Structure of PDB 1lo9 Chain A Binding Site BS01

Receptor Information
>1lo9 Chain A (length=140) Species: 72586 (Pseudomonas sp. CBS3) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ARSITMQQRIEFGDCNPAGIVWYPNYHRWLDAASRNYFIKCGLPPWRQTV
VERGIVGTPIVSCNASFVCTASYDDVLTIETCIKEWRRKSFVQRHSVSRT
TPGGDVQLVMRADEIRVFAMNDGERLRAIEVPADYIELCS
Ligand information
Ligand IDBCA
InChIInChI=1S/C28H40N7O18P3S/c1-28(2,22(39)25(40)31-8-7-18(37)30-9-10-57-27(41)15-3-5-16(36)6-4-15)12-50-56(47,48)53-55(45,46)49-11-17-21(52-54(42,43)44)20(38)26(51-17)35-14-34-19-23(29)32-13-33-24(19)35/h3-6,13-14,17,20-22,26,36,38-39H,7-12H2,1-2H3,(H,30,37)(H,31,40)(H,45,46)(H,47,48)(H2,29,32,33)(H2,42,43,44)/t17-,20-,21-,22+,26-/m1/s1
InChIKeyLTVXPVBFJBTNIJ-TYHXJLICSA-N
SMILES
SoftwareSMILES
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)NCCSC(=O)c4ccc(O)cc4
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)c4ccc(O)cc4
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)NCCSC(=O)c4ccc(cc4)O)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)NCCSC(=O)c4ccc(O)cc4
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)NCCSC(=O)c4ccc(cc4)O)O
FormulaC28 H40 N7 O18 P3 S
Name4-HYDROXYBENZOYL COENZYME A
ChEMBL
DrugBankDB01652
ZINCZINC000096006026
PDB chain1lo9 Chain A Residue 170 [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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PDB1lo9 X-ray crystallographic analyses of inhibitor and substrate complexes of wild-type and mutant 4-hydroxybenzoyl-CoA thioesterase.
Resolution2.8 Å
Binding residue
(original residue number in PDB)		D32 T59 P60 I61 V62 R89 K90 S91 L127 A129
Binding residue
(residue number reindexed from 1)		D31 T58 P59 I60 V61 R88 K89 S90 L126 A128
Annotation score3
Enzymatic activity
Enzyme Commision number 3.1.2.23: 4-hydroxybenzoyl-CoA thioesterase.
Gene Ontology
Molecular Function
GO:0016787 hydrolase activity
GO:0018739 4-hydroxybenzoyl-CoA thioesterase activity

View graph for
Molecular Function
External links
PDB RCSB:1lo9, PDBe:1lo9, PDBj:1lo9
PDBsum1lo9
PubMed11997398
UniProtP56653|4HBT_PSEUC 4-hydroxybenzoyl-CoA thioesterase

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