Structure of PDB 6d4v Chain A Binding Site BS02

Receptor Information
>6d4v 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 IDFWM
InChIInChI=1S/C21H27N3O3S/c25-21(15-17-5-2-1-3-6-17)23-11-13-24(14-12-23)28(26,27)20-8-4-7-18-16-22-10-9-19(18)20/h4,7-10,16-17H,1-3,5-6,11-15H2
InChIKeyCUMYYEWYWPAOFL-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01C1CN(CCN1C(=O)CC2CCCCC2)S(=O)(=O)c4c3ccncc3ccc4
CACTVS 3.385O=C(CC1CCCCC1)N2CCN(CC2)[S](=O)(=O)c3cccc4cnccc34
OpenEye OEToolkits 2.0.6c1cc2cnccc2c(c1)S(=O)(=O)N3CCN(CC3)C(=O)CC4CCCCC4
FormulaC21 H27 N3 O3 S
Name2-cyclohexyl-1-{4-[(isoquinolin-5-yl)sulfonyl]piperazin-1-yl}ethan-1-one
ChEMBLCHEMBL4513396
DrugBank
ZINC
PDB chain6d4v Chain A Residue 402 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6d4v Synthesis and Structure-Activity relationship of 1-(5-isoquinolinesulfonyl)piperazine analogues as inhibitors of Mycobacterium tuberculosis IMPDH.
Resolution2.02 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: ic50=0.23uM
PDBbind-CN: -logKd/Ki=6.64,IC50=0.23uM
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:6d4v, PDBe:6d4v, PDBj:6d4v
PDBsum6d4v
PubMed31055147
UniProtG7CNL4

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