Structure of PDB 1ai2 Chain A Binding Site BS02

Receptor Information
>1ai2 Chain A (length=414) Species: 562 (Escherichia coli) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SKVVVPAQGKKITLQNGKLNVPENPIIPYIEGDGIGVDVTPAMLKVVDAA
VEKAYKGERKISWMEIYTGEKSTQVYGQDVWLPAETLDLIREYRVAIKGP
LTTPVGGGIRSLNVALRQELDLYICLRPVRYYQGTPSPVKHPELTDMVIF
RENSEDIYAGIEWKADSADAEKVIKFLREEMGVKKIRFPEHCGIGIKPCS
EEGTKRLVRAAIEYAIANDRDSVTLVHKGNIMKFTEGAFKDWGYQLAREE
FGGELIDGGPWLKVKNPNTGKEIVIKDVIADAFLQQILLRPAEYDVIACM
NLNGDYISDALAAQVGGIGIAPGANIGDECALFEATHGTAPKYAGQDKVN
PGSIILSAEMMLRHMGWTEAADLIVKGMEGAINAKTVTYDFERLMDGAKL
LKCSEFGDAIIENM
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 chain1ai2 Chain A Residue 418 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1ai2 Orbital steering in the catalytic power of enzymes: small structural changes with large catalytic consequences.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		S113 N115 R119 R129 Y160 D307 D311
Binding residue
(residue number reindexed from 1)		S111 N113 R117 R127 Y158 D305 D309
Annotation score2
Enzymatic activity
Catalytic site (original residue number in PDB) Y160 K230 D283 D307 D311
Catalytic site (residue number reindexed from 1) Y158 K228 D281 D305 D309
Enzyme Commision number 1.1.1.42: isocitrate dehydrogenase (NADP(+)).
Gene Ontology
Molecular Function
GO:0000287 magnesium ion binding
GO:0004450 isocitrate dehydrogenase (NADP+) 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
GO:0097216 guanosine tetraphosphate binding
Biological Process
GO:0006097 glyoxylate cycle
GO:0006099 tricarboxylic acid cycle
GO:0006979 response to oxidative stress
GO:0022900 electron transport chain
Cellular Component
GO:0005737 cytoplasm
GO:0005829 cytosol

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:1ai2, PDBe:1ai2, PDBj:1ai2
PDBsum1ai2
PubMed9211842
UniProtP08200|IDH_ECOLI Isocitrate dehydrogenase [NADP] (Gene Name=icd)

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