Structure of PDB 1q4u Chain B Binding Site BS02

Receptor Information
>1q4u Chain B (length=139) Species: 71255 (Arthrobacter sp. SU) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GGNLPDVASHYPVAYEQTLDGTVGFVIDEMTPERATASVEVTDTLRQRWG
LVHGGAYCALAEMLATEATVAVVHEKGMMAVGQSNHTSFFRPVKEGHVRA
EAVRIHAGSTTWFWDVSLRDDAGRLCAVSSMSIAVRPRR
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 chain1q4u Chain A Residue 371 [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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PDB1q4u The Structure of 4-Hydroxybenzoyl-CoA Thioesterase from Arthrobacter sp. strain SU
Resolution1.6 Å
Binding residue
(original residue number in PDB)		E73 M74 T77 E78 V92 G93 Q94 R150
Binding residue
(residue number reindexed from 1)		E62 M63 T66 E67 V81 G82 Q83 R139
Annotation score3
Enzymatic activity
Enzyme Commision number 3.1.2.23: 4-hydroxybenzoyl-CoA thioesterase.
Gene Ontology
Molecular Function
GO:0016289 acyl-CoA hydrolase activity
GO:0016787 hydrolase activity
GO:0018739 4-hydroxybenzoyl-CoA thioesterase activity
GO:0061522 1,4-dihydroxy-2-naphthoyl-CoA thioesterase activity
Cellular Component
GO:0005829 cytosol

View graph for
Molecular Function
View graph for
Cellular Component
External links
PDB RCSB:1q4u, PDBe:1q4u, PDBj:1q4u
PDBsum1q4u
PubMed12907670
UniProtQ04416|4HBT_ARTSP 4-hydroxybenzoyl-CoA thioesterase (Gene Name=fcbC)

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