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: 27
This union binding pocket(no: 1) in the query (biounit: 3a8h.bio1) has 11 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2I0G I0G 0.02459 0.41877 3.86473
2 4IAE 1DX 0.04562 0.40204 4.2328
3 2Z3U CRR 0.04067 0.40293 4.24528
4 4EKQ NPO 0.004703 0.42714 4.81283
5 4AZP A9M 0.007862 0.42769 5.07246
6 1XQP 8HG 0.004922 0.43386 5.18868
7 3VPB ADP 0.01474 0.41262 5.18868
8 3ICS COA 0.01378 0.43576 5.31401
9 2OZ5 7XY 0.02392 0.41718 6.28019
10 3GN8 DEX 0.025 0.40546 6.28019
11 4DM8 REA 0.03322 0.40063 6.28019
12 4BJ8 BTN 0.01065 0.41333 6.34921
13 5L7G 6QE 0.0248 0.40722 7.24638
14 3SVJ 4LI 0.02328 0.40813 7.38916
15 1LN1 DLP 0.004013 0.46208 7.72947
16 1PZL MYR 0.009897 0.4089 9.17874
17 1YNH SUO 0.03617 0.40434 9.43396
18 1C7O PPG 0.0171 0.41276 9.66184
19 4P6X HCY 0.0376 0.40427 10.1449
20 4QOM PYG 0.02403 0.40482 10.3774
21 2BMB PMM 0.01547 0.40461 11.1111
22 4TXJ THM 0.01837 0.41776 12.7358
23 5MZY 8EZ 0.02152 0.41706 12.7358
24 1NRL SRL 0.006461 0.43886 14.6226
25 1M13 HYF 0.02504 0.41736 14.6226
26 1DTL BEP 0.01693 0.4026 15.528
27 1UVC STE 0.04045 0.40163 16.4835
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