Structure of PDB 3a3w Chain A Binding Site BS02

Receptor Information

>3a3w Chain A (length=329) Species: 358 (Agrobacterium tumefaciens)

TGDLINTVRGPIPVSEAGFTLTHEHICASSAGFLRAWPEFFGSRKALVEK
AVRGLRHARAAGVQTIVDVSTFDIGRDVRLLAEVSQAADVHIVAATGLWF
DPPLSMRMRSVEELTQFFLREIQHGIEDTGIRAGIIKVATTGKATPFQEL
VLRAAARASLATGVPVTTHTSASPRGGEQQAAIFESEGLSPSRVCIGHSD
DTDDLSYLTGLAARGYLVGLDRMPYSATGLEGNASALALFSTRSWQTRAL
LIKALIDRGYKDRILVSHDWLFGFSSYVTNIMDVMDRINPDGMAFVPLRV
IPFLREKGVPPETLAGVTVANPARFLSPT

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: 3a3w Chain A Residue 801

Receptor-Ligand Complex Structure

Structure summary

• PDB: 3a3w Conformational sampling, catalysis, and evolution of the bacterial phosphotriesterase
• Resolution: 1.85 Å
• Binding residue (original residue number in PDB): K169 H201 H230
• Binding residue (residue number reindexed from 1): K137 H169 H198
• Annotation score: 1

Enzymatic activity

• Catalytic site (original residue number in PDB): H55 H57 K169 H201 H230 D233 R254 D301
• Catalytic site (residue number reindexed from 1): H23 H25 K137 H169 H198 D201 R222 D269
• 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:3a3w, PDBe:3a3w, PDBj:3a3w
• PDBsum: 3a3w
• PubMed: 19966226
• UniProt: Q93LD7