Structure of PDB 1hj6 Chain A Binding Site BS01
Receptor Information
>1hj6 Chain A (length=414) Species:
562
(Escherichia coli) [
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SKVVVPAQGKKITLQNGKLNVPENPIIPYIEGDGIGVDVTPAMLKVVDAA
VEKAYKGERKISWMEIYTGEKSTQVYGQDVWLPAETLDLIREYRVAIKGP
LTTPVGGGIRELNVALRQELDLYICLRPVRYYQGTPSPVKHPELTDMVIF
RENSEDIYAGIEWKADSADAEKVIKFLREEMGVKKIRFPEHCGIGIKPCS
EEGTKRLVRAAIEYAIANDRDSVTLVHKGNIMKFTEGAFKDWGYQLAREE
FGGELIDGGPWLKVKNPNTGKEIVIKDVIADAFLQQILLRPAEYDVIACM
NLNGDYISDALAAQVGGIGIAPGANIGDECALFEATHGTAPKYAGQDKVN
PGSIILSAEMMLRHMGWTEAADLIVKGMEGAINAKTVTYDFERLMDGAKL
LKCSEFGDAIIENM
Ligand information
Ligand ID
IPM
InChI
InChI=1S/C7H12O5/c1-3(2)4(6(9)10)5(8)7(11)12/h3-5,8H,1-2H3,(H,9,10)(H,11,12)/t4-,5+/m0/s1
InChIKey
RNQHMTFBUSSBJQ-CRCLSJGQSA-N
SMILES
Software
SMILES
CACTVS 3.341
CC(C)[CH]([CH](O)C(O)=O)C(O)=O
OpenEye OEToolkits 1.5.0
CC(C)[C@@H]([C@H](C(=O)O)O)C(=O)O
CACTVS 3.341
CC(C)[C@@H]([C@@H](O)C(O)=O)C(O)=O
ACDLabs 10.04
O=C(O)C(O)C(C(=O)O)C(C)C
OpenEye OEToolkits 1.5.0
CC(C)C(C(C(=O)O)O)C(=O)O
Formula
C7 H12 O5
Name
3-ISOPROPYLMALIC ACID
ChEMBL
CHEMBL376564
DrugBank
ZINC
ZINC000000902052
PDB chain
1hj6 Chain A Residue 1419 [
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Receptor-Ligand Complex Structure
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PDB
1hj6
Structural Basis for a Change in Substrate Specificity: Crystal Structure of S113E Isocitrate Dehydrogenase in a Complex with Isopropylmalate, Mg2+ and Nadp
Resolution
2.0 Å
Binding residue
(original residue number in PDB)
E113 R119 R129 R153 Y160 D307
Binding residue
(residue number reindexed from 1)
E111 R117 R127 R151 Y158 D305
Annotation score
1
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:1hj6
,
PDBe:1hj6
,
PDBj:1hj6
PDBsum
1hj6
PubMed
11284679
UniProt
P08200
|IDH_ECOLI Isocitrate dehydrogenase [NADP] (Gene Name=icd)
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