Structure of PDB 2qdy Chain B Binding Site BS01

Receptor Information

>2qdy Chain B (length=211) Species: 1833 (Rhodococcus erythropolis)

MDGVHDLAGVQGFGKVPHTVNADIGPTFHAEWEHLPYSLMFAGVAELGAF
SVDEVRYVVERMEPRHYMMTPYYERYVIGVATLMVEKGILTQDELESLAG
GPFPLSRPSESEGRPAPVETTTFEVGQRVRVRDEYVPGHIRMPAYCRGRV
GTISHRTTEKWPFPDAIGHGRNDAGEEPTYHVKFAAEELFGSDTDGGSVV
VDLFEGYLEPA

Ligand information

• Ligand ID: IBN
• InChI: InChI=1S/C4H11N/c1-4(2)3-5/h4H,3,5H2,1-2H3
• InChIKey: KDSNLYIMUZNERS-UHFFFAOYSA-N
• SMILES:
  ACDLabs 10.04: NCC(C)C
  CACTVS 3.341
  OpenEye OEToolkits 1.5.0: CC(C)CN
• Formula: C4 H11 N
• Name: 2-METHYLPROPAN-1-AMINE;
  ISOBUTYRONITRILE
• ZINC: ZINC000004658586
• PDB chain: 2qdy Chain B Residue 1000

Receptor-Ligand Complex Structure

Structure summary

• PDB: 2qdy High resolution X-ray molecular structure of the nitrile hydratase from Rhodococcus erythropolis AJ270 reveals posttranslational oxidation of two cysteines into sulfinic acids and a novel biocatalytic nitrile hydration mechanism
• Resolution: 1.3 Å
• Binding residue (original residue number in PDB): Y37 M40 Y72 Y76
• Binding residue (residue number reindexed from 1): Y37 M40 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:2qdy, PDBe:2qdy, PDBj:2qdy
• PDBsum: 2qdy
• PubMed: 17716629
• UniProt: P13449|NHAB_RHOER Nitrile hydratase subunit beta (Gene Name=nthB)