Structure of PDB 4jap Chain A Binding Site BS01

Receptor Information
>4jap Chain A (length=353) Species: 1773 (Mycobacterium tuberculosis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MSVIAGVFGALPPHRYSQSEITDSFVEFPGLKEHEEIIRRLHAAAKVNGR
HLVLPLQQYPSLTDFGDANEIFIEKAVDLGVEALLGALDDANLRPSDIDM
IATATVTGVAVPSLDARIAGRLGLRPDVRRMPLFGLGCVAGAAGVARLRD
YLRGAPDDVAVLVSVELCSLTYPAVKPTVSSLVGTALFGDGAAAVVAVGD
RRAEQVRAGGPDILDSRSSLYPDSLHIMGWDVGSHGLRLRLSPDLTNLIE
RYLANDVTTFLDAHRLTKDDIGAWVSHPGGPKVIDAVATSLALPPEALEL
TWRSLGEIGNLSSASILHILRDTIEKRPPSGSAGLMLAMGPGFCTELVLL
RWR
Ligand information
Ligand ID14U
InChIInChI=1S/C19H36O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18(20)17(2)19(21)22/h17H,3-16H2,1-2H3,(H,21,22)/t17-/m0/s1
InChIKeyCTAVBSJDGRRDNY-KRWDZBQOSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C(CCCCCCCCCCCCCCC)C(C(=O)O)C
CACTVS 3.370CCCCCCCCCCCCCCCC(=O)[CH](C)C(O)=O
CACTVS 3.370CCCCCCCCCCCCCCCC(=O)[C@H](C)C(O)=O
OpenEye OEToolkits 1.7.2CCCCCCCCCCCCCCCC(=O)C(C)C(=O)O
FormulaC19 H36 O3
Name(2S)-2-methyl-3-oxooctadecanoic acid
ChEMBL
DrugBank
ZINCZINC000098207921
PDB chain4jap Chain A Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4jap Crystal structure of Mycobacterium tuberculosis polyketide synthase 11 (PKS11) reveals intermediates in the synthesis of methyl-branched alkylpyrones.
Resolution1.833 Å
Binding residue
(original residue number in PDB)		F28 G137 C138 S169 T185 F188 M228 W230 P341
Binding residue
(residue number reindexed from 1)		F28 G137 C138 S169 T185 F188 M228 W230 P341
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) C138 F188 H277 N310
Catalytic site (residue number reindexed from 1) C138 F188 H277 N310
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:4jap, PDBe:4jap, PDBj:4jap
PDBsum4jap
PubMed23615910
UniProtP9WPF3|PKS11_MYCTU Methyl-branched alkylpyrone synthesis polyketide synthase-like Pks11 (Gene Name=pks11)

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