Structure of PDB 4tv6 Chain A Binding Site BS01

Receptor Information

>4tv6 Chain A (length=225) Species: 426430 (Staphylococcus aureus subsp. aureus str. Newman)

SLKHRLNNGDSVYGIFNSIPDPLMIEVIAASGYDFVVIDTEHVAINDETL
AHLIRAAEAAHIIPIVRVTDIIKVLDMGARGIIVPHVKDRETVEHIVKLS
RYYPQGLRSLHIMVIAMIQDVEGVMAIDDIAQVEGLDMIVEGAADLSQSL
GIPWQTRDDQVTSHVQHIFEVVNAHGKHFCALPREDEDIAKWQAQGVQTF
ILGDDRGKIYRHLSASLATSKQKGD

Ligand information

• Ligand ID: OAA
• InChI: InChI=1S/C4H4O5/c5-2(4(8)9)1-3(6)7/h1H2,(H,6,7)(H,8,9)/p-1
• InChIKey: KHPXUQMNIQBQEV-UHFFFAOYSA-M
• SMILES:
  ACDLabs 10.04: [O-]C(=O)CC(=O)C(=O)O
  OpenEye OEToolkits 1.5.0: C(C(=O)C(=O)O)C(=O)[O-]
  CACTVS 3.341: OC(=O)C(=O)CC([O-])=O
• Formula: C4 H3 O5
• Name: OXALOACETATE ION
• DrugBank: DB02637
• PDB chain: 4tv6 Chain A Residue 301

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4tv6 SbnG, a Citrate Synthase in Staphylococcus aureus: A NEW FOLD ON AN OLD ENZYME.
• Resolution: 2.6 Å
• Binding residue (original residue number in PDB): E46 H47 R72 H96 Q151 D177
• Binding residue (residue number reindexed from 1): E41 H42 R67 H86 Q119 D145
• Annotation score: 4

Enzymatic activity

• Catalytic site (original residue number in PDB): H47 R72 D86 Q151 D177
• Catalytic site (residue number reindexed from 1): H42 R67 D76 Q119 D145

Gene Ontology

Molecular Function

• GO:0003824 catalytic activity
• GO:0016829 lyase activity
• GO:0016832 aldehyde-lyase activity
• GO:0046872 metal ion binding

Cellular Component

• GO:0005737 cytoplasm

External links

• PDB: RCSB:4tv6, PDBe:4tv6, PDBj:4tv6
• PDBsum: 4tv6
• PubMed: 25336653
• UniProt: A0A0H3K9Z0