Structure of PDB 3blw Chain E Binding Site BS01

Receptor Information
>3blw Chain E (length=338) Species: 4932 (Saccharomyces cerevisiae) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ERTLPKKYGGRFTVTLIPGDGVGKEITDSVRTIFEAENIPIDWETINIKE
GVYEAVESLKRNKIGLKGLWHTPADQTGHGSLNVALRKQLDIYANVALFK
SLKGVKTRIPDIDLIVIRENTEGEFSGLEHESVPGVVESLKVMTRPKTER
IARFAFDFAKKYNRKSVTAVHKANIMKLGDGLFRNIITEIGQKEYPDIDV
SSIIVDNASMQAVAKPHQFDVLVTPSMYGTILGNIGAALIGGPGLVAGAN
FGRDYAVFEPGSRHVGLDIKGQNVANPTAMILSSTLMLNHLGLNEYATRI
SKAVHETIAEGKHTTRDIGGSSSTTDFTNEIINKLSTM
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 E Residue 1003 [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)		T83 S92 R98 R129 T241 R274
Binding residue
(residue number reindexed from 1)		T72 S81 R87 R118 T230 R263
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) F136 K183 D217 T241 N245
Catalytic site (residue number reindexed from 1) F125 K172 D206 T230 N234
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:0005758 mitochondrial intermembrane space
GO:0005759 mitochondrial matrix
GO:0005829 cytosol
GO:0042645 mitochondrial nucleoid
GO:0045242 isocitrate dehydrogenase complex (NAD+)

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Molecular Function
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Biological Process
View graph for
Cellular Component
External links
PDB RCSB:3blw, PDBe:3blw, PDBj:3blw
PDBsum3blw
PubMed18256028
UniProtP28834|IDH1_YEAST Isocitrate dehydrogenase [NAD] subunit 1, mitochondrial (Gene Name=IDH1)

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