Structure of PDB 1ugr Chain A Binding Site BS01

Receptor Information

>1ugr Chain A (length=203) Species: 1848 (Pseudonocardia thermophila)

TENILRKSDEEIQKEITARVKALESMLIEQGILTTSMIDRMAEIYENEVG
PHLGAKVVVKAWTDPEFKKRLLADGTEACKELGIGGLQGEDMMWVENTDE
VHHVVVCSLCSCYPWPVLGLPPNWFKEPQYRSRVVREPRQLLKEEFGFEV
PPSKEIKVWDSSSEMRFVVLPQRPAGTDGWSEEELATLVTRESMIGVEPA
KAV

Ligand information

• Ligand ID: CO
• InChI: InChI=1S/Co/q+2
• InChIKey: XLJKHNWPARRRJB-UHFFFAOYSA-N
• SMILES:
  ACDLabs 10.04
  OpenEye OEToolkits 1.5.0: [Co+2]
  CACTVS 3.341: [Co++]
• Formula: Co
• Name: COBALT (II) ION
• DrugBank: DB14205
• PDB chain: 1ugr Chain A Residue 301

Receptor-Ligand Complex Structure

Structure summary

• PDB: 1ugr Mutational and structural analysis of cobalt-containing nitrile hydratase on substrate and metal binding
• Resolution: 1.8 Å
• Binding residue (original residue number in PDB): C108 A111 S112 C113
• Binding residue (residue number reindexed from 1): C107 A110 S111 C112
• Annotation score: 1

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:1ugr, PDBe:1ugr, PDBj:1ugr
• PDBsum: 1ugr
• PubMed: 14717710
• UniProt: Q7SID2|NHAA_PSETH Cobalt-containing nitrile hydratase subunit alpha