Structure of PDB 3vmk Chain A Binding Site BS01

Receptor Information
>3vmk Chain A (length=369) Species: 43661 (Shewanella benthica) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HHHHHGSSYQIAVLAGDGIGPEVMAEARKVLAAVEKRFDLSIEYSEYDVG
GAAIDNHGCPLPEATLKGCEAADAVLFGSVGGPKWEHLPPNDQPERGALL
PLRGHFELFCNMRPAKLHPGLEHMSPLRSDISEKGFDILCVRELTGGIYF
GKPKGRQGEGENEEAFDTMRYSRKEIRRIAKIAFESAQGRRKKVTSVDKA
NVLACSVLWREVVEEVAKDYPDVELEHIYIDNATMQLLRRPNEFDVMLCS
NLFGDIVSDEIAMLTGSMGLLASISMNSQGFGMYEPAGGSAPDIAGQGIA
NPVAQILSAALLLRHSLKLEDAALAIEAAVSKALSDGYLTCELLPASERS
QAKSTSQMGDYIAQAIAEG
Ligand information
Ligand IDIPM
InChIInChI=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
InChIKeyRNQHMTFBUSSBJQ-CRCLSJGQSA-N
SMILES
SoftwareSMILES
CACTVS 3.341CC(C)[CH]([CH](O)C(O)=O)C(O)=O
OpenEye OEToolkits 1.5.0CC(C)[C@@H]([C@H](C(=O)O)O)C(=O)O
CACTVS 3.341CC(C)[C@@H]([C@@H](O)C(O)=O)C(O)=O
ACDLabs 10.04O=C(O)C(O)C(C(=O)O)C(C)C
OpenEye OEToolkits 1.5.0CC(C)C(C(C(=O)O)O)C(=O)O
FormulaC7 H12 O5
Name3-ISOPROPYLMALIC ACID
ChEMBLCHEMBL376564
DrugBank
ZINCZINC000000902052
PDB chain3vmk Chain A Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3vmk Structural analysis of 3-isopropylmalate dehydrogenase from the obligate piezophile Shewanella benthica DB21MT-2 and the nonpiezophile Shewanella oneidensis MR-1
Resolution1.48 Å
Binding residue
(original residue number in PDB)		R97 R136 Y143 D249
Binding residue
(residue number reindexed from 1)		R103 R142 Y149 D255
Annotation score5
Enzymatic activity
Catalytic site (original residue number in PDB) Y143 K193 D225 D249 D253
Catalytic site (residue number reindexed from 1) Y149 K199 D231 D255 D259
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: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:3vmk, PDBe:3vmk, PDBj:3vmk
PDBsum3vmk
PubMed22442218
UniProtD2YZL2

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