Structure of PDB 4zqn Chain A Binding Site BS02

Receptor Information
>4zqn Chain A (length=353) Species: 83332 (Mycobacterium tuberculosis H37Rv) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DPVPTGGDDPHKVAMLGLTFDDVLLLPAASDVVPATADTSSQLTKKIRLK
VPLVSSAMDTVTESRMAIAMARAGGMGVLHRNLPVAEQAGQVEMVKRSGG
LLVGAAVGVGGDAWVRAMMLVDAGVDVLVVDTAHAHNRLVLDMVGKLKSE
VGDRVEVVGGNVATRSAAAALVDAGADAVKVGVGPGSICTTRVVAGVGAP
QITAILEAVAACRPAGVPVIADGGLQYSGDIAKALAAGASTAMLGSLLAG
TAEAPGELIFVNGKQYKSYRGMGSLGAMRDKLVPEGIEGRVPFRGPLSSV
IHQLTGGLRAAMGYTGSPTIEVLQQAQFVRITPAGLKESHPHDVAMTVEA
PNY
Ligand information
Ligand ID4QO
InChIInChI=1S/C22H26ClN3O2/c1-14(2)15-8-7-9-16(12-15)22(3,4)25-21(28)24-17-10-11-19(23)18(13-17)20(27)26(5)6/h7-13H,1H2,2-6H3,(H2,24,25,28)
InChIKeyORLSJKGKUHETDK-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2CC(=C)c1cccc(c1)C(C)(C)NC(=O)Nc2ccc(c(c2)C(=O)N(C)C)Cl
CACTVS 3.385CN(C)C(=O)c1cc(NC(=O)NC(C)(C)c2cccc(c2)C(C)=C)ccc1Cl
ACDLabs 12.01c2c(NC(NC(C)(C)c1cc(ccc1)/C(C)=C)=O)cc(C(=O)N(C)C)c(c2)Cl
FormulaC22 H26 Cl N3 O2
Name2-chloro-N,N-dimethyl-5-[({2-[3-(prop-1-en-2-yl)phenyl]propan-2-yl}carbamoyl)amino]benzamide
ChEMBLCHEMBL2178656
DrugBank
ZINCZINC000095574620
PDB chain4zqn Chain A Residue 602 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB4zqn Mycobacterium tuberculosis IMPDH in Complexes with Substrates, Products and Antitubercular Compounds.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		A285 H286 N289 G425 E458
Binding residue
(residue number reindexed from 1)		A133 H134 N137 G273 E285
Annotation score1
Binding affinityMOAD: Ki=17nM
Enzymatic activity
Enzyme Commision number 1.1.1.205: IMP dehydrogenase.
Gene Ontology
Molecular Function
GO:0003824 catalytic activity
GO:0003938 IMP dehydrogenase activity
GO:0016491 oxidoreductase activity
Biological Process
GO:0006164 purine nucleotide biosynthetic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:4zqn, PDBe:4zqn, PDBj:4zqn
PDBsum4zqn
PubMed26440283
UniProtP9WKI7|IMDH_MYCTU Inosine-5'-monophosphate dehydrogenase (Gene Name=guaB)

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