Structure of PDB 2g4o Chain A Binding Site BS01

Receptor Information
>2g4o Chain A (length=337) Species: 1773 (Mycobacterium tuberculosis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MSKLAIIAGDGIGPEVTAEAVKVLDAVVPGVQKTSYDLGARRFHATGEVL
PDSVVAELRNHDAILLGAIGDPSVPSGVLERGLLLRLRFELDHHINLRPA
RLYPGVASPLSGNPGIDFVVVREGTEGPYTGNGGAIRVGTPNEVATEVSV
NTAFGVRRVVADAFERARRRRKHLTLVHKTNVLTFAGGLWLRTVDEVGEC
YPDVEVAYQHVDAATIHMITDPGRFDVIVTDNLFGDIITDLAAAVCGGIG
LAASGNIDATRANPSMFEPVHGSAPDIAGQGIADPTAAIMSVALLLSHLG
EHDAAARVDRAVEAHLATRGSERLATSDVGERIAAAL
Ligand information
Ligand IDSO4
InChIInChI=1S/H2O4S/c1-5(2,3)4/h(H2,1,2,3,4)/p-2
InChIKeyQAOWNCQODCNURD-UHFFFAOYSA-L
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0[O-]S(=O)(=O)[O-]
CACTVS 3.341[O-][S]([O-])(=O)=O
ACDLabs 10.04[O-]S([O-])(=O)=O
FormulaO4 S
NameSULFATE ION
ChEMBL
DrugBankDB14546
ZINC
PDB chain2g4o Chain A Residue 802 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2g4o On the routine use of soft X-rays in macromolecular crystallography. Part IV. Efficient determination of anomalous substructures in biomacromolecules using longer X-ray wavelengths.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		E47 L49 P50
Binding residue
(residue number reindexed from 1)		E48 L50 P51
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) Y128 K178 D211 D235 D239
Catalytic site (residue number reindexed from 1) Y129 K179 D212 D236 D240
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:0005515 protein binding
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

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:2g4o, PDBe:2g4o, PDBj:2g4o
PDBsum2g4o
PubMed17327674
UniProtP9WKK9|LEU3_MYCTU 3-isopropylmalate dehydrogenase (Gene Name=leuB)

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