Structure of PDB 9cgn Chain B Binding Site BS01

Receptor Information

>9cgn Chain B (length=277) Species: 54571 (Streptomyces venezuelae)

AGMFRALFRQAVEDDRYGEFLDVLAEASAFRPQFASPEACSERLDPVLLA
GGPTDEGRAVLVGCTGTAANGGPHEFLRLSTSFQEERDFLAVPLPGYGTG
TALLPADLDTALDAQARAILRAAGDAPVVLLGHAGGALLAHELAFRLERA
HGAPPAGIVLVDPYPPGHQEPIEVWSRQLGEGLFAGELEPMSDARLLAMG
RYARFLAGPRPGRSSAPVLLVRASEPLGDWQEERGDWRAHWDLPHTVADV
PGDHFTMMRDHAPAVAEAVLSWLDAIE

Ligand information

• Ligand ID: A1AWF
• InChI: InChI=1S/C20H36O5/c1-7-17(22)12(2)8-9-18(23)13(3)10-14(4)19(24)16(6)20(25)15(5)11-21/h11-17,19,22,24H,7-10H2,1-6H3/t12-,13-,14+,15+,16-,17-,19+/m1/s1
• InChIKey: LWRZYDNPGZEYIZ-AEUCKGDRSA-N
• SMILES:
  CACTVS 3.385: CC[CH](O)[CH](C)CCC(=O)[CH](C)C[CH](C)[CH](O)[CH](C)C(=O)[CH](C)C=O
  OpenEye OEToolkits 2.0.7: CCC(C(C)CCC(=O)C(C)CC(C)C(C(C)C(=O)C(C)C=O)O)O
  ACDLabs 12.01: CC(CC(C)C(=O)CCC(C)C(O)CC)C(O)C(C)C(=O)C(C)C=O
  OpenEye OEToolkits 2.0.7: CC[C@H]([C@H](C)CCC(=O)[C@H](C)C[C@H](C)[C@@H]([C@@H](C)C(=O)[C@@H](C)C=O)O)O
  CACTVS 3.385: CC[C@@H](O)[C@H](C)CCC(=O)[C@H](C)C[C@H](C)[C@H](O)[C@@H](C)C(=O)[C@@H](C)C=O
• Formula: C20 H36 O5
• Name: (2S,4R,5S,6S,8R,12R,13R)-5,13-dihydroxy-2,4,6,8,12-pentamethyl-3,9-dioxopentadecanal
• PDB chain: 9cgn Chain B Residue 1401

Receptor-Ligand Complex Structure

Structure summary

• PDB: 9cgn Substrate Trapping in Polyketide Synthase Thioesterase Domains: Structural Basis for Macrolactone Formation
• Resolution: 2.8 Å
• Binding residue (original residue number in PDB): L1077 T1125 X1196 G1197 I1234 L1241 L1245 F1317
• Binding residue (residue number reindexed from 1): L21 T67 X134 G135 I172 L179 L183 F255
• Annotation score: 1

External links

• PDB: RCSB:9cgn, PDBe:9cgn, PDBj:9cgn
• PDBsum: 9cgn
• UniProt: Q9ZGI2|PIKA4_STRVZ Narbonolide/10-deoxymethynolide synthase PikA4, module 6 (Gene Name=pikAIV)