Structure of PDB 2h7y Chain A Binding Site BS02

Receptor Information

>2h7y Chain A (length=280) Species: 54571 (Streptomyces venezuelae)

AGMFRALFRQAVEDDRYGEFLDVLAEASAFRPQFASPEACSERLDPVLLA
GGPTDAEGRAVLVGCTGTAANGGPHEFLRLSTSFQEERDFLAVPLPGYGT
GGTALLPADLDTALDAQARAILRAAGDAPVVLLGHSGGALLAHELAFRLE
RAHGAPPAGIVLVDPYPPGHQEPIEVWSRQLGEGLFAGELEPMSDARLLA
MGRYARFLAGPRPGRSSAPVLLVRASEPLGDWQEERGDWRAHWDLPHTVA
DVPGDHFTMMRDHAPAVAEAVLSWLDAIEG

Ligand information

• Ligand ID: PSK
• InChI: InChI=1S/C7H15O4P/c1-3-6(8)5(2)7(9)4-12(10)11/h5-6,8,12H,3-4H2,1-2H3,(H,10,11)/t5-,6+/m1/s1
• InChIKey: UXHVQAJQXZWLAW-RITPCOANSA-N
• SMILES:
  OpenEye OEToolkits 1.5.0: CC[C@@H]([C@@H](C)C(=O)C[P@@H](=O)O)O
  ACDLabs 10.04: O=C(C(C(O)CC)C)CP(=O)O
  OpenEye OEToolkits 1.5.0: CCC(C(C)C(=O)CP(=O)O)O
  CACTVS 3.341: CC[CH](O)[CH](C)C(=O)C[PH](O)=O
  CACTVS 3.341: CC[C@H](O)[C@@H](C)C(=O)C[P@H](O)=O
• Formula: C7 H15 O4 P
• Name: [(3R,4S)-4-HYDROXY-3-METHYL-2-OXOHEXYL]PHOSPHONIC ACID
• DrugBank: DB08431
• ZINC: ZINC000053683157
• PDB chain: 2h7y Chain A Residue 548

Receptor-Ligand Complex Structure

Structure summary

• PDB: 2h7y Structural and Mechanistic Insights of Polyketide Macrolactonization from Polyketide-based Affinity Labels
• Resolution: 2.1 Å
• Binding residue (original residue number in PDB): S148 G149 H268
• Binding residue (residue number reindexed from 1): S136 G137 H256
• Annotation score: 1

Enzymatic activity

• Catalytic site (original residue number in PDB): S148 G149 D176 H268
• Catalytic site (residue number reindexed from 1): S136 G137 D164 H256
• Enzyme Commision number: 2.3.1.239: 10-deoxymethynolide syntase.
  2.3.1.240: narbonolide synthase.

Gene Ontology

Biological Process

• GO:0009058 biosynthetic process

External links

• PDB: RCSB:2h7y, PDBe:2h7y, PDBj:2h7y
• PDBsum: 2h7y
• PubMed: 16969373
• UniProt: Q9ZGI2|PIKA4_STRVZ Narbonolide/10-deoxymethynolide synthase PikA4, module 6 (Gene Name=pikAIV)