Structure of PDB 4ob1 Chain A Binding Site BS02

Receptor Information

>4ob1 Chain A (length=203) Species: 1848 (Pseudonocardia thermophila)

TENILRKSDEEIQKEITARVKALESMLIEQGILTTSMIDRMAEIYENEVG
PHLGAKVVVKAWTDPEFKKRLLADGTEACKELGIGGLQGEDMMWVENTDE
VHHVVVCTLCSCYPWPVLGLPPNWFKEPQYRSRVVREPRQLLKEEFGFEV
PPSKEIKVWDSSSEMRFVVLPQRPAGTDGWSEEELATLVTRESMIGVEPA
KAV

Ligand information

• Ligand ID: BUB
• InChI: InChI=1S/C4H11BO2/c1-2-3-4-5(6)7/h6-7H,2-4H2,1H3
• InChIKey: QPKFVRWIISEVCW-UHFFFAOYSA-N
• SMILES:
  ACDLabs 12.01: OB(O)CCCC
  OpenEye OEToolkits 1.7.6: B(CCCC)(O)O
  CACTVS 3.385: CCCCB(O)O
• Formula: C4 H11 B O2
• Name: 1-BUTANE BORONIC ACID
• ChEMBL: CHEMBL31962
• DrugBank: DB02664
• ZINC: ZINC000169743048
• PDB chain: 4ob1 Chain A Residue 302

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4ob1 The active site sulfenic acid ligand in nitrile hydratases can function as a nucleophile.
• Resolution: 1.631 Å
• Binding residue (original residue number in PDB): A111 S112 C113 W116
• Binding residue (residue number reindexed from 1): A110 S111 C112 W115
• Annotation score: 1
• Binding affinity: PDBbind-CN: -logKd/Ki=6.30,Ki=0.5uM

Enzymatic activity

• Catalytic site (original residue number in PDB): C108 C111 S112 C113
• Catalytic site (residue number reindexed from 1): C107 C110 S111 C112
• Enzyme Commision number: 4.2.1.84: nitrile hydratase.

Gene Ontology

Molecular Function

• GO:0003824 catalytic activity
• GO:0005515 protein binding
• GO:0016829 lyase activity
• GO:0018822 nitrile hydratase activity
• GO:0046872 metal ion binding
• GO:0046914 transition metal ion binding
• GO:0050897 cobalt ion binding
• GO:0080109 indole-3-acetonitrile nitrile hydratase activity

Biological Process

• GO:0050899 nitrile catabolic process

Cellular Component

• GO:0005575 cellular_component

External links

• PDB: RCSB:4ob1, PDBe:4ob1, PDBj:4ob1
• PDBsum: 4ob1
• PubMed: 24383915
• UniProt: Q7SID2|NHAA_PSETH Cobalt-containing nitrile hydratase subunit alpha