Structure of PDB 6m3s Chain B Binding Site BS02

Receptor Information
>6m3s Chain B (length=338) Species: 339 (Xanthomonas campestris) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HHHMTQTITVIRGDGIGPEIMDATLFVLDALQAGLTYEYADAGLVALEKH
GDLLPESTLASITKNKVALKSPLTTPVGEGFSSINVAMRRKFDLYANVRP
AKSFPNTKSRFADGVDLITVRENTEGAYLSEGQEVSADGEVAVSGARVTR
KGSERIVRYAFDLARATGRKKVTAVHKANIIKSTSGLFLKVARDVATQYP
EIEFQEMIVDNTCMQLVMRPEQFDIIVTTNLFGDIISDLCAGLVGGLGLA
PGANIGVDAAIFEAVHGSAPDIAGQGKANPCALLLGAAQMLDHIGQPQNA
ERLREAIVATLEAKDSLTPDLGGTGNTMGFAKAIASRL
Ligand information
Ligand IDICA
InChIInChI=1S/C6H7O7.Ca.H/c7-3(8)1-2(5(10)11)4(9)6(12)13;;/h2,4H,1H2,(H,7,8)(H,10,11)(H,12,13);;/q-1;+1;/t2-,4+;;/m0../s1
InChIKeyAHEGTOWQUJMCIO-YCWPWOODSA-N
SMILES
SoftwareSMILES
CACTVS 3.385OC(=O)C[CH]([CH](O[Ca])C(O)=O)C(O)=O
CACTVS 3.385OC(=O)C[C@@H]([C@@H](O[Ca])C(O)=O)C(O)=O
OpenEye OEToolkits 2.0.7C(C(C(C(=O)O)O[Ca])C(=O)O)C(=O)O
OpenEye OEToolkits 2.0.7C([C@@H]([C@H](C(=O)O)O[Ca])C(=O)O)C(=O)O
FormulaC6 H7 Ca O7
NameISOCITRATE CALCIUM COMPLEX
ChEMBL
DrugBank
ZINC
PDB chain6m3s Chain B Residue 402 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6m3s Dimeric isocitrate dehydrogenase from Xanthomonas campestris pv. campestris 8004
Resolution2.3 Å
Binding residue
(original residue number in PDB)		T72 S80 N82 R86 R96 R118 Y125 D231 D235
Binding residue
(residue number reindexed from 1)		T75 S83 N85 R89 R99 R121 Y128 D234 D238
Annotation score2
Enzymatic activity
Catalytic site (original residue number in PDB) Y125 K174 D207 D231
Catalytic site (residue number reindexed from 1) Y128 K177 D210 D234
Enzyme Commision number 1.1.1.41: isocitrate dehydrogenase (NAD(+)).
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0000287 magnesium ion binding
GO:0004449 isocitrate dehydrogenase (NAD+) activity
GO:0016616 oxidoreductase activity, acting on the CH-OH group of donors, NAD or NADP as acceptor
GO:0051287 NAD binding
Biological Process
GO:0006099 tricarboxylic acid cycle
GO:0006102 isocitrate metabolic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:6m3s, PDBe:6m3s, PDBj:6m3s
PDBsum6m3s
PubMed
UniProtA0A0H2XBX7

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