Structure of PDB 5k4z Chain A Binding Site BS02

Receptor Information

>5k4z Chain A (length=332) Species: 1797 (Mycolicibacterium thermoresistibile)

VPTGGDDPTKIAMLGLTFDDVLLLPAASDVLPANADTSSQLTKKIRLKVP
LVSSAMDTVTEARMAIAMARAGGMGVLHRNLPVAEQAAQVETVKRSGGLL
VGAAVGVGDDAWERAMALRDAGVDVLVVDTAHAHNRKVLDMVHRLKTTVG
DEIEVVGGNVATRAAAAALVEAGADAVKVGVGPGSICTTRVVAGVGAPQI
TAILEAVAACAPHGVPVIADGGLQYSGDIAKALAAGASTAMLGSLLAGTA
ESPGELILVNGKQFKSYRGMGSLGAMQLVPEGIEGRVPFRGPLSTVIHQL
VGGLRAAMGYTGSATIEELQQAQFVQITAAGL

Ligand information

• Ligand ID: 6Q8
• InChI: InChI=1S/C20H18FN5O3S/c1-11-18(20(27)24-15-7-4-14(21)5-8-15)23-12(2)19(11)30(28,29)26-16-6-3-13-10-22-25-17(13)9-16/h3-10,23,26H,1-2H3,(H,22,25)(H,24,27)
• InChIKey: LWWWROAXBQFQIU-UHFFFAOYSA-N
• SMILES:
  OpenEye OEToolkits 2.0.5: Cc1c(c([nH]c1C(=O)Nc2ccc(cc2)F)C)S(=O)(=O)Nc3ccc4c[nH]nc4c3
  CACTVS 3.385: Cc1[nH]c(c(C)c1[S](=O)(=O)Nc2ccc3c[nH]nc3c2)C(=O)Nc4ccc(F)cc4
• Formula: C20 H18 F N5 O3 S
• Name: ~{N}-(4-fluorophenyl)-4-(2~{H}-indazol-6-ylsulfamoyl)-3,5-dimethyl-1~{H}-pyrrole-2-carboxamide
• ZINC: ZINC000584904741
• PDB chain: 5k4z Chain A Residue 402

Receptor-Ligand Complex Structure

Structure summary

• PDB: 5k4z Essential but Not Vulnerable: Indazole Sulfonamides Targeting Inosine Monophosphate Dehydrogenase as Potential Leads against Mycobacterium tuberculosis.
• Resolution: 1.64 Å
• Binding residue (original residue number in PDB): T144 A145 N149 V195 M284 G285 E318
• Binding residue (residue number reindexed from 1): T130 A131 N135 V181 M270 G271 E281
• Annotation score: 1
• Binding affinity: MOAD: Kd=0.7uM
  PDBbind-CN: -logKd/Ki=6.15,Kd=0.7uM

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

External links

• PDB: RCSB:5k4z, PDBe:5k4z, PDBj:5k4z
• PDBsum: 5k4z
• PubMed: 27704782
• UniProt: G7CNL4