Structure of PDB 1nzy Chain B Binding Site BS03

Receptor Information

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

MYEAIGHRVEDGVAEITIKLPRHRNALSVKAMQEVTDALNRAEEDDSVGA
VMITGAEDAFCAGFYLREIPLDKGVAGVRDHFRIAALWWHQMIHKIIRVK
RPVLAAINGVAAGGGLGISLASDMAICADSAKFVCAWHTIGIGNDTATSY
SLARIVGMRRAMELMLTDRTLYPEEAKDWGLVSRVYPKDEFREVAWKVAR
ELAAAPTHLQVMAKERFHAGWMQPVEECTEFEIQNVIASVTHPHFMPCLT
RFLDGHRADRPQVELPAGV

Ligand information

• Ligand ID: PO4
• InChI: InChI=1S/H3O4P/c1-5(2,3)4/h(H3,1,2,3,4)/p-3
• InChIKey: NBIIXXVUZAFLBC-UHFFFAOYSA-K
• SMILES:
  CACTVS 3.341: [O-][P]([O-])([O-])=O
  ACDLabs 10.04: [O-]P([O-])([O-])=O
  OpenEye OEToolkits 1.5.0: [O-]P(=O)([O-])[O-]
• Formula: O4 P
• Name: PHOSPHATE ION
• DrugBank: DB14523
• PDB chain: 1nzy Chain B Residue 902

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): E57 N108 K188 R192
• Binding residue (residue number reindexed from 1): E57 N108 K188 R192
• 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