Structure of PDB 3hps Chain A Binding Site BS03

Receptor Information
>3hps Chain A (length=575) 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
GDLVYTAFSGSHQDAINKGLDAMKLDADAADCDVDDMLWQVPYLPIDPRD
VGRTYEAVIKGGVAYIMKTDHGLSLPRRLQIEFSQVIQKIEVSPKEMWDA
FAEEYLAPVRPLERIRQHVDAADDDGGTTSITATVKINGVETEISGSGNG
PLAAFVHALADVGFDVAVLDYYEHAMSAGDDAQAAAYVEASVTIATSKTV
WGVGIAPSITTASLRAVVSAVNRAA
Ligand information
Ligand IDCOI
InChIInChI=1S/C6H10O3/c1-4(2)3-5(7)6(8)9/h4H,3H2,1-2H3,(H,8,9)
InChIKeyBKAJNAXTPSGJCU-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C(C(=O)O)CC(C)C
OpenEye OEToolkits 1.7.6CC(C)CC(=O)C(=O)O
CACTVS 3.370CC(C)CC(=O)C(O)=O
FormulaC6 H10 O3
Name2-OXO-4-METHYLPENTANOIC ACID;
alpha-ketoisocaproic acid
ChEMBLCHEMBL445647
DrugBankDB03229
ZINCZINC000001532578
PDB chain3hps Chain A Residue 702 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3hps Probing the active site of M. tuberculosis LeuA
Resolution1.8 Å
Binding residue
(original residue number in PDB)		R80 H167 Y169 P252 T254 H285 H287
Binding residue
(residue number reindexed from 1)		R63 H150 Y152 P235 T237 H268 H270
Annotation score1
Enzymatic activity
Enzyme Commision number 2.3.3.13: 2-isopropylmalate synthase.
Gene Ontology
Molecular Function
GO:0000287 magnesium ion binding
GO:0003824 catalytic activity
GO:0003852 2-isopropylmalate synthase activity
GO:0003985 acetyl-CoA C-acetyltransferase activity
GO:0005515 protein binding
GO:0008270 zinc ion binding
GO:0016740 transferase activity
GO:0030145 manganese ion binding
GO:0030955 potassium ion binding
GO:0046872 metal ion binding
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
Cellular Component
GO:0005576 extracellular region
GO:0005737 cytoplasm
GO:0005886 plasma membrane

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:3hps, PDBe:3hps, PDBj:3hps
PDBsum3hps
PubMed
UniProtP9WQB3|LEU1_MYCTU 2-isopropylmalate synthase (Gene Name=leuA)

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