Structure of PDB 6d4r Chain A Binding Site BS02

Receptor Information
>6d4r Chain A (length=332) 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
VGGLRAAMGYTGSATIEELQQAQFVQITAAGL
Ligand information
Ligand IDFWY
InChIInChI=1S/C20H19N4O5S/c25-20(15-3-1-5-17(13-15)24(26)27)22-9-11-23(12-10-22)30(28,29)19-6-2-4-16-14-21-8-7-18(16)19/h1-8,13-14H,9-12H2,(H,26,27)/q+1
InChIKeyJQYQEKDPLZLZII-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385O[N+](=O)c1cccc(c1)C(=O)N2CCN(CC2)[S](=O)(=O)c3cccc4cnccc34
OpenEye OEToolkits 2.0.6c1cc(cc(c1)[N+](=O)O)C(=O)N2CCN(CC2)S(=O)(=O)c3cccc4c3ccnc4
ACDLabs 12.01C(N1CCN(CC1)S(c2cccc3c2ccnc3)(=O)=O)(c4cccc([N+](O)=O)c4)=O
FormulaC20 H19 N4 O5 S
Namehydroxy(3-{4-[(isoquinolin-5-yl)sulfonyl]piperazine-1-carbonyl}phenyl)oxoammonium
ChEMBL
DrugBank
ZINC
PDB chain6d4r 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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PDB6d4r Synthesis and Structure-Activity relationship of 1-(5-isoquinolinesulfonyl)piperazine analogues as inhibitors of Mycobacterium tuberculosis IMPDH.
Resolution1.34 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=1.1uM
PDBbind-CN: -logKd/Ki=5.96,IC50=1.1uM
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:6d4r, PDBe:6d4r, PDBj:6d4r
PDBsum6d4r
PubMed31055147
UniProtG7CNL4

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