Structure of PDB 5ou1 Chain A Binding Site BS02

Receptor Information
>5ou1 Chain A (length=331) 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
ESPGELILVNGKQFKSYRGMGSLGAMQLVPEGIEGRVPFRGPLSTVIHQL
VGGLRAAMGYTGSATIEELQQAQFVQITAAG
Ligand information
Ligand IDAUQ
InChIInChI=1S/C16H16INO3/c1-11(21-15-9-7-14(20-2)8-10-15)16(19)18-13-5-3-12(17)4-6-13/h3-11H,1-2H3,(H,18,19)/t11-/m0/s1
InChIKeyOTYVYTRAYJQPRW-NSHDSACASA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6C[C@@H](C(=O)Nc1ccc(cc1)I)Oc2ccc(cc2)OC
CACTVS 3.385COc1ccc(O[C@@H](C)C(=O)Nc2ccc(I)cc2)cc1
CACTVS 3.385COc1ccc(O[CH](C)C(=O)Nc2ccc(I)cc2)cc1
OpenEye OEToolkits 2.0.6CC(C(=O)Nc1ccc(cc1)I)Oc2ccc(cc2)OC
FormulaC16 H16 I N O3
Name(2~{S})-~{N}-(4-iodophenyl)-2-(4-methoxyphenoxy)propanamide
ChEMBL
DrugBank
ZINCZINC000002848101
PDB chain5ou1 Chain A Residue 502 [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]
PDB5ou1 Fragment-Based Approach to Targeting Inosine-5'-monophosphate Dehydrogenase (IMPDH) from Mycobacterium tuberculosis.
Resolution1.78 Å
Binding residue
(original residue number in PDB)		A145 G285 E318
Binding residue
(residue number reindexed from 1)		A131 G271 E281
Annotation score1
Binding affinityMOAD: Ki=0.86uM
PDBbind-CN: -logKd/Ki=6.07,Ki=0.86uM
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:5ou1, PDBe:5ou1, PDBj:5ou1
PDBsum5ou1
PubMed29547284
UniProtG7CNL4

[Back to BioLiP]