Structure of PDB 6bja Chain A Binding Site BS01

Receptor Information
>6bja Chain A (length=382) Species: 6253 (Ascaris suum) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KDVYILSAVRTPIASFRSTLTSLSAVDLGIVVTKEAIKRSLLPSSAIEET
IVGNVLSAGLGQNIARQISIASEIPKSSQCVTINKVCSSSMKAIIMGAQA
IQVGYRRIVVALGSESMSNAPFYVPRGEIPFGGVQLVDALQRDGLMDSIE
YQPMGLCAEKTVKDYAFTREQLDAYAIESYRKAEHAWKEGAFNKEVVPVS
VVVLTEDEEYKRLIPEKVPALHPAFLKDGSGTITAANASTINDGAAACVL
ASGEVVQEGRLKPIAKVLSYAEAGVEPIDFTVAPALAVKQLLSQSGLDEE
SIALWEINEAFSVTGLAFIKELRLDPKRVNVRGGAVALGHPLGASGARIV
VTLVHALKSDELGVAAICNGGGEASAILIKKL
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 chain6bja Chain A Residue 402 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6bja Structural and Biochemical Studies of Substrate Selectivity in Ascaris suum Thiolases.
Resolution1.60001 Å
Binding residue
(original residue number in PDB)		Y185 L225 I226 K229 L233 A247 A248 S251 H352
Binding residue
(residue number reindexed from 1)		Y180 L213 I214 K217 L221 A235 A236 S239 H340
Annotation score3
Enzymatic activity
Catalytic site (original residue number in PDB) C92 H352 C380 G382
Catalytic site (residue number reindexed from 1) C87 H340 C368 G370
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0003985 acetyl-CoA C-acetyltransferase activity
GO:0016746 acyltransferase activity
GO:0016747 acyltransferase activity, transferring groups other than amino-acyl groups
Biological Process
GO:0006635 fatty acid beta-oxidation
Cellular Component
GO:0005739 mitochondrion

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:6bja, PDBe:6bja, PDBj:6bja
PDBsum6bja
PubMed29381332
UniProtF1L3N8

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