Structure of PDB 8i6n Chain A Binding Site BS01

Receptor Information

>8i6n Chain A (length=202) Species: 1848 (Pseudonocardia thermophila)

ENITRKSDEEIQKEITARVKALESMLIEQGILTTSMIDRMAEIYENEVGP
HLGAKVVVKAWTDPEFKKRLLADGTEACKELGIGGLQGEDMMWVENTDEV
HHVVVCTLCSCYPWPVLGLPPNWFKEPQYRSRVVREPRQLLKEEFGFEVP
PSKEIKVWDSSSEMRFVVLPQRPAGTDGWSEEELATLVTRESMIGVEPAK
AV

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: 8i6n Chain A Residue 301

Receptor-Ligand Complex Structure

Structure summary

• PDB: 8i6n Crystal structure of Co-type nitrile hydratase mutant L6T from Pseudomonas thermophila at 2.2 Angstroms resolution.
• Resolution: 2.2 Å
• Binding residue (original residue number in PDB): C108 A111 S112 C113
• Binding residue (residue number reindexed from 1): C106 A109 S110 C111
• Annotation score: 1

Enzymatic activity

• 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:8i6n, PDBe:8i6n, PDBj:8i6n
• PDBsum: 8i6n
• UniProt: Q7SID2|NHAA_PSETH Cobalt-containing nitrile hydratase subunit alpha