Structure of PDB 3blw Chain J Binding Site BS01

Receptor Information
>3blw Chain J (length=347) Species: 4932 (Saccharomyces cerevisiae) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KQPSIGRYTGKPNPSTGKYTVSFIEGDGIGPEISKSVKKIFSAANVPIEW
ESCDVSPIFVNGLTTIPDPAVQSITKNLVALKGPLATPHRSLNLTLRKTF
GLFANVRPAKSIEGFKTTYENVDLVLIRENTEGEYSGIEHIVCPGVVQSI
KLITRDASERVIRYAFEYARAIGRPRVIVVHKSTIQRLADGLFVNVAKEL
SKEYPDLTLETELIDNSVLKVVTNPSAYTDAVSVCPNLYGDILSDLNSGL
SAGSLGLTPSANIGHKISIFEAVHGSAPDIAGQDKANPTALLLSSVMMLN
HMGLTNHADQIQNAVLSTIASGPENRTGDLAGTATTSSFTEAVIKRL
Ligand information
Ligand IDFLC
InChIInChI=1S/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/p-3
InChIKeyKRKNYBCHXYNGOX-UHFFFAOYSA-K
SMILES
SoftwareSMILES
CACTVS 3.341OC(CC([O-])=O)(CC([O-])=O)C([O-])=O
OpenEye OEToolkits 1.5.0C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O
ACDLabs 10.04O=C([O-])CC(O)(C([O-])=O)CC(=O)[O-]
FormulaC6 H5 O7
NameCITRATE ANION
ChEMBL
DrugBank
ZINC
PDB chain3blw Chain I Residue 1005 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3blw Allosteric Motions in Structures of Yeast NAD+-specific Isocitrate Dehydrogenase.
Resolution4.3 Å
Binding residue
(original residue number in PDB)		K189 T191
Binding residue
(residue number reindexed from 1)		K182 T184
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) Y142 K189 D222 D248 D252
Catalytic site (residue number reindexed from 1) Y135 K182 D215 D241 D245
Enzyme Commision number 1.1.1.41: isocitrate dehydrogenase (NAD(+)).
Gene Ontology
Molecular Function
GO:0000287 magnesium ion binding
GO:0003723 RNA binding
GO:0004449 isocitrate dehydrogenase (NAD+) activity
GO:0005515 protein binding
GO:0016491 oxidoreductase activity
GO:0016616 oxidoreductase activity, acting on the CH-OH group of donors, NAD or NADP as acceptor
GO:0046872 metal ion binding
GO:0051287 NAD binding
Biological Process
GO:0006099 tricarboxylic acid cycle
GO:0006102 isocitrate metabolic process
GO:0006537 glutamate biosynthetic process
Cellular Component
GO:0005739 mitochondrion
GO:0005759 mitochondrial matrix
GO:0045242 isocitrate dehydrogenase complex (NAD+)

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:3blw, PDBe:3blw, PDBj:3blw
PDBsum3blw
PubMed18256028
UniProtP28241|IDH2_YEAST Isocitrate dehydrogenase [NAD] subunit 2, mitochondrial (Gene Name=IDH2)

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