Structure of PDB 5ou3 Chain A Binding Site BS02

Receptor Information
>5ou3 Chain A (length=333) Species: 1078020 (Mycolicibacterium thermoresistibile ATCC 19527) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PVPTGGDDPTKIAMLGLTFDDVLLLPAASDVLPANADTSSQLTKKIRLKV
PLVSSAMDTVTEARMAIAMARAGGMGVLHRNLPVAEQAAQVETVKRSGGL
LVGAAVGVGDDAWERAMALRDAGVDVLVVDTAHAHNRKVLDMVHRLKTTV
GDEIEVVGGNVATRAAAAALVEAGADAVKVGVGPGSICTTRVVAGVGAPQ
ITAILEAVAACAPHGVPVIADGGLQYSGDIAKALAAGASTAMLGSLLAGT
AESPGELILVNGKQFKSYRGMGSLGAMQGVPEGIEGRVPFRGPLSTVIHQ
LVGGLRAAMGYTGSATIEELQQAQFVQITAAGL
Ligand information
Ligand IDAUN
InChIInChI=1S/C22H20BrN5O2/c1-14(30-18-9-5-16(6-10-18)20-12-28(2)13-25-20)21(29)27-22-24-11-19(26-22)15-3-7-17(23)8-4-15/h3-14H,1-2H3,(H2,24,26,27,29)/t14-/m0/s1
InChIKeyNCECUTFKDWLGRR-AWEZNQCLSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6C[C@@H](C(=O)Nc1[nH]c(cn1)c2ccc(cc2)Br)Oc3ccc(cc3)c4cn(cn4)C
CACTVS 3.385C[CH](Oc1ccc(cc1)c2cn(C)cn2)C(=O)Nc3[nH]c(cn3)c4ccc(Br)cc4
OpenEye OEToolkits 2.0.6CC(C(=O)Nc1[nH]c(cn1)c2ccc(cc2)Br)Oc3ccc(cc3)c4cn(cn4)C
CACTVS 3.385C[C@H](Oc1ccc(cc1)c2cn(C)cn2)C(=O)Nc3[nH]c(cn3)c4ccc(Br)cc4
FormulaC22 H20 Br N5 O2
Name(2~{S})-~{N}-[5-(4-bromophenyl)-1~{H}-imidazol-2-yl]-2-[4-(1-methylimidazol-4-yl)phenoxy]propanamide
ChEMBLCHEMBL4227006
DrugBank
ZINC
PDB chain5ou3 Chain A Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB5ou3 Fragment-Based Approach to Targeting Inosine-5'-monophosphate Dehydrogenase (IMPDH) from Mycobacterium tuberculosis.
Resolution1.6 Å
Binding residue
(original residue number in PDB)		D143 H146 N173 G285 E318
Binding residue
(residue number reindexed from 1)		D130 H133 N160 G272 E282
Annotation score1
Binding affinityMOAD: Ki=0.61uM
PDBbind-CN: -logKd/Ki=6.21,Ki=0.61uM
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:5ou3, PDBe:5ou3, PDBj:5ou3
PDBsum5ou3
PubMed29547284
UniProtG7CNL4

[Back to BioLiP]