Structure of PDB 6cer Chain E Binding Site BS02

Receptor Information
>6cer Chain E (length=340) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SFANDATFEIKKCDLHRLEEGPPVTTVLTREDGLKYYRMMQTVRRMELKA
DQLYKQKIIRGFCHLCDGQEACCVGLEAGINPTDHLITAYRAHGFTFTRG
LSVREILAELTGRKGGCAKGKGGSMHMYAKNFYGGNGIMGAQVPLGAGIA
LACKYNGKDEVCLTLYGDGAANQGQIFEAYNMAALWKLPCIFICENNRRA
AASTDYYKRGDFIPGLRVDGMDILCVREATRFAAAYCRSGKGPILMELQT
YRYHEEIQEVRSKSDPIMLLKDRMVNSNLASVEELKEIDVEVRKEIEDAA
QFATADPEPPLEELGYHIYSSDPPFEVRGANQWIKFKSVS
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 chain6cer Chain E Residue 402 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6cer Pyruvate dehydrogenase complex deficiency is linked to regulatory loop disorder in the alpha V138M variant of human pyruvate dehydrogenase.
Resolution2.69 Å
Binding residue
(original residue number in PDB)		R259 H261
Binding residue
(residue number reindexed from 1)		R252 H254
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) Q51 G136 R259
Catalytic site (residue number reindexed from 1) Q52 G137 R252
Enzyme Commision number 1.2.4.1: pyruvate dehydrogenase (acetyl-transferring).
Gene Ontology
Molecular Function
GO:0004738 pyruvate dehydrogenase activity
GO:0004739 pyruvate dehydrogenase (acetyl-transferring) activity
GO:0005515 protein binding
GO:0016491 oxidoreductase activity
GO:0016624 oxidoreductase activity, acting on the aldehyde or oxo group of donors, disulfide as acceptor
GO:0034604 pyruvate dehydrogenase (NAD+) activity
GO:0046872 metal ion binding
Biological Process
GO:0006006 glucose metabolic process
GO:0006086 acetyl-CoA biosynthetic process from pyruvate
GO:0006090 pyruvate metabolic process
GO:0006099 tricarboxylic acid cycle
Cellular Component
GO:0005634 nucleus
GO:0005730 nucleolus
GO:0005739 mitochondrion
GO:0005759 mitochondrial matrix
GO:0043231 intracellular membrane-bounded organelle
GO:0045254 pyruvate dehydrogenase complex
GO:1902494 catalytic complex

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:6cer, PDBe:6cer, PDBj:6cer
PDBsum6cer
PubMed29970614
UniProtP08559|ODPA_HUMAN Pyruvate dehydrogenase E1 component subunit alpha, somatic form, mitochondrial (Gene Name=PDHA1)

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