Structure of PDB 5k4x Chain A Binding Site BS01

Receptor Information
>5k4x Chain A (length=330) Species: 1797 (Mycolicibacterium thermoresistibile) [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 ID6Q9
InChIInChI=1S/C12H13N5O2S/c1-7-12(8(2)15-14-7)20(18,19)17-10-4-3-9-6-13-16-11(9)5-10/h3-6,17H,1-2H3,(H,13,16)(H,14,15)
InChIKeyZPEANOFCXGJMGS-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Cc1[nH]nc(C)c1[S](=O)(=O)Nc2ccc3c[nH]nc3c2
OpenEye OEToolkits 2.0.5Cc1c(c(n[nH]1)C)S(=O)(=O)Nc2ccc3c[nH]nc3c2
FormulaC12 H13 N5 O2 S
Name~{N}-(2~{H}-indazol-6-yl)-3,5-dimethyl-1~{H}-pyrazole-4-sulfonamide
ChEMBLCHEMBL2098015
DrugBank
ZINC
PDB chain5k4x Chain A Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5k4x Essential but Not Vulnerable: Indazole Sulfonamides Targeting Inosine Monophosphate Dehydrogenase as Potential Leads against Mycobacterium tuberculosis.
Resolution1.37 Å
Binding residue
(original residue number in PDB)		A145 V195 M284 G285
Binding residue
(residue number reindexed from 1)		A131 V181 M270 G271
Annotation score1
Binding affinityMOAD: ic50=0.38uM
PDBbind-CN: -logKd/Ki=6.42,IC50=0.38uM
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:5k4x, PDBe:5k4x, PDBj:5k4x
PDBsum5k4x
PubMed27704782
UniProtG7CNL4

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