Structure of PDB 3blw Chain I Binding Site BS02

Receptor Information
>3blw Chain I (length=329) Species: 4932 (Saccharomyces cerevisiae) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GRFTVTLIPGDGVGKEITDSVRTIFEAENIPIDWETINIKEGVYEAVESL
KRNKIGLKGLWHTPADQTGHGSLNVALRKQLDIYANVALFKSLKGVKTRI
PDIDLIVIRENTEGEFSGLEHESVPGVVESLKVMTRPKTERIARFAFDFA
KKYNRKSVTAVHKANIMKLGDGLFRNIITEIGQKEYPDIDVSSIIVDNAS
MQAVAKPHQFDVLVTPSMYGTILGNIGAALIGGPGLVAGANFGRDYAVFE
PGSRHVGLDIKGQNVANPTAMILSSTLMLNHLGLNEYATRISKAVHETIA
EGKHTTRDIGGSSSTTDFTNEIINKLSTM
Ligand information
Ligand IDAMP
InChIInChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
InChIKeyUDMBCSSLTHHNCD-KQYNXXCUSA-N
SMILES
SoftwareSMILES
CACTVS 3.370Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(O)=O)[CH](O)[CH]3O
CACTVS 3.370Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]3O
OpenEye OEToolkits 1.7.6c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)N
ACDLabs 12.01O=P(O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
OpenEye OEToolkits 1.7.6c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)O)O)O)N
FormulaC10 H14 N5 O7 P
NameADENOSINE MONOPHOSPHATE
ChEMBLCHEMBL752
DrugBankDB00131
ZINCZINC000003860156
PDB chain3blw Chain I Residue 2005 [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)		H275 G277 N287 D328
Binding residue
(residue number reindexed from 1)		H255 G257 N267 D308
Annotation score3
Enzymatic activity
Catalytic site (original residue number in PDB) F136 K183 D217 T241 N245
Catalytic site (residue number reindexed from 1) F116 K163 D197 T221 N225
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
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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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