Structure of PDB 5j5r Chain A Binding Site BS01

Receptor Information
>5j5r Chain A (length=332) 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
AESPGELILVNGKQFKSYRGMGSLGAMQVPEGIEGRVPFRGPLSTVIHQL
VGGLRAAMGYTGSATIEELQQAQFVQITAAGL
Ligand information
Ligand ID6G1
InChIInChI=1S/C20H25N3O3S/c24-20(16-5-2-1-3-6-16)22-11-13-23(14-12-22)27(25,26)19-8-4-7-17-15-21-10-9-18(17)19/h4,7-10,15-16H,1-3,5-6,11-14H2
InChIKeyRQGSIJUNMAAIRB-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385O=C(C1CCCCC1)N2CCN(CC2)[S](=O)(=O)c3cccc4cnccc34
ACDLabs 12.01C1CN(CCN1C(=O)C2CCCCC2)S(=O)(=O)c4c3ccncc3ccc4
OpenEye OEToolkits 2.0.4c1cc2cnccc2c(c1)S(=O)(=O)N3CCN(CC3)C(=O)C4CCCCC4
FormulaC20 H25 N3 O3 S
Namecyclohexyl{4-[(isoquinolin-5-yl)sulfonyl]piperazin-1-yl}methanone
ChEMBLCHEMBL4457622
DrugBank
ZINC
PDB chain5j5r Chain A Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5j5r The Inosine Monophosphate Dehydrogenase, GuaB2, Is a Vulnerable New Bactericidal Drug Target for Tuberculosis.
Resolution1.6 Å
Binding residue
(original residue number in PDB)		T203 G285 E318
Binding residue
(residue number reindexed from 1)		T190 G272 E281
Annotation score1
Binding affinityMOAD: Ki=130nM
PDBbind-CN: -logKd/Ki=6.89,Ki=130nM
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:5j5r, PDBe:5j5r, PDBj:5j5r
PDBsum5j5r
PubMed27726334
UniProtG7CNL4

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