Structure of PDB 3mp3 Chain C Binding Site BS01

Receptor Information
>3mp3 Chain C (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 IDMG
InChIInChI=1S/Mg/q+2
InChIKeyJLVVSXFLKOJNIY-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04
OpenEye OEToolkits 1.5.0		[Mg+2]
CACTVS 3.341[Mg++]
FormulaMg
NameMAGNESIUM ION
ChEMBL
DrugBankDB01378
ZINC
PDB chain3mp3 Chain C Residue 404 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3mp3 Functional insights into human HMG-CoA lyase from structures of Acyl-CoA-containing ternary complexes.
Resolution2.4 Å
Binding residue
(original residue number in PDB)		D42 H233 H235
Binding residue
(residue number reindexed from 1)		D15 H206 H208
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:3mp3, PDBe:3mp3, PDBj:3mp3
PDBsum3mp3
PubMed20558737
UniProtP35914|HMGCL_HUMAN Hydroxymethylglutaryl-CoA lyase, mitochondrial (Gene Name=HMGCL)

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