Structure of PDB 3u6w Chain A Binding Site BS02

Receptor Information
>3u6w Chain A (length=399) Species: 83332 (Mycobacterium tuberculosis H37Rv) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
IVKPAGPPRVGQPSWNPQRASSMPVNRYRPFAEEVEPIRLRNRTWPDRVI
DRAPLWCAVDLRDGNQALIDPMSPARKRRMFDLLVRMGYKEIEVGFPSAS
QTDFDFVREIIEQGAIPDDVTIQVLTQCRPELIERTFQACSGAPRAIVHF
YNSTSILQRRVVFRANRAEVQAIATDGARKCVEQAAKYPGTQWRFEYSPE
SYTGTELEYAKQVCDAVGEVIAPTPERPIIFNLPATVEMTTPNVYADSIE
WMSRNLANRESVILSLHPHNDRGTAVAAAELGFAAGADRIEGCLFGNGER
TGNVCLVTLGLNLFSRGVDPQIDFSNIDEIRRTVEYCNQLPVHERHPYGG
DLVYTAFSGSHQDAINKGLDAMKDVDDMLWQVPYLPIDPRDVGRTYEAV
Ligand information
Ligand IDKIV
InChIInChI=1S/C5H8O3/c1-3(2)4(6)5(7)8/h3H,1-2H3,(H,7,8)
InChIKeyQHKABHOOEWYVLI-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=C(C(=O)O)C(C)C
CACTVS 3.341CC(C)C(=O)C(O)=O
OpenEye OEToolkits 1.5.0CC(C)C(=O)C(=O)O
FormulaC5 H8 O3
Name3-METHYL-2-OXOBUTANOIC ACID;
ALPHA-KETOISOVALERIC ACID;
KETOVALINE
ChEMBLCHEMBL146554
DrugBankDB04074
ZINCZINC000001532553
PDB chain3u6w Chain A Residue 427 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3u6w Removal of the C-terminal regulatory domain of alpha-isopropylmalate synthase disrupts functional substrate binding.
Resolution2.21 Å
Binding residue
(original residue number in PDB)		R80 L143 P252 T254 H285 H287
Binding residue
(residue number reindexed from 1)		R62 L125 P234 T236 H267 H269
Annotation score5
Binding affinityMOAD: Kd=120nM
PDBbind-CN: -logKd/Ki=6.92,Kd=120nM
Enzymatic activity
Enzyme Commision number 2.3.3.13: 2-isopropylmalate synthase.
Gene Ontology
Molecular Function
GO:0003824 catalytic activity
GO:0003852 2-isopropylmalate synthase activity
GO:0046912 acyltransferase activity, acyl groups converted into alkyl on transfer
Biological Process
GO:0009098 L-leucine biosynthetic process
GO:0019752 carboxylic acid metabolic process

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Molecular Function
View graph for
Biological Process
External links
PDB RCSB:3u6w, PDBe:3u6w, PDBj:3u6w
PDBsum3u6w
PubMed22352945
UniProtP9WQB3|LEU1_MYCTU 2-isopropylmalate synthase (Gene Name=leuA)

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