Structure of PDB 3a8h Chain B Binding Site BS01

Receptor Information

>3a8h Chain B (length=211) Species: 1833 (Rhodococcus erythropolis)

MDGVHDLAGVQGFGKVPHTVNADIGPTFHAEWEHLPYSLMFAGVAELGAF
SVDEVRYVVERMEPRHYMMTPYYERYVIGVATLMVEKGILTQDELESLAG
GPFPLSRPSESEGRPAPVETTTFEVGQRVRVRDEYVPGHIRMPAYCRGRV
GTISHRTTEKWPFPDAIGHGRNDAGEEPTYHVKFAAEELFGSDTDGGSVV
VDLFEGYLEPA

Ligand information

• Ligand ID: TAY
• InChI: InChI=1S/C5H11NO/c1-5(2,3)4(6)7/h1-3H3,(H2,6,7)
• InChIKey: XIPFMBOWZXULIA-UHFFFAOYSA-N
• SMILES:
  OpenEye OEToolkits 1.7.0: CC(C)(C)C(=O)N
  CACTVS 3.352: CC(C)(C)C(N)=O
• Formula: C5 H11 N O
• Name: 2,2-dimethylpropanamide;
  Trimethylacetamide
• ChEMBL: CHEMBL345235
• ZINC: ZINC000000167037
• PDB chain: 3a8h Chain B Residue 300

Receptor-Ligand Complex Structure

Structure summary

• PDB: 3a8h Kinetic and structural studies on roles of the serine ligand and a strictly conserved tyrosine residue in nitrile hydratase
• Resolution: 1.66 Å
• Binding residue (original residue number in PDB): M40 R56 Y72 Y76
• Binding residue (residue number reindexed from 1): M40 R56 Y72 Y76
• Annotation score: 1

Enzymatic activity

• Catalytic site (original residue number in PDB): R56 Y72 Y76
• Catalytic site (residue number reindexed from 1): R56 Y72 Y76
• Enzyme Commision number: 4.2.1.84: nitrile hydratase.

Gene Ontology

Molecular Function

• GO:0016829 lyase activity
• GO:0018822 nitrile hydratase activity
• GO:0046914 transition metal ion binding
• GO:0080109 indole-3-acetonitrile nitrile hydratase activity

External links

• PDB: RCSB:3a8h, PDBe:3a8h, PDBj:3a8h
• PDBsum: 3a8h
• PubMed: 20221653
• UniProt: P13449|NHAB_RHOER Nitrile hydratase subunit beta (Gene Name=nthB)