Structure of PDB 4wuo Chain A Binding Site BS01
Receptor Information
>4wuo Chain A (length=349) Species:
300852
(Thermus thermophilus HB8) [
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ASMKVAVLPGDGIGPEVTEAALKVLRALDEAEGLGLAYEVFPFGGAAIDA
FGEPFPEPTRKGVEEAEAVLLGSVGGPKWDGLPRKIRPETGLLSLRKSQD
LFANLRPAKVFPGLERLSPLKEEIARGVDVLIVRELTGGIYFGEPRGMSE
AEAWNTERYSKPEVERVARVAFEAARKRRKHVVSVDKANVLEVGEFWRKT
VEEVGRGYPDVALEHQYVDAMAMHLVRSPARFDVVVTGNIFGDILSDLAS
VLPGSLGLLPSASLGRGTPVFAPVHGSAPDIAGKGIANPTAAILSAAMML
EHAFGLVELARKVEDAVAKALLETPPPDLGGSAGTEAFTATVLRHLAAA
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
4wuo Chain A Residue 401 [
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Receptor-Ligand Complex Structure
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PDB
4wuo
Glutamate 270 plays an essential role in K(+)-activation and domain closure of Thermus thermophilus isopropylmalate dehydrogenase.
Resolution
2.05 Å
Binding residue
(original residue number in PDB)
R94 R104 R132 Y139 D241
Binding residue
(residue number reindexed from 1)
R96 R106 R134 Y141 D243
Annotation score
5
Enzymatic activity
Catalytic site (original residue number in PDB)
Y139 K185 D217 D241 D245
Catalytic site (residue number reindexed from 1)
Y141 K187 D219 D243 D247
Enzyme Commision number
1.1.1.85
: 3-isopropylmalate dehydrogenase.
Gene Ontology
Molecular Function
GO:0000287
magnesium ion binding
GO:0003862
3-isopropylmalate dehydrogenase activity
GO:0016491
oxidoreductase activity
GO:0016616
oxidoreductase activity, acting on the CH-OH group of donors, NAD or NADP as acceptor
GO:0042802
identical protein binding
GO:0046872
metal ion binding
GO:0051287
NAD binding
Biological Process
GO:0009098
L-leucine biosynthetic process
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:4wuo
,
PDBe:4wuo
,
PDBj:4wuo
PDBsum
4wuo
PubMed
25497013
UniProt
Q5SIY4
|LEU3_THET8 3-isopropylmalate dehydrogenase (Gene Name=leuB)
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