Structure of PDB 8gqm Chain A Binding Site BS01

Receptor Information
>8gqm Chain A (length=377) Species: 208964 (Pseudomonas aeruginosa PAO1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ISVVIAGYARSPFHFARKGALVDIRPDDLAAAVLKGLVEKLDLDPALLED
VVMGCAYPEAEQGMNIARIASFRAGFPQSLGGATLNRFSGSSMSAVHYAA
GQVLLGAGEAFIAAGVESMTRVPMGGFNLSPNPALLQDYPAVYMSMGQTA
ENVAERYAVSRVEQEEMAVRSHAKAVAAREAGLLREEIVAIDTPAGRVAE
DGCIRPGTNLESLAQLKPAFGGSVTAATSSPLTDGSAALLVCSEDFARRH
GLVILARIKAVAVAGCAPEIMGMGPVQATRKVLQRAGLGIADIDLVEINE
AFASQSIACIRELGLDMDRINLDGGALAIGHPLGATGARITGKAAALLRR
TGGRYAIATQCIAGGQGVATLLEAVEL
Ligand information
Ligand IDACO
InChIInChI=1S/C23H38N7O17P3S/c1-12(31)51-7-6-25-14(32)4-5-26-21(35)18(34)23(2,3)9-44-50(41,42)47-49(39,40)43-8-13-17(46-48(36,37)38)16(33)22(45-13)30-11-29-15-19(24)27-10-28-20(15)30/h10-11,13,16-18,22,33-34H,4-9H2,1-3H3,(H,25,32)(H,26,35)(H,39,40)(H,41,42)(H2,24,27,28)(H2,36,37,38)/t13-,16-,17-,18+,22-/m1/s1
InChIKeyZSLZBFCDCINBPY-ZSJPKINUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(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)O
CACTVS 3.341CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(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
ACDLabs 10.04O=C(SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3OP(=O)(O)O)C
CACTVS 3.341CC(=O)SCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O[P](O)(O)=O)n2cnc3c(N)ncnc23
OpenEye OEToolkits 1.5.0CC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)O
FormulaC23 H38 N7 O17 P3 S
NameACETYL COENZYME *A
ChEMBLCHEMBL1230809
DrugBank
ZINCZINC000008551095
PDB chain8gqm Chain A Residue 401 [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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PDB8gqm Structure of thiolase from Pseudomonas aeruginosa PAO1
Resolution1.45 Å
Binding residue
(original residue number in PDB)		K21 S92 M127 M149 R208 T211 L216 L219 A229 A230 S232 S233 M274 A304 H334 L336
Binding residue
(residue number reindexed from 1)		K18 S89 M124 M146 R205 T208 L213 L216 A226 A227 S229 S230 M271 A301 H331 L333
Annotation score4
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0003988 acetyl-CoA C-acyltransferase activity
GO:0016746 acyltransferase activity
GO:0016747 acyltransferase activity, transferring groups other than amino-acyl groups
Biological Process
GO:0006635 fatty acid beta-oxidation
GO:0010124 phenylacetate catabolic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:8gqm, PDBe:8gqm, PDBj:8gqm
PDBsum8gqm
PubMed
UniProtQ9HZQ7

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