Structure of PDB 3bpt Chain A Binding Site BS02

Receptor Information
>3bpt Chain A (length=362) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TDAAEEVLLGKKGCTGVITLNRPKFLNALTLNMIRQIYPQLKKWEQDPET
FLIIIKGAGGKAFCAGGDIRVISEAEKAKQKIAPVFFREEYMLNNAVGSC
QKPYVALIHGITMGGGVGLSVHGQFRVATEKCLFAMPETAIGLFPDVGGG
YFLPRLQGKLGYFLALTGFRLKGRDVYRAGIATHFVDSEKLAMLEEDLLA
LKSPSKENIASVLENYHTESKIDRDKSFILEEHMDKINSCFSANTVEEII
ENLQQDGSSFALEQLKVINKMSPTSLKITLRQLMEGSSKTLQEVLTMEYR
LSQACMRGHDFHEGVRAVLIDKDQSPKWKPADLKEVTEEDLNNHFKSLGS
SDLKFAENLYFQ
Ligand information
Ligand IDHIU
InChIInChI=1S/C4H8O3/c1-3(2-5)4(6)7/h3,5H,2H2,1H3,(H,6,7)/t3-/m1/s1
InChIKeyDBXBTMSZEOQQDU-GSVOUGTGSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(CO)C(=O)O
CACTVS 3.341C[C@H](CO)C(O)=O
OpenEye OEToolkits 1.5.0C[C@H](CO)C(=O)O
ACDLabs 10.04O=C(O)C(C)CO
CACTVS 3.341C[CH](CO)C(O)=O
FormulaC4 H8 O3
Name(2R)-3-HYDROXY-2-METHYLPROPANOIC ACID;
3-HYDROXYISOBUTYRATE
ChEMBL
DrugBank
ZINCZINC000000895528
PDB chain3bpt Chain A Residue 502 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3bpt Crystal structure of human beta-hydroxyisobutyryl-CoA hydrolase in complex with quercetin.
Resolution1.5 Å
Binding residue
(original residue number in PDB)		G97 G98 I100 E121 G145 G146 E169 D177 V178
Binding residue
(residue number reindexed from 1)		G66 G67 I69 E90 G114 G115 E138 D146 V147
Annotation score5
Enzymatic activity
Catalytic site (original residue number in PDB) G98 P115 R119 G146 G149 E169 D177
Catalytic site (residue number reindexed from 1) G67 P84 R88 G115 G118 E138 D146
Enzyme Commision number 3.1.2.4: 3-hydroxyisobutyryl-CoA hydrolase.
Gene Ontology
Molecular Function
GO:0003860 3-hydroxyisobutyryl-CoA hydrolase activity
GO:0016787 hydrolase activity
Biological Process
GO:0006574 valine catabolic process
GO:0009083 branched-chain amino acid catabolic process
Cellular Component
GO:0005739 mitochondrion
GO:0005759 mitochondrial matrix

View graph for
Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:3bpt, PDBe:3bpt, PDBj:3bpt
PDBsum3bpt
PubMed
UniProtQ6NVY1|HIBCH_HUMAN 3-hydroxyisobutyryl-CoA hydrolase, mitochondrial (Gene Name=HIBCH)

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