19 N O4 S C1CCC(CC1)....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 922 families.
1 4Z7X - 3CX C9 H19 N O4 S C1CCC(CC1)....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 3CX; Similar ligands found: 4
No: Ligand ECFP6 Tc MDL keys Tc
1 3CX 1 1
2 3FX 1 1
3 NHE 0.466667 0.836364
4 CXS 0.4375 0.849057
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4Z7X; Ligand: 3CX; Similar sites found: 45
This union binding pocket(no: 1) in the query (biounit: 4z7x.bio1) has 11 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 5KJZ PCG 0.0005485 0.49088 None
2 1G16 GDP 0.02348 0.40782 None
3 4TMK T5A 0.0378 0.4049 0.938967
4 2JFZ DGL 0.02696 0.4364 2.10084
5 2JFZ 003 0.03904 0.42756 2.10084
6 2VG1 FPP 0.01525 0.42268 2.19298
7 1CX4 CMP 0.003642 0.44596 2.52101
8 3IWJ NAD 0.02617 0.40062 2.52101
9 4KU7 PCG 0.0004179 0.40354 2.61438
10 2QZ3 XYP XYP XYP 0.01831 0.40946 2.7027
11 3NC9 TR3 0.01606 0.43532 2.94118
12 1OS1 ATP 0.01848 0.42565 2.94118
13 1OS1 PYR 0.01945 0.42565 2.94118
14 4U0S ADP 0.02452 0.40458 2.94118
15 3NW7 LGV 0.005316 0.47081 3.36134
16 3LOO B4P 0.0264 0.42232 3.36134
17 1T90 NAD 0.02273 0.42263 3.78151
18 1LW4 TLP 0.02489 0.40271 3.78151
19 5UR1 YY9 0.006051 0.45926 4.20168
20 5JXZ ISC 0.01698 0.40892 4.20168
21 5JXZ ISJ 0.01959 0.40253 4.20168
22 4N9I PCG 0.02188 0.43296 4.7619
23 1O9W NAG 0.003464 0.41664 5.08475
24 3Q85 GNP 0.01586 0.40857 5.32544
25 1VG8 GNP 0.04553 0.40108 5.7971
26 1NJF AGS 0.02733 0.41017 5.88235
27 2B8W ALF 5GP 0.03638 0.406 5.88235
28 3SHR CMP 0.0009026 0.40038 5.88235
29 3RWO GDP 0.03285 0.40685 5.94595
30 4OFG PCG 0.0005349 0.40018 6.25
31 1NE6 SP1 0.002407 0.45651 6.30252
32 3Q72 GNP 0.00599 0.4323 6.62651
33 5KBF CMP 0.002258 0.45622 7.14286
34 1KQR MNA 0.008585 0.41016 7.26257
35 2RHO GSP 0.02364 0.40589 7.56302
36 5BV6 35G 0.003512 0.45079 7.89474
37 5EKO N17 0.02075 0.41063 8.40336
38 5L2Z 70C 0.02904 0.42056 8.62069
39 4QRH 0O2 0.01686 0.41395 9.52381
40 1ZC3 GNP 0.03743 0.40722 9.73451
41 5C8W PCG 0.004308 0.43763 11.1888
42 1TU3 GNP 0.04453 0.40266 11.3924
43 2BME GNP 0.0384 0.4025 13.9785
44 4TQG NDP 0.01393 0.43457 18.4874
45 4BTI 7R9 0.02862 0.4044 27.0833
Pocket No.: 2; Query (leader) PDB : 4Z7X; Ligand: 3CX; Similar sites found: 36
This union binding pocket(no: 2) in the query (biounit: 4z7x.bio2) has 10 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3MMG GLU THR VAL ARG PHE GLN SER ASP 0.03665 0.40702 0.840336
2 1LBZ FBP 0.02287 0.415 1.2605
3 5IE3 OXD 0.02913 0.40796 1.68067
4 5IE3 AMP 0.02913 0.40796 1.68067
5 3QVP FAD 0.02712 0.42749 2.10084
6 1OE0 TTP 0.04211 0.40451 2.17391
7 1N07 ADP 0.03348 0.40044 2.45399
8 5THQ NDP 0.02447 0.41636 2.52101
9 5X40 ACP 0.02786 0.41325 2.52101
10 1S7G APR 0.03761 0.40091 2.52101
11 3VEH 0GA 0.007986 0.43084 2.94118
12 1NP7 FAD 0.02384 0.40683 2.94118
13 2P53 NNG 0.03752 0.40226 2.94118
14 2D7C GTP 0.04306 0.40339 2.99401
15 2JFN GLU 0.01652 0.40658 3.15789
16 3IES M24 0.03978 0.40768 3.36134
17 3PNL ADP 0.01355 0.407 3.36134
18 1UKZ ADP 0.02655 0.41991 3.44828
19 3BC1 GNP 0.03525 0.40898 3.58974
20 1QHO MAL 0.005564 0.40702 3.78151
21 4MKF AP5 0.03221 0.42583 4.14747
22 1G51 AMO 0.002412 0.47054 4.20168
23 2IV3 UDP 0.01289 0.40136 4.62185
24 2IS6 ADP 0.008093 0.43028 5.46218
25 5XCO GDP 0.0208 0.40819 5.84795
26 1NJF ADP 0.02138 0.41137 5.88235
27 1OXV ANP 0.02371 0.40175 5.88235
28 5GXU FAD 0.04686 0.40106 6.30252
29 4CFP NAG AMU NAG AMV 0.0226 0.40452 7.56302
30 5JFS 6K0 0.04582 0.41146 7.98319
31 2AMT GPP 0.02644 0.40307 8.80503
32 5HES 032 0.03752 0.4008 9.2437
33 5KUT GDP 0.02247 0.40598 9.52381
34 1PS9 FMN 0.005616 0.43969 10.9244
35 5H56 TYD 0.03695 0.40921 13.3333
36 5H56 ADP 0.03695 0.40921 13.3333
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