Structure of PDB 2r1p Chain A Binding Site BS02

Receptor Information

>2r1p Chain A (length=328) Species: 358 (Agrobacterium tumefaciens)

GDLINTVRGPIPVSEAGFTLTHEHICGSSAGFLRAWPEFFGSRKALAEKA
VRGLRHARAAGVQTIVDVSTFDIGRDVRLLAEVSRAADVHIVAATGLWFD
PPLSMRMRSVEELTQFFLREIQHGIEDTGIRAGIIKVATTGKATPFQELV
LRAAARASLATGVPVTTHTSASQRDGEQQAAIFESEGLSPSRVCIGHSDD
TDDLSYLTGLAARGYLVGLDRMPYSAIGLEGNASALALFGTRSWQTRALL
IKALIDRGYKDRILVSHDWLFGFSSYVTNIMDVMDRINPDGMAFVPLRVI
PFLREKGVPPETLAGVTVANPARFLSPT

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: 2r1p Chain A Residue 801

Receptor-Ligand Complex Structure

Structure summary

• PDB: 2r1p In crystallo capture of a Michaelis complex and product-binding modes of a bacterial phosphotriesterase
• Resolution: 1.8 Å
• Binding residue (original residue number in PDB): K169 H201 H230
• Binding residue (residue number reindexed from 1): K136 H168 H197
• 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): H22 H24 K136 H168 H197 D200 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:2r1p, PDBe:2r1p, PDBj:2r1p
• PDBsum: 2r1p
• PubMed: 18082180
• UniProt: Q93LD7