Structure of PDB 3r35 Chain B Binding Site BS01

Receptor Information
>3r35 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
LVHGGAYCALADMLATEATVAVVHEKGMMAVGQSNHTSFFRPVKEGHVRA
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 chain3r35 Chain A Residue 170 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3r35 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 H64 G65 F100 F101 R102 P103
Binding residue
(residue number reindexed from 1)		Q47 H53 G54 F89 F90 R91 P92
Annotation score3
Binding affinityMOAD: Kd=2.2nM
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:3r35, PDBe:3r35, PDBj:3r35
PDBsum3r35
PubMed22873756
UniProtQ04416|4HBT_ARTSP 4-hydroxybenzoyl-CoA thioesterase (Gene Name=fcbC)

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