Structure of PDB 9cgl Chain A Binding Site BS01

Receptor Information

>9cgl 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

A1AWE

InChI

InChI=1S/C12H13NO6S/c1-8(20-3-2-17-6-14)9-4-11-12(19-7-18-11)5-10(9)13(15)16/h4-6,8H,2-3,7H2,1H3/t8-/m1/s1

InChIKey

OAPSBASJSSKBSD-MRVPVSSYSA-N

SMILES

Software	SMILES
OpenEye OEToolkits 2.0.7	CC(c1cc2c(cc1[N+](=O)[O-])OCO2)SCCOC=O
OpenEye OEToolkits 2.0.7	C[C@H](c1cc2c(cc1[N+](=O)[O-])OCO2)SCCOC=O
CACTVS 3.385	C[CH](SCCOC=O)c1cc2OCOc2cc1[N+]([O-])=O
CACTVS 3.385	C[C@@H](SCCOC=O)c1cc2OCOc2cc1[N+]([O-])=O
ACDLabs 12.01	CC(SCCOC=O)c1cc2OCOc2cc1[N+]([O-])=O

Formula

C12 H13 N O6 S

Name

2-{[(1R)-1-(6-nitro-2H-1,3-benzodioxol-5-yl)ethyl]sulfanyl}ethyl formate

ChEMBL

DrugBank

ZINC

PDB chain

9cgl 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	9cgl Substrate Trapping in Polyketide Synthase Thioesterase Domains: Structural Basis for Macrolactone Formation
Resolution	3.1 Å
Binding residue (original residue number in PDB)	Y1073 T1125 X1196 G1197 Y1226 H1316
Binding residue (residue number reindexed from 1)	Y17 T67 X134 G135 Y164 H254
Annotation score	1

External links

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

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