Structure of PDB 4jd3 Chain C Binding Site BS01

Receptor Information
>4jd3 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
ATATVTGVAVPSLDARIAGRLGLRPDVRRMPLFGLGSVAGAAGVARLRDY
LRGAPDDVAVLVSVELCSLTYPAVKPTVSSLVGTALFGDGAAAVVAVGDR
RAEQVRAGGPDILDSRSSLYPDSLHIMGWDVGSHGLRLRLSPDLTNLIER
YLANDVTTFLDAHRLTKDDIGAWVSHPGGPKVIDAVATSLALPPEALELT
WRSLGEIGNLSSASILHILRDTIEKRPPSGSAGLMLAMGPGFCTELVLLR
WR
Ligand information
Ligand IDCOA
InChIInChI=1S/C21H36N7O16P3S/c1-21(2,16(31)19(32)24-4-3-12(29)23-5-6-48)8-41-47(38,39)44-46(36,37)40-7-11-15(43-45(33,34)35)14(30)20(42-11)28-10-27-13-17(22)25-9-26-18(13)28/h9-11,14-16,20,30-31,48H,3-8H2,1-2H3,(H,23,29)(H,24,32)(H,36,37)(H,38,39)(H2,22,25,26)(H2,33,34,35)/t11-,14-,15-,16+,20-/m1/s1
InChIKeyRGJOEKWQDUBAIZ-IBOSZNHHSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCS)O
CACTVS 3.341CC(C)(CO[P@@](O)(=O)O[P@](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O[P](O)(O)=O)n2cnc3c(N)ncnc23)[C@@H](O)C(=O)NCCC(=O)NCCS
OpenEye OEToolkits 1.5.0CC(C)(CO[P@](=O)(O)O[P@@](=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCS)O
CACTVS 3.341CC(C)(CO[P](O)(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O[P](O)(O)=O)n2cnc3c(N)ncnc23)[CH](O)C(=O)NCCC(=O)NCCS
ACDLabs 10.04O=C(NCCS)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3OP(=O)(O)O
FormulaC21 H36 N7 O16 P3 S
NameCOENZYME A
ChEMBLCHEMBL1213327
DrugBankDB01992
ZINCZINC000008551087
PDB chain4jd3 Chain C Residue 402 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB4jd3 Crystal structure of Mycobacterium tuberculosis polyketide synthase 11 (PKS11) reveals intermediates in the synthesis of methyl-branched alkylpyrones.
Resolution2.25 Å
Binding residue
(original residue number in PDB)		A44 V179 L241 L245 G279 P281 K282 V283 M339
Binding residue
(residue number reindexed from 1)		A43 V178 L240 L244 G278 P280 K281 V282 M338
Annotation score3
Enzymatic activity
Catalytic site (original residue number in PDB) S138 F188 H277 N310
Catalytic site (residue number reindexed from 1) S137 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

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:4jd3, PDBe:4jd3, PDBj:4jd3
PDBsum4jd3
PubMed23615910
UniProtP9WPF3|PKS11_MYCTU Methyl-branched alkylpyrone synthesis polyketide synthase-like Pks11 (Gene Name=pks11)

[Back to BioLiP]