Structure of PDB 5bz4 Chain D Binding Site BS01

Receptor Information
>5bz4 Chain D (length=397) Species: 246196 (Mycolicibacterium smegmatis MC2 155) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RDAVICEPVRTPIGRYGGMFRSLTAVDLGVTALKGLLERTGIAADQVEDV
ILGHCYPNSEAPAIGRVVALDAGLPITVPGMQVDRRCGSGLQAVIQACLQ
VRSGDHDLVVAGGAESMSNVAFYSTDMRWGGARTGVQIHDGLARGRTTAG
GKFHPVPGGMLETAENLRREYHISRTEQDELAVRSHQRAVAAQSEGVLAE
EIIPVPVREETISVDEHPRADTTVEALAKLKPVLLKQDPEATVTAGNSSG
QNDAASMCIVTTPEKAAELGLKPLVRLVSWGSAGVAPDLMGIGPVPATEV
ALAKAGLTLADIDLIELNEAFAAQALAVMREWKFGEADHERTNVRGSGIS
LGHPVGATGGRMLATLARELHRREARYGLETMCIGGGQGLAAVFERV
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 chain5bz4 Chain D Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB5bz4 Structural characterization of a mitochondrial 3-ketoacyl-CoA (T1)-like thiolase from Mycobacterium smegmatis
Resolution2.43 Å
Binding residue
(original residue number in PDB)		M163 L237 A252 S256 Q258 A327
Binding residue
(residue number reindexed from 1)		M160 L230 A245 S249 Q251 A320
Annotation score3
Enzymatic activity
Catalytic site (original residue number in PDB) C90 H360 C390 G392
Catalytic site (residue number reindexed from 1) C87 H353 C383 G385
Enzyme Commision number 2.3.1.9: acetyl-CoA C-acetyltransferase.
Gene Ontology
Molecular Function
GO:0016746 acyltransferase activity
GO:0016747 acyltransferase activity, transferring groups other than amino-acyl groups

View graph for
Molecular Function
External links
PDB RCSB:5bz4, PDBe:5bz4, PDBj:5bz4
PDBsum5bz4
PubMed26627655
UniProtA0QUH3

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