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Receptor
PDB id Resolution Class Description Source Keywords
3A8H 1.66 Å EC: 4.2.1.84 CRYSTAL STRUCTURE OF NITRILE HYDRATASE MUTANT S113A COMPLEXE TRIMETHYLACETAMIDE RHODOCOCCUS ERYTHROPOLIS NITRILE HYDRATASE FE IRON LYASE METAL-BINDING OXIDATION
Ref.: KINETIC AND STRUCTURAL STUDIES ON ROLES OF THE SERI AND A STRICTLY CONSERVED TYROSINE RESIDUE IN NITRIL HYDRATASE J.BIOL.INORG.CHEM. V. 15 655 2010
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
FE A:300;
Part of Protein;
none;
submit data
55.845 Fe [Fe+3...
TAY B:300;
Valid;
none;
submit data
101.147 C5 H11 N O CC(C)...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3A8H 1.66 Å EC: 4.2.1.84 CRYSTAL STRUCTURE OF NITRILE HYDRATASE MUTANT S113A COMPLEXE TRIMETHYLACETAMIDE RHODOCOCCUS ERYTHROPOLIS NITRILE HYDRATASE FE IRON LYASE METAL-BINDING OXIDATION
Ref.: KINETIC AND STRUCTURAL STUDIES ON ROLES OF THE SERI AND A STRICTLY CONSERVED TYROSINE RESIDUE IN NITRIL HYDRATASE J.BIOL.INORG.CHEM. V. 15 655 2010
Members (11)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 3X26 - TAN C5 H9 N CC(C)(C)C#....
2 2ZPH - TB0 C5 H9 N CC(C)(C)[N....
3 3A8H - TAY C5 H11 N O CC(C)(C)C(....
4 2ZPF - TB0 C5 H9 N CC(C)(C)[N....
5 2ZPE - TB0 C5 H9 N CC(C)(C)[N....
6 2ZPI - TB0 C5 H9 N CC(C)(C)[N....
7 3A8G - TAN C5 H9 N CC(C)(C)C#....
8 3WVE - TAN C5 H9 N CC(C)(C)C#....
9 2ZPG - TB0 C5 H9 N CC(C)(C)[N....
10 3A8O - TAY C5 H11 N O CC(C)(C)C(....
11 3A8M - TAN C5 H9 N CC(C)(C)C#....
70% Homology Family (11)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 3X26 - TAN C5 H9 N CC(C)(C)C#....
2 2ZPH - TB0 C5 H9 N CC(C)(C)[N....
3 3A8H - TAY C5 H11 N O CC(C)(C)C(....
4 2ZPF - TB0 C5 H9 N CC(C)(C)[N....
5 2ZPE - TB0 C5 H9 N CC(C)(C)[N....
6 2ZPI - TB0 C5 H9 N CC(C)(C)[N....
7 3A8G - TAN C5 H9 N CC(C)(C)C#....
8 3WVE - TAN C5 H9 N CC(C)(C)C#....
9 2ZPG - TB0 C5 H9 N CC(C)(C)[N....
10 3A8O - TAY C5 H11 N O CC(C)(C)C(....
11 3A8M - TAN C5 H9 N CC(C)(C)C#....
50% Homology Family (11)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 3X26 - TAN C5 H9 N CC(C)(C)C#....
2 2ZPH - TB0 C5 H9 N CC(C)(C)[N....
3 3A8H - TAY C5 H11 N O CC(C)(C)C(....
4 2ZPF - TB0 C5 H9 N CC(C)(C)[N....
5 2ZPE - TB0 C5 H9 N CC(C)(C)[N....
6 2ZPI - TB0 C5 H9 N CC(C)(C)[N....
7 3A8G - TAN C5 H9 N CC(C)(C)C#....
8 3WVE - TAN C5 H9 N CC(C)(C)C#....
9 2ZPG - TB0 C5 H9 N CC(C)(C)[N....
10 3A8O - TAY C5 H11 N O CC(C)(C)C(....
11 3A8M - TAN C5 H9 N CC(C)(C)C#....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: TAY; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 TAY 1 1
2 ACM 0.461538 0.6875
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3A8H; Ligand: TAY; Similar sites found with APoc: 81
This union binding pocket(no: 1) in the query (biounit: 3a8h.bio1) has 11 residues
No: Leader PDB Ligand Sequence Similarity
1 4V24 GYR 3.30189
2 3OKI OKI 3.30189
3 3RUU 37G 3.30189
4 2WTX VDO 3.38164
5 1TMX HGX 3.38164
6 4G2R H1L 3.77358
7 5LKT BCO 3.77358
8 4LZJ 22H 3.77358
9 1FCZ 156 3.86473
10 4NJS G08 4.0404
11 4IAE 1DX 4.2328
12 2WUF KEM 4.24528
13 3KMZ EQO 4.34783
14 3V1S 0LH 4.34783
15 4W4S B29 4.71698
16 6GNF ADP 4.71698
17 1EQ2 ADQ 4.71698
18 3L0E G58 4.83092
19 1FQ5 0GM 4.83092
20 1YRO GDU 4.87805
21 2Z77 HE7 5.03597
22 4AZP A9M 5.07246
23 6FK6 DOK 5.18868
24 5IQT 6CU 5.18868
25 5IQT AKG 5.18868
26 5W7R 9Z7 5.18868
27 3ICS COA 5.31401
28 3ICT COA 5.31401
29 6ECT SAM 5.66038
30 4ELG 52J 6.0241
31 5QB1 F1C 6.13208
32 1U0A BGC BGC BGC BGC 6.28019
33 4DM8 REA 6.28019
34 4BJ8 BTN 6.34921
35 6GBX S77 6.60377
36 2X5W K2B 7.07547
37 4BXK 1IU 7.24638
38 1LN1 DLP 7.72947
39 1EM6 CP4 7.72947
40 4PNI KQQ 7.72947
41 4RZB NFQ 7.72947
42 3KXC PLM 7.73196
43 5D48 L96 7.89474
44 4TMC HBA 8.01887
45 5IKH 6BW 8.01887
46 3G08 FEE 8.08081
47 1BYG STU 8.21256
48 1XI9 PLP 8.21256
49 2ZX7 ZX7 8.21256
50 6CR2 LFV 8.49057
51 4O4K 2PK 8.49057
52 6AU6 GDP 8.69565
53 3CQO FUC 8.69565
54 3F3E LEU 8.96226
55 5GUD 2IT 9.17874
56 1VYF OLA 9.62963
57 2NSX IFM 9.66184
58 1X1Z BMP 9.66184
59 4LED XXR 9.66184
60 4NE2 SH2 9.90566
61 5UC1 486 10.1449
62 1LYB IVA VAL VAL STA ALA STA 10.3093
63 4QOM PYG 10.3774
64 1T90 NAD 10.628
65 4ITH RCM 11.1111
66 2BMB PMM 11.1111
67 1JGT CMA 11.7925
68 1JGT APC 11.7925
69 2QQ0 ADP 12.5
70 2QQ0 TMP 12.5
71 2QQ0 THM 12.5
72 2QQ0 ANP 12.5
73 5MZY 8EZ 12.7358
74 1VG0 GER 13.0435
75 1NRL SRL 14.6226
76 1DTL BEP 15.528
77 2P1M IHP 16.4251
78 4NG2 OHN 16.8142
79 2DYR TGL 19.5652
80 2DYS TGL 19.5652
81 1OAA OAA 21.7391
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