Structure of PDB 4pbe Chain A Binding Site BS01

Receptor Information

>4pbe Chain A (length=331) Species: 293 (Brevundimonas diminuta)

GDRINTVRGPIAISEVGFTLTHEHICGSSAGFLRAWPEFFGSREALVEKA
VRGLRRARAAGVRTIVDVTTFDLGRDVRLLAEVSRAADVHIVAATGMWLD
PSLTIRMRSVVELTQFFLREIQYGIEDTGIRAGIIKVATTGKMTPFHELV
LRAAARASLATGVPVITHTEGSQRGGEQQAAIFESEGLSPSRVCIGHSDE
TDDLSYLTALAARGYLIGLDRIPHSAIGLEDNASATALMGSRSWQTRALL
IKALIDQGYKKQILVSNDWLFGISCYVTNFMDVMDSVNPDGMAFIPLRVI
PFLREKGTPQETLAGITVTNPARFLSPTLRA

Ligand information

• Ligand ID: ZN
• InChI: InChI=1S/Zn/q+2
• InChIKey: PTFCDOFLOPIGGS-UHFFFAOYSA-N
• SMILES:
  CACTVS 3.341: [Zn++]
  ACDLabs 10.04
  OpenEye OEToolkits 1.5.0: [Zn+2]
• Formula: Zn
• Name: ZINC ION
• ChEMBL: CHEMBL1236970
• DrugBank: DB14532
• PDB chain: 4pbe Chain A Residue 2401

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4pbe The role of protein dynamics in the evolution of new enzyme function.
• Resolution: 1.51 Å
• Binding residue (original residue number in PDB): H55 H57 K169 D301
• Binding residue (residue number reindexed from 1): H22 H24 K136 D268
• Annotation score: 1

Enzymatic activity

• Catalytic site (original residue number in PDB): H55 H57 K169 H201 H230 E233 R254 D301
• Catalytic site (residue number reindexed from 1): H22 H24 K136 H168 H197 E200 R221 D268
• Enzyme Commision number: 3.1.8.1: aryldialkylphosphatase.

Gene Ontology

Molecular Function

• GO:0008270 zinc ion binding
• GO:0016788 hydrolase activity, acting on ester bonds
• GO:0046872 metal ion binding

Biological Process

• GO:0009056 catabolic process

External links

• PDB: RCSB:4pbe, PDBe:4pbe, PDBj:4pbe
• PDBsum: 4pbe
• PubMed: 27618189
• UniProt: A0A060GPP4