Structure of PDB 6d4q Chain A Binding Site BS02

Receptor Information
>6d4q 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
ESPGELILVNGKQFKSYRGMGSLGAMQVPEGIEGRVPFRGPLSTVIHQLV
GGLRAAMGYTGSATIEELQQAQFVQITAAGL
Ligand information
Ligand IDFWG
InChIInChI=1S/C21H27N3O3S/c25-21(17-6-3-1-2-4-7-17)23-12-14-24(15-13-23)28(26,27)20-9-5-8-18-16-22-11-10-19(18)20/h5,8-11,16-17H,1-4,6-7,12-15H2
InChIKeyBNXUOKAWQPMNQC-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385O=C(C1CCCCCC1)N2CCN(CC2)[S](=O)(=O)c3cccc4cnccc34
OpenEye OEToolkits 2.0.6c1cc2cnccc2c(c1)S(=O)(=O)N3CCN(CC3)C(=O)C4CCCCCC4
ACDLabs 12.01C1CN(CCN1C(=O)C2CCCCCC2)S(=O)(=O)c4c3ccncc3ccc4
FormulaC21 H27 N3 O3 S
Namecycloheptyl{4-[(isoquinolin-5-yl)sulfonyl]piperazin-1-yl}methanone
ChEMBLCHEMBL4542419
DrugBank
ZINC
PDB chain6d4q 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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PDB6d4q Synthesis and Structure-Activity relationship of 1-(5-isoquinolinesulfonyl)piperazine analogues as inhibitors of Mycobacterium tuberculosis IMPDH.
Resolution1.71 Å
Binding residue
(original residue number in PDB)		A145 T203 G285 E318
Binding residue
(residue number reindexed from 1)		A131 T189 G271 E280
Annotation score1
Binding affinityMOAD: ic50=0.83uM
PDBbind-CN: -logKd/Ki=6.08,IC50=0.83uM
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:6d4q, PDBe:6d4q, PDBj:6d4q
PDBsum6d4q
PubMed31055147
UniProtG7CNL4

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