Structure of PDB 3r3c Chain B Binding Site BS01

Receptor Information
>3r3c Chain B (length=140) Species: 1667 (Arthrobacter sp.) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GGNLPDVASHYPVAYEQTLDGTVGFVIDEMTPERATASVEVTDTLRQRWG
LVAGGAYCALAEMLATEATVAVVHEKGMMAVGQSNHTSFFRPVKEGHVRA
EAVRIHAGSTTWFWDVSLRDDAGRLCAVSSMSIAVRPRRD
Ligand information
Ligand ID4CO
InChIInChI=1S/C29H42N7O18P3S/c1-29(2,24(41)27(42)32-8-7-20(39)31-9-10-58-12-18(38)16-3-5-17(37)6-4-16)13-51-57(48,49)54-56(46,47)50-11-19-23(53-55(43,44)45)22(40)28(52-19)36-15-35-21-25(30)33-14-34-26(21)36/h3-6,14-15,19,22-24,28,37,40-41H,7-13H2,1-2H3,(H,31,39)(H,32,42)(H,46,47)(H,48,49)(H2,30,33,34)(H2,43,44,45)/t19-,22-,23-,24+,28-/m1/s1
InChIKeyZQLMPRRTUJBILA-VXAHOBLNSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.5CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCSCC(=O)c4ccc(cc4)O)O
OpenEye OEToolkits 1.7.5CC(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)NCCSCC(=O)c4ccc(cc4)O)O
CACTVS 3.385CC(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)NCCSCC(=O)c4ccc(O)cc4
CACTVS 3.385CC(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)NCCSCC(=O)c4ccc(O)cc4
ACDLabs 10.04O=C(c1ccc(O)cc1)CSCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC4OC(n3cnc2c(ncnc23)N)C(O)C4OP(=O)(O)O
FormulaC29 H42 N7 O18 P3 S
Name4-HYDROXYPHENACYL COENZYME A
ChEMBL
DrugBankDB03613
ZINCZINC000195757457
PDB chain3r3c Chain A Residue 152 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3r3c The Catalytic Mechanism of the Hotdog-fold Enzyme Superfamily 4-Hydroxybenzoyl-CoA Thioesterase from Arthrobacter sp. Strain SU.
Resolution1.8 Å
Binding residue
(original residue number in PDB)		Q58 A64 F100 F101 R102 P103
Binding residue
(residue number reindexed from 1)		Q47 A53 F89 F90 R91 P92
Annotation score3
Binding affinityMOAD: Kd=220nM
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:3r3c, PDBe:3r3c, PDBj:3r3c
PDBsum3r3c
PubMed22873756
UniProtQ04416|4HBT_ARTSP 4-hydroxybenzoyl-CoA thioesterase (Gene Name=fcbC)

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