Structure of PDB 6d4u Chain A Binding Site BS02

Receptor Information
>6d4u Chain A (length=330) 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
ESPGELILVNGKQFKSYRGMGSLGAMQVPEGIEGRVPFRGPLSTVIHQLV
GGLRAAMGYTGSATIEELQQAQFVQITAAG
Ligand information
Ligand IDFWP
InChIInChI=1S/C23H25N3O5S/c1-30-19-7-6-17(21(15-19)31-2)14-23(27)25-10-12-26(13-11-25)32(28,29)22-5-3-4-18-16-24-9-8-20(18)22/h3-9,15-16H,10-14H2,1-2H3
InChIKeyMEHDVSZDAVOOKI-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385COc1ccc(CC(=O)N2CCN(CC2)[S](=O)(=O)c3cccc4cnccc34)c(OC)c1
OpenEye OEToolkits 2.0.6COc1ccc(c(c1)OC)CC(=O)N2CCN(CC2)S(=O)(=O)c3cccc4c3ccnc4
ACDLabs 12.01C1CN(CCN1C(Cc2c(cc(OC)cc2)OC)=O)S(=O)(=O)c4c3ccncc3ccc4
FormulaC23 H25 N3 O5 S
Name2-(2,4-dimethoxyphenyl)-1-{4-[(isoquinolin-5-yl)sulfonyl]piperazin-1-yl}ethan-1-one
ChEMBLCHEMBL4467164
DrugBank
ZINC
PDB chain6d4u 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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PDB6d4u Synthesis and Structure-Activity relationship of 1-(5-isoquinolinesulfonyl)piperazine analogues as inhibitors of Mycobacterium tuberculosis IMPDH.
Resolution1.7 Å
Binding residue
(original residue number in PDB)		A145 H146 T203 G285 E318
Binding residue
(residue number reindexed from 1)		A131 H132 T189 G271 E280
Annotation score1
Binding affinityMOAD: ic50=1.98uM
PDBbind-CN: -logKd/Ki=5.70,IC50=1.98uM
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:6d4u, PDBe:6d4u, PDBj:6d4u
PDBsum6d4u
PubMed31055147
UniProtG7CNL4

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