Structure of PDB 3hq1 Chain A Binding Site BS01

Receptor Information
>3hq1 Chain A (length=573) 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
PLAAFVHALADVGFDVAVLDYYEHAMSAGDDAQAAAYVEASVTISKTVWG
VGIAPSITTASLRAVVSAVNRAA
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 chain3hq1 Chain A Residue 701 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3hq1 Probing the active site of M. tuberculosis LeuA
Resolution1.7 Å
Binding residue
(original residue number in PDB)		D81 H285 H287 N321
Binding residue
(residue number reindexed from 1)		D64 H268 H270 N304
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

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:3hq1, PDBe:3hq1, PDBj:3hq1
PDBsum3hq1
PubMed
UniProtP9WQB3|LEU1_MYCTU 2-isopropylmalate synthase (Gene Name=leuA)

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