Structure of PDB 6d4t Chain A Binding Site BS02

Receptor Information
>6d4t 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 IDFWS
InChIInChI=1S/C22H22N4O5S/c1-15-13-25(32(28,29)21-4-2-3-16-12-23-8-7-18(16)21)9-10-26(15)22(27)24-17-5-6-19-20(11-17)31-14-30-19/h2-8,11-12,15H,9-10,13-14H2,1H3,(H,24,27)/t15-/m0/s1
InChIKeyJSXIXDYOQGCEHK-HNNXBMFYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01c15OCOc1ccc(NC(N2C(C)CN(CC2)S(c4c3ccncc3ccc4)(=O)=O)=O)c5
CACTVS 3.385C[C@H]1CN(CCN1C(=O)Nc2ccc3OCOc3c2)[S](=O)(=O)c4cccc5cnccc45
CACTVS 3.385C[CH]1CN(CCN1C(=O)Nc2ccc3OCOc3c2)[S](=O)(=O)c4cccc5cnccc45
OpenEye OEToolkits 2.0.6C[C@H]1CN(CCN1C(=O)Nc2ccc3c(c2)OCO3)S(=O)(=O)c4cccc5c4ccnc5
OpenEye OEToolkits 2.0.6CC1CN(CCN1C(=O)Nc2ccc3c(c2)OCO3)S(=O)(=O)c4cccc5c4ccnc5
FormulaC22 H22 N4 O5 S
Name(2S)-N-(2H-1,3-benzodioxol-5-yl)-4-[(isoquinolin-5-yl)sulfonyl]-2-methylpiperazine-1-carboxamide
ChEMBL
DrugBank
ZINC
PDB chain6d4t 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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PDB6d4t Synthesis and Structure-Activity relationship of 1-(5-isoquinolinesulfonyl)piperazine analogues as inhibitors of Mycobacterium tuberculosis IMPDH.
Resolution1.54 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 affinityMOAD: ic50=0.12uM
PDBbind-CN: -logKd/Ki=6.92,IC50=0.12uM
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:6d4t, PDBe:6d4t, PDBj:6d4t
PDBsum6d4t
PubMed31055147
UniProtG7CNL4

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