Structure of PDB 4amp Chain A Binding Site BS01

Receptor Information

>4amp Chain A (length=372) Species: 47854 (Micromonospora chersina)

PDHELVVCGAPDAAALTGLLTRVRAAATALSRPELTDLAAGLAAAHRGDV
PARFAAAVRDADGLVAALDRALGHLAEGGRRLLDAGRGLFLVVGGPLRVG
LLFPGQAAPVHPVDTAVAQPAIIADSLAGIRWLDRLGARPVGALGHSLGE
LAALSWAGALDADDTLALARARGEAMSAATEAPSGMLSLRADLAAARELA
AGTGAVVAVDNGERHVVVAGTRPELDRVAEAARHAGIEATPLAVSHAFHS
PLMAPAAEALRRAAGRLPWRRPERPVASTVTGAWWADEDPVEVLVRQLTG
PVRFREALGLLDADLLVEVGPGRMLSALAEAAGRTAVSLDAGAASAAGMA
AGTAALFAAGAVDDATPFFAGR

Ligand information

• Ligand ID: MLI
• InChI: InChI=1S/C3H4O4/c4-2(5)1-3(6)7/h1H2,(H,4,5)(H,6,7)/p-2
• InChIKey: OFOBLEOULBTSOW-UHFFFAOYSA-L
• SMILES:
  ACDLabs 10.04
  CACTVS 3.341: [O-]C(=O)CC([O-])=O
  OpenEye OEToolkits 1.5.0: C(C(=O)[O-])C(=O)[O-]
• Formula: C3 H2 O4
• Name: MALONATE ION
• DrugBank: DB02201
• PDB chain: 4amp Chain A Residue 1878

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4amp Crystal Structure of the Acyltransferase Domain of the Iterative Polyketide Synthase in Enediyne Biosynthesis.
• Resolution: 1.65 Å
• Binding residue (original residue number in PDB): G580 Q581 S651 L652 R676 M680
• Binding residue (residue number reindexed from 1): G105 Q106 S147 L148 R172 M176
• Annotation score: 3

Enzymatic activity

• Catalytic site (original residue number in PDB): Q581 S651 L652 R676 H753 Q801
• Catalytic site (residue number reindexed from 1): Q106 S147 L148 R172 H249 Q297

Gene Ontology

Molecular Function

• GO:0016740 transferase activity

External links

• PDB: RCSB:4amp, PDBe:4amp, PDBj:4amp
• PDBsum: 4amp
• PubMed: 22589546
• UniProt: Q84HI8