Structure of PDB 1lo8 Chain A Binding Site BS01

Receptor Information
>1lo8 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]
ARSITMQQRIEFGDCDPAGIVWYPNYHRWLDAASRNYFIKCGLPPWRQTV
VERGIVGTPIVSCNASFVCTASYDDVLTIETCIKEWRRKSFVQRHSVSRT
TPGGDVQLVMRADEIRVFAMNDGERLRAIEVPADYIELCS
Ligand information
Ligand ID4CA
InChIInChI=1S/C28H42N7O17P3S/c1-28(2,23(39)26(40)31-8-7-19(37)30-9-10-56-12-16-3-5-17(36)6-4-16)13-49-55(46,47)52-54(44,45)48-11-18-22(51-53(41,42)43)21(38)27(50-18)35-15-34-20-24(29)32-14-33-25(20)35/h3-6,14-15,18,21-23,27,36,38-39H,7-13H2,1-2H3,(H,30,37)(H,31,40)(H,44,45)(H,46,47)(H2,29,32,33)(H2,41,42,43)/t18-,21-,22-,23+,27-/m1/s1
InChIKeyFZQUTWRNQJPTSH-SXQYHYLKSA-N
SMILES
SoftwareSMILES
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)NCCSCc4ccc(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)NCCSCc4ccc(cc4)O)O
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)NCCSCc4ccc(cc4)O)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)NCCSCc4ccc(O)cc4
ACDLabs 10.04O=C(NCCSCc1ccc(O)cc1)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC4OC(n3cnc2c(ncnc23)N)C(O)C4OP(=O)(O)O
FormulaC28 H42 N7 O17 P3 S
Name4-HYDROXYBENZYL COENZYME A
ChEMBL
DrugBankDB04067
ZINCZINC000195757461
PDB chain1lo8 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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PDB1lo8 X-ray crystallographic analyses of inhibitor and substrate complexes of wild-type and mutant 4-hydroxybenzoyl-CoA thioesterase.
Resolution1.8 Å
Binding residue
(original residue number in PDB)		D32 W47 T59 P60 I61 V62 S63 R89 K90 S91 I116 V118 L127 A129
Binding residue
(residue number reindexed from 1)		D31 W46 T58 P59 I60 V61 S62 R88 K89 S90 I115 V117 L126 A128
Annotation score3
Binding affinityMOAD: Ki=0.26uM
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:1lo8, PDBe:1lo8, PDBj:1lo8
PDBsum1lo8
PubMed11997398
UniProtP56653|4HBT_PSEUC 4-hydroxybenzoyl-CoA thioesterase

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