Structure of PDB 1nzy Chain B Binding Site BS02

Receptor Information

>1nzy Chain B (length=269) Species: 72586 (Pseudomonas sp. CBS3)

MYEAIGHRVEDGVAEITIKLPRHRNALSVKAMQEVTDALNRAEEDDSVGA
VMITGAEDAFCAGFYLREIPLDKGVAGVRDHFRIAALWWHQMIHKIIRVK
RPVLAAINGVAAGGGLGISLASDMAICADSAKFVCAWHTIGIGNDTATSY
SLARIVGMRRAMELMLTDRTLYPEEAKDWGLVSRVYPKDEFREVAWKVAR
ELAAAPTHLQVMAKERFHAGWMQPVEECTEFEIQNVIASVTHPHFMPCLT
RFLDGHRADRPQVELPAGV

Ligand information

• Ligand ID: CA
• InChI: InChI=1S/Ca/q+2
• InChIKey: BHPQYMZQTOCNFJ-UHFFFAOYSA-N
• SMILES:
  CACTVS 3.341: [Ca++]
  ACDLabs 10.04
  OpenEye OEToolkits 1.5.0: [Ca+2]
• Formula: Ca
• Name: CALCIUM ION
• DrugBank: DB14577
• PDB chain: 1nzy Chain B Residue 271

Receptor-Ligand Complex Structure

Structure summary

• PDB: 1nzy Structure of 4-chlorobenzoyl coenzyme A dehalogenase determined to 1.8 A resolution: an enzyme catalyst generated via adaptive mutation.
• Resolution: 1.8 Å
• Binding residue (original residue number in PDB): G49 L202 A203 A205 T207 Q210
• Binding residue (residue number reindexed from 1): G49 L202 A203 A205 T207 Q210
• Annotation score: 1

Enzymatic activity

• Catalytic site (original residue number in PDB): C61 F64 I69 A86 H90 G114 G117 A136 W137 I142 N144 D145 E230
• Catalytic site (residue number reindexed from 1): C61 F64 I69 A86 H90 G114 G117 A136 W137 I142 N144 D145 E230
• Enzyme Commision number: 3.8.1.7: 4-chlorobenzoyl-CoA dehalogenase.

Gene Ontology

Molecular Function

• GO:0003824 catalytic activity
• GO:0016787 hydrolase activity
• GO:0018787 4-chlorobenzoyl-CoA dehalogenase activity

Biological Process

• GO:0015936 coenzyme A metabolic process

External links

• PDB: RCSB:1nzy, PDBe:1nzy, PDBj:1nzy
• PDBsum: 1nzy
• PubMed: 8679561
• UniProt: A5JTM5|CBADH_PSEUC 4-chlorobenzoyl coenzyme A dehalogenase