Structure of PDB 3tea Chain A Binding Site BS02

Receptor Information
>3tea Chain A (length=140) Species: 1667 (Arthrobacter sp.) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GGNLPDVASHYPVAYEQTLDGTVGFVIDEMTPERATASVEVTDTLRERWG
LVHGGAYCALAAMLATEATVAVVHEKGMMAVGQSNHTSFFRPVKEGHVRA
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 chain3tea 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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PDB3tea 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)		E58 H64 G65 F100 F101 R102 P103
Binding residue
(residue number reindexed from 1)		E47 H53 G54 F89 F90 R91 P92
Annotation score3
Binding affinityMOAD: Kd=9nM
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
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Cellular Component
External links
PDB RCSB:3tea, PDBe:3tea, PDBj:3tea
PDBsum3tea
PubMed22873756
UniProtQ04416|4HBT_ARTSP 4-hydroxybenzoyl-CoA thioesterase (Gene Name=fcbC)

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