Structure of PDB 1idc Chain A Binding Site BS02

Receptor Information
>1idc 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
EEGTKRLVRAAIEYAIANDRDSVTLVHMGNIMKFTEGAFKDWGYQLAREE
FGGELIDGGPWLKVKNPNTGKEIVIKDVIADAFLQQILLRPAEYDVIACM
NLNGDYISDALAAQVGGIGIAPGANIGDECALFEATHGTAPKYAGQDKVN
PGSIILSAEMMLRHMGWTEAADLIVKGMEGAINAKTVTYDFERLMDGAKL
LKCSEFGDAIIENM
Ligand information
Ligand IDOXS
InChIInChI=1S/C6H6O7/c7-3(8)1-2(5(10)11)4(9)6(12)13/h2H,1H2,(H,7,8)(H,10,11)(H,12,13)/t2-/m0/s1
InChIKeyUFSCUAXLTRFIDC-REOHCLBHSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=C(O)CC(C(=O)C(=O)O)C(=O)O
OpenEye OEToolkits 1.5.0C(C(C(=O)C(=O)O)C(=O)O)C(=O)O
CACTVS 3.341OC(=O)C[C@H](C(O)=O)C(=O)C(O)=O
OpenEye OEToolkits 1.5.0C([C@@H](C(=O)C(=O)O)C(=O)O)C(=O)O
CACTVS 3.341OC(=O)C[CH](C(O)=O)C(=O)C(O)=O
FormulaC6 H6 O7
Name2-OXALOSUCCINIC ACID
ChEMBL
DrugBankDB02190
ZINCZINC000001530145
PDB chain1idc 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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PDB1idc Mutagenesis and Laue structures of enzyme intermediates: isocitrate dehydrogenase.
Resolution2.5 Å
Binding residue
(original residue number in PDB)		S113 N115 R119 R153 Y160
Binding residue
(residue number reindexed from 1)		S111 N113 R117 R151 Y158
Annotation score2
Enzymatic activity
Catalytic site (original residue number in PDB) Y160 M230 D283 D307 D311
Catalytic site (residue number reindexed from 1) Y158 M228 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:1idc, PDBe:1idc, PDBj:1idc
PDBsum1idc
PubMed7761851
UniProtP08200|IDH_ECOLI Isocitrate dehydrogenase [NADP] (Gene Name=icd)

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