Structure of PDB 4np7 Chain A Binding Site BS02

Receptor Information

>4np7 Chain A (length=329) Species: 358 (Agrobacterium tumefaciens)

TGDLINTVRGPIPVSEAGFTLTHEHICGSSAGFLRAWPEFFGSRKALAEK
AVRGLRHARAAGVQTIVDVSTFDIGRDVRLLAEVSRAADVHIVAATGLWF
DPPLSMRMRSVEELTQFFLREIQHGIEDTGIRAGIIKVATTGKATPFQEL
VLKAAARASLATGVPVTTHTSASQRDGEQQAAIFESEGLSPSRVCIGHSD
DTDDLSYLTGLAARGYLVGLDRMPYSAIGLEGDASALALFGTRSWQTRAL
LIKALIDRGYKDRILVSHDWLFGFSLAVTNIMDVMDRINPDGMAFVPLRV
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: 4np7 Chain A Residue 402

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4np7 A 5000-fold increase in the specificity of a bacterial phosphotriesterase for malathion through combinatorial active site mutagenesis
• Resolution: 1.99 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:4np7, PDBe:4np7, PDBj:4np7
• PDBsum: 4np7
• PubMed: 24721933
• UniProt: Q93LD7