Structure of PDB 4jao Chain C Binding Site BS01

Receptor Information
>4jao Chain C (length=352) Species: 1773 (Mycobacterium tuberculosis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SVIAGVFGALPPHRYSQSEITDSFVEFPGLKEHEEIIRRLHAAAKVNGRH
LVLPLQQYPSLTDFGDANEIFIEKAVDLGVEALLGALDDANLRPSDIDMI
ATATVTGVAVPSLDARIAGRLGLRPDVRRMPLFGLGCVAGAAGVARLRDY
LRGAPDDVAVLVSVELCSLTYPAVKPTVSSLVGTALFGDGAAAVVAVGDR
RAEQVRAGGPDILDSRSSLYPDSLHIMGWDVGSHGLRLRLSPDLTNLIER
YLANDVTTFLDAHRLTKDDIGAWVSHPGGPKVIDAVATSLALPPEALELT
WRSLGEIGNLSSASILHILRDTIEKRPPSGSAGLMLAMGPGFCTELVLLR
WR
Ligand information
Ligand IDJAO
InChIInChI=1S/C18H38O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18(2)17-19/h18-19H,3-17H2,1-2H3/t18-/m0/s1
InChIKeyDMNPDGLMNXDSPT-SFHVURJKSA-N
SMILES
SoftwareSMILES
CACTVS 3.370
OpenEye OEToolkits 1.7.6		CCCCCCCCCCCCCCC[C@H](C)CO
CACTVS 3.370CCCCCCCCCCCCCCC[CH](C)CO
OpenEye OEToolkits 1.7.6CCCCCCCCCCCCCCCC(C)CO
ACDLabs 12.01OCC(CCCCCCCCCCCCCCC)C
FormulaC18 H38 O
Name(2S)-2-methylheptadecan-1-ol
ChEMBL
DrugBank
ZINC
PDB chain4jao Chain C Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4jao Crystal structure of Mycobacterium tuberculosis polyketide synthase 11 (PKS11) reveals intermediates in the synthesis of methyl-branched alkylpyrones.
Resolution2.05 Å
Binding residue
(original residue number in PDB)		C138 C168 F188 W230 S312
Binding residue
(residue number reindexed from 1)		C137 C167 F187 W229 S311
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) C138 F188 H277 N310
Catalytic site (residue number reindexed from 1) C137 F187 H276 N309
Enzyme Commision number 2.3.1.-
Gene Ontology
Molecular Function
GO:0016746 acyltransferase activity
GO:0016747 acyltransferase activity, transferring groups other than amino-acyl groups
Biological Process
GO:0006631 fatty acid metabolic process
GO:0006633 fatty acid biosynthetic process
GO:0008610 lipid biosynthetic process
GO:0009058 biosynthetic process
GO:0009715 chalcone biosynthetic process
GO:0030639 polyketide biosynthetic process
GO:0071770 DIM/DIP cell wall layer assembly
Cellular Component
GO:0034081 polyketide synthase complex

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:4jao, PDBe:4jao, PDBj:4jao
PDBsum4jao
PubMed23615910
UniProtP9WPF3|PKS11_MYCTU Methyl-branched alkylpyrone synthesis polyketide synthase-like Pks11 (Gene Name=pks11)

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