Structure of PDB 6d4w Chain A Binding Site BS02

Receptor Information
>6d4w 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 IDFWJ
InChIInChI=1S/C21H20FN3O3S/c22-18-6-4-16(5-7-18)14-21(26)24-10-12-25(13-11-24)29(27,28)20-3-1-2-17-15-23-9-8-19(17)20/h1-9,15H,10-14H2
InChIKeyMVUOZWVYTYXUCV-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1cc2cnccc2c(c1)S(=O)(=O)N3CCN(CC3)C(=O)Cc4ccc(cc4)F
CACTVS 3.385Fc1ccc(CC(=O)N2CCN(CC2)[S](=O)(=O)c3cccc4cnccc34)cc1
ACDLabs 12.01C1CN(CCN1C(Cc2ccc(F)cc2)=O)S(c4c3ccncc3ccc4)(=O)=O
FormulaC21 H20 F N3 O3 S
Name2-(4-fluorophenyl)-1-{4-[(isoquinolin-5-yl)sulfonyl]piperazin-1-yl}ethan-1-one
ChEMBLCHEMBL4514261
DrugBank
ZINC
PDB chain6d4w 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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PDB6d4w Synthesis and Structure-Activity relationship of 1-(5-isoquinolinesulfonyl)piperazine analogues as inhibitors of Mycobacterium tuberculosis IMPDH.
Resolution1.8 Å
Binding residue
(original residue number in PDB)		A145 T203 G285 E318
Binding residue
(residue number reindexed from 1)		A131 T189 G271 E281
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=5.25,IC50=5.6uM
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:6d4w, PDBe:6d4w, PDBj:6d4w
PDBsum6d4w
PubMed31055147
UniProtG7CNL4

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