Structure of PDB 3u6w Chain B Binding Site BS01

Receptor Information
>3u6w Chain B (length=405) Species: 83332 (Mycobacterium tuberculosis H37Rv) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TIVKPAGPPRVGQPSWNPQRASSMPVNRYRPFAEEVEPIRLRNRTWPDRV
IDRAPLWCAVDLRDGNQALIDPMSPARKRRMFDLLVRMGYKEIEVGFPSA
SQTDFDFVREIIEQGAIPDDVTIQVLTQCRPELIERTFQACSGAPRAIVH
FYNSTSILQRRVVFRANRAEVQAIATDGARKCVEQAAKYPGTQWRFEYSP
ESYTGTELEYAKQVCDAVGEVIAPTPERPIIFNLPATVEMTTPNVYADSI
EWMSRNLANRESVILSLHPHNDRGTAVAAAELGFAAGADRIEGCLFGNGE
RTGNVCLVTLGLNLFSRGVDPQIDFSNIDEIRRTVEYCNQLPVHERHPYG
GDLVYTAFSGSHQDAINKGLDAMKLDADCDVDDMLWQVPYLPIDPRDVGR
TYEAV
Ligand information
Ligand IDMN
InChIInChI=1S/Mn/q+2
InChIKeyWAEMQWOKJMHJLA-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04
OpenEye OEToolkits 1.5.0		[Mn+2]
CACTVS 3.341[Mn++]
FormulaMn
NameMANGANESE (II) ION
ChEMBL
DrugBankDB06757
ZINC
PDB chain3u6w Chain B Residue 426 [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)		D81 H285 H287
Binding residue
(residue number reindexed from 1)		D64 H268 H270
Annotation score1
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

View graph for
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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