Structure of PDB 2r1m Chain A Binding Site BS01

Receptor Information

>2r1m Chain A (length=328) Species: 358 (Agrobacterium tumefaciens)

GDLINTVRGPIPVSEAGFTLTHEHICGSSAGFLRAWPEFFGSRKALAEKA
VRGLRHARAAGVQTIVDVSTFDIGRDVRLLAEVSRAADVHIVAATGLWFD
PPLSMRMRSVEELTQFFLREIQHGIEDTGIRAGIIKVATTGKATPFQELV
LKAAARASLATGVPVTTHTSASQRDGEQQAAIFESEGLSPSRVCIGHSDD
TDDLSYLTGLAARGYLVGLDRMPYSAIGLEGDASALALFGTRSWQTRALL
IKALIDRGYKDRILVSHDWLFGFSSYVTNIMDVMDRINPDGMAFVPLRVI
PFLREKGVPPETLAGVTVANPARFLSPT

Ligand information

• Ligand ID: FE2
• InChI: InChI=1S/Fe/q+2
• InChIKey: CWYNVVGOOAEACU-UHFFFAOYSA-N
• SMILES:
  ACDLabs 10.04
  OpenEye OEToolkits 1.5.0: [Fe+2]
  CACTVS 3.341: [Fe++]
• Formula: Fe
• Name: FE (II) ION
• DrugBank: DB14510
• PDB chain: 2r1m Chain A Residue 800

Receptor-Ligand Complex Structure

Structure summary

• PDB: 2r1m In crystallo capture of a Michaelis complex and product-binding modes of a bacterial phosphotriesterase
• Resolution: 2.5 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 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:2r1m, PDBe:2r1m, PDBj:2r1m
• PDBsum: 2r1m
• PubMed: 18082180
• UniProt: Q93LD7