Structure of PDB 5upv Chain A Binding Site BS02

Receptor Information
>5upv Chain A (length=352) Species: 83332 (Mycobacterium tuberculosis H37Rv) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TDPVPTGGDDPHKVAMLGLTFDDVLLLPAASDVVPATADTSSQLTKKIRL
KVPLVSSAMDTVTESRMAIAMARAGGMGVLHRNLPVAEQAGQVEMVKRSG
GLLVGAAVGVGGDAWVRAMMLVDAGVDVLVVDTAHAHNRLVLDMVGKLKS
EVGDRVEVVGGNVATRSAAAALVDAGADAVKVGVGPGSICTTRVVAGVGA
PQITAILEAVAACRPAGVPVIADGGLQYSGDIAKALAAGASTAMLGSLLA
GTAEAPGELIFVNGKQYKSYRGMGSLGAMRLVPEGIEGRVPFRGPLSSVI
HQLTGGLRAAMGYTGSPTIEVLQQAQFVRITPAGLKESHPHDVAMTVEAP
NY
Ligand information
Ligand ID8KV
InChIInChI=1S/C19H19N3O3/c1-13(21-19(23)22-15-6-4-3-5-7-15)14-8-9-16(17(10-14)24-2)18-11-20-12-25-18/h3-13H,1-2H3,(H2,21,22,23)/t13-/m0/s1
InChIKeyUDNLNRJCNHAFEZ-ZDUSSCGKSA-N
SMILES
SoftwareSMILES
CACTVS 3.385COc1cc(ccc1c2ocnc2)[C@H](C)NC(=O)Nc3ccccc3
ACDLabs 12.01c3(NC(NC(C)c1cc(OC)c(cc1)c2cnco2)=O)ccccc3
CACTVS 3.385COc1cc(ccc1c2ocnc2)[CH](C)NC(=O)Nc3ccccc3
OpenEye OEToolkits 2.0.6CC(c1ccc(c(c1)OC)c2cnco2)NC(=O)Nc3ccccc3
OpenEye OEToolkits 2.0.6C[C@@H](c1ccc(c(c1)OC)c2cnco2)NC(=O)Nc3ccccc3
FormulaC19 H19 N3 O3
NameN-{(1S)-1-[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]ethyl}-N'-phenylurea
ChEMBL
DrugBank
ZINCZINC000584905513
PDB chain5upv Chain A Residue 602 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5upv Crystal Structure of the Catalytic Domain of the Inosine Monophosphate Dehydrogenase from Mycobacterium tuberculosis In the presence of G36
Resolution1.63 Å
Binding residue
(original residue number in PDB)		M424 G425 L455 E458
Binding residue
(residue number reindexed from 1)		M273 G274 L281 E284
Annotation score1
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

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Molecular Function
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Biological Process
External links
PDB RCSB:5upv, PDBe:5upv, PDBj:5upv
PDBsum5upv
PubMed
UniProtP9WKI7|IMDH_MYCTU Inosine-5'-monophosphate dehydrogenase (Gene Name=guaB)

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