Structure of PDB 9cgn Chain A Binding Site BS01

Receptor Information

>9cgn Chain A (length=277) Species: 54571 (Streptomyces venezuelae) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

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

Software	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

ChEMBL

DrugBank

ZINC

PDB chain

9cgn Chain A Residue 1401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

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Structure summary

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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)	Y1073 L1077 T1125 A1126 X1196 G1197 I1234 L1241 A1265
Binding residue (residue number reindexed from 1)	Y17 L21 T67 A68 X134 G135 I172 L179 A203
Annotation score	1

External links

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

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