Structure of PDB 2cw6 Chain A Binding Site BS02

Receptor Information
>2cw6 Chain A (length=296) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TLPKRVKIVEVGPRDGLQNEKNIVSTPVKIKLIDMLSEAGLSVIETTSFV
SPKWVPQMGDHTEVLKGIQKFPGINYPVLTPNLKGFEAAVAAGAKEVVIF
GAASELFTKKNINCSIEESFQRFDAILKAAQSANISVRGYVSCALGCPYE
GKISPAKVAEVTKKFYSMGCYEISLGDTIGVGTPGIMKDMLSAVMQEVPL
AALAVHCHDTYGQALANTLMALQMGVSVVDSSVAGLGGCPYAQGASGNLA
TEDLVYMLEGLGIHTGVNLQKLLEAGNFICQALNRKTSSKVAQATC
Ligand information
Ligand ID3HG
InChIInChI=1S/C5H8O5/c6-3(1-4(7)8)2-5(9)10/h3,6H,1-2H2,(H,7,8)(H,9,10)
InChIKeyZQHYXNSQOIDNTL-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0C(C(CC(=O)O)O)C(=O)O
ACDLabs 10.04O=C(O)CC(O)CC(=O)O
CACTVS 3.341OC(CC(O)=O)CC(O)=O
FormulaC5 H8 O5
Name3-HYDROXYPENTANEDIOIC ACID;
3-HYDROXYGLUTARIC ACID
ChEMBLCHEMBL556937
DrugBankDB04594
ZINCZINC000002556454
PDB chain2cw6 Chain A Residue 399 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2cw6 Crystal structure of human 3-hydroxy-3-methylglutaryl-CoA Lyase: insights into catalysis and the molecular basis for hydroxymethylglutaric aciduria
Resolution2.1 Å
Binding residue
(original residue number in PDB)		Q45 F127
Binding residue
(residue number reindexed from 1)		Q18 F100
Annotation score1
Enzymatic activity
Enzyme Commision number 4.1.3.4: hydroxymethylglutaryl-CoA lyase.
Gene Ontology
Molecular Function
GO:0000287 magnesium ion binding
GO:0003824 catalytic activity
GO:0004419 hydroxymethylglutaryl-CoA lyase activity
GO:0005198 structural molecule activity
GO:0016829 lyase activity
GO:0016833 oxo-acid-lyase activity
GO:0030145 manganese ion binding
GO:0046872 metal ion binding
Biological Process
GO:0006552 L-leucine catabolic process
GO:0006629 lipid metabolic process
GO:0007005 mitochondrion organization
GO:0046951 ketone body biosynthetic process
Cellular Component
GO:0005739 mitochondrion
GO:0005759 mitochondrial matrix
GO:0005777 peroxisome
GO:0005782 peroxisomal matrix
GO:0005829 cytosol
GO:0032991 protein-containing complex

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:2cw6, PDBe:2cw6, PDBj:2cw6
PDBsum2cw6
PubMed16330550
UniProtP35914|HMGCL_HUMAN Hydroxymethylglutaryl-CoA lyase, mitochondrial (Gene Name=HMGCL)

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