Structure of PDB 4gxr Chain A Binding Site BS02

Receptor Information

>4gxr Chain A (length=503) Species: 258594,266265

MNANLFARLFDKLDDPHKLAIETAAGDKISYAELVARAGRVANVLVARGL
QVGDRVAAQTEKSVEALVLYLATVRAGGVYLPLNTAYTLHELDYFITDAE
PKIVVCDPSKRDGIAAIAAKVGATVETLGPDGRGSLTDAAAGASEAFATI
DRGADDLAAILYTSGTTGRSKGAMLSHDNLASNSLTLVDYWRFTPDDVLI
HALPIYHTHGLFVASNVTLFARGSMIFLPKFDPDKILDLMARATVLMGVP
TFYTRLLQSPRLTKETTGHMRLFISGSAPLLADTHREWSAKTGHAVLERY
GMTETNMNTSNPYDGDRVPGAVGPALPGVSARVTDPETGKELPRGDIGMI
EVKGPNVFKGYWRMPEKTKSEFRDDGFFITGDLGKIDERGYVHILGRGKD
LVITGGFNVYPKEIESEIDAMPGVVESAVIGVPHADFGEGVTAFVVLKRE
FAPSEAQVLHGLDGQLAKFKMPKKVIFVDDLPRNTMGAVQKNVLRETYKD
IYK

Ligand information

• Ligand ID: CO3
• InChI: InChI=1S/CH2O3/c2-1(3)4/h(H2,2,3,4)/p-2
• InChIKey: BVKZGUZCCUSVTD-UHFFFAOYSA-L
• SMILES:
  OpenEye OEToolkits 1.5.0: C(=O)([O-])[O-]
  ACDLabs 10.04
  CACTVS 3.341: [O-]C([O-])=O
• Formula: C O3
• Name: CARBONATE ION
• DrugBank: DB14531
• PDB chain: 4gxr Chain A Residue 608

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4gxr Structural Insights into the Substrate Specificity of the Rhodopseudomonas palustris Protein Acetyltransferase RpPat: IDENTIFICATION OF A LOOP CRITICAL FOR RECOGNITION BY RpPat.
• Resolution: 2.0 Å
• Binding residue (original residue number in PDB): H207 H209 S277 R299 M307
• Binding residue (residue number reindexed from 1): H207 H209 S277 R299 M307
• Annotation score: 1

Enzymatic activity

• Catalytic site (original residue number in PDB): T163 N183 H207 T303 E304 I403 N408 A488
• Catalytic site (residue number reindexed from 1): T163 N183 H207 T303 E304 I403 N408 A488
• Enzyme Commision number: 6.2.1.-
  6.2.1.25: benzoate--CoA ligase.

External links

• PDB: RCSB:4gxr, PDBe:4gxr, PDBj:4gxr
• PDBsum: 4gxr
• PubMed: 23076154
• UniProt: Q13WK3;
  Q6ND88