Structure of PDB 4gxq Chain B Binding Site BS02

Receptor Information

>4gxq Chain B (length=506) Species: 258594,266265

MNANLFARLFDKLDDPHKLAIETAAGDKISYAELVARAGRVANVLVARGL
QVGDRVAAQTEKSVEALVLYLATVRAGGVYLPLNTAYTLHELDYFITDAE
PKIVVCDPSKRDGIAAIAAKVGATVETLGPDGRGSLTDAAAGASEAFATI
DRGADDLAAILYTSGTTGRSKGAMLSHDNLASNSLTLVDYWRFTPDDVLI
HALPIYHTHGLFVASNVTLFARGSMIFLPKFDPDKILDLMARATVLMGVP
TFYTRLLQSPRLTKETTGHMRLFISGSAPLLADTHREWSAKTGHAVLERY
GMTETNMNTSNPYDGDRVPGAVGPALPGVSARVTDPETGKELPRGDIGMI
EVKGPNVFKGYWRMPEKTKSEFRDDGFFITGDLGKIDERGYVHILGRGKD
LVITGGFNVYPKEIESEIDAMPGVVESAVIGVPHADFGEGVTAFVVLKRE
FAPSEILAEELKAFVKDRLAKFKMPKKVIFVDDLPRNTMGAVQKNVLRET
YKDIYK

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: 4gxq Chain B Residue 603

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4gxq 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 S277 R299 G301
• Binding residue (residue number reindexed from 1): H207 S277 R299 G301
• Annotation score: 1

Enzymatic activity

• Catalytic site (original residue number in PDB): T163 N183 H207 T303 E304 I403 N408 A491
• Catalytic site (residue number reindexed from 1): T163 N183 H207 T303 E304 I403 N408 A491
• Enzyme Commision number: 6.2.1.-
  6.2.1.25: benzoate--CoA ligase.

External links

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