Structure of PDB 1q4u Chain A Binding Site BS01

Receptor Information
>1q4u Chain A (length=140) Species: 71255 (Arthrobacter sp. SU) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TGGNLPDVASHYPVAYEQTLDGTVGFVIDEMTPERATASVEVTDTLRQRW
GLVHGGAYCALAEMLATEATVAVVHEKGMMAVGQSNHTSFFRPVKEGHVR
AEAVRIHAGSTTWFWDVSLRDDAGRLCAVSSMSIAVRPRR
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 370 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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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 E78 M90 G93 R150
Binding residue
(residue number reindexed from 1)		E63 M64 E68 M80 G83 R140
Annotation score3
Binding affinityMOAD: Ki=0.6uM
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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