Structure of PDB 5ou2 Chain A Binding Site BS03

Receptor Information
>5ou2 Chain A (length=330) Species: 1078020 (Mycolicibacterium thermoresistibile ATCC 19527) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VPTGGDDPTKIAMLGLTFDDVLLLPAASDVLPANADTSSQLTKKIRLKVP
LVSSAMDTVTEARMAIAMARAGGMGVLHRNLPVAEQAAQVETVKRSGGLL
VGAAVGVGDDAWERAMALRDAGVDVLVVDTAHAHNRKVLDMVHRLKTTVG
DEIEVVGGNVATRAAAAALVEAGADAVKVGVGPGSICTTRVVAGVGAPQI
TAILEAVAACAPHGVPVIADGGLQYSGDIAKALAAGASTAMLGSLLAGTA
ESPGELILVNGKQFKSYRGMGSLGAMQVPEGIEGRVPFRGPLSTVIHQLV
GGLRAAMGYTGSATIEELQQAQFVQITAAG
Ligand information
Ligand ID36Y
InChIInChI=1S/C9H7BrN2/c10-8-3-1-7(2-4-8)9-5-11-6-12-9/h1-6H,(H,11,12)
InChIKeyYLIOAWKNPLJMID-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Brc1ccc(cc1)c2c[nH]cn2
OpenEye OEToolkits 1.9.2c1cc(ccc1c2c[nH]cn2)Br
ACDLabs 12.01Brc2ccc(c1ncnc1)cc2
FormulaC9 H7 Br N2
Name4-(4-bromophenyl)-1H-imidazole
ChEMBLCHEMBL4227945
DrugBank
ZINCZINC000000459533
PDB chain5ou2 Chain A Residue 503 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5ou2 Fragment-Based Approach to Targeting Inosine-5'-monophosphate Dehydrogenase (IMPDH) from Mycobacterium tuberculosis.
Resolution1.45 Å
Binding residue
(original residue number in PDB)		A145 N173 E318
Binding residue
(residue number reindexed from 1)		A131 N159 E280
Annotation score1
Binding affinityMOAD: Ki=609uM
PDBbind-CN: -logKd/Ki=3.22,Ki=609uM
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:5ou2, PDBe:5ou2, PDBj:5ou2
PDBsum5ou2
PubMed29547284
UniProtG7CNL4

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