Structure of PDB 6shv Chain A Binding Site BS02

Receptor Information

>6shv Chain A (length=351) Species: 5693 (Trypanosoma cruzi)

ASMERFLSVYDEVQAFLLDQLQSKYEIDPNRARYLRIMMDTTCLGGKYFR
GMTVVNVAEGFLAVTQHDEATKERILHDACVGGWMIEFLQAHYLVEDDIM
DGSVMRRGKPCWYRFPGVTTQCAINDGIILKSWTQIMAWHYFADRPFLKD
LLCLFQKVDYATAVGQMYDVTSMCDSNKLDPEVAQPMTTDFAEFTPAIYK
RIVKYKTTFYTYLLPLVMGLLVSEAAASVEMNLVERVAHLIGEYFQVQDD
VMDCFTPPGTDIEDAKCSWLAVTFLGKANAAQVAEFKANYGEKDPAKVAV
VKRLYSKANLQADFAAYEAEVVREVESLIEQLKVKSPTFAESVAVVWEKT
H

Ligand information

• Ligand ID: LDW
• InChI: InChI=1S/C11H9FN2O/c12-8-1-3-9(4-2-8)15-10-5-6-11(13)14-7-10/h1-7H,(H2,13,14)
• InChIKey: GJYQBDCLIHYVSB-UHFFFAOYSA-N
• SMILES:
  OpenEye OEToolkits 2.0.7: c1cc(ccc1Oc2ccc(nc2)N)F
  CACTVS 3.385: Nc1ccc(Oc2ccc(F)cc2)cn1
• Formula: C11 H9 F N2 O
• Name: 5-(4-fluoranylphenoxy)pyridin-2-amine
• ZINC: ZINC000019869091
• PDB chain: 6shv Chain A Residue 402

Receptor-Ligand Complex Structure

Structure summary

• PDB: 6shv Targeting farnesyl pyrophosphate synthase of Trypanosoma cruzi by fragment-based lead discovery
• Resolution: 1.808 Å
• Binding residue (original residue number in PDB): L19 D20 Q23 I28 D29 P30 A33
• Binding residue (residue number reindexed from 1): L18 D19 Q22 I27 D28 P29 A32
• Annotation score: 1

Enzymatic activity

• Catalytic site (original residue number in PDB): K48 H93 D98 D102 R107 D170 K207 F246 D250 D251
• Catalytic site (residue number reindexed from 1): K47 H92 D97 D101 R106 D169 K206 F245 D249 D250

Gene Ontology

Molecular Function

• GO:0004659 prenyltransferase activity
• GO:0016765 transferase activity, transferring alkyl or aryl (other than methyl) groups

Biological Process

• GO:0008299 isoprenoid biosynthetic process

External links

• PDB: RCSB:6shv, PDBe:6shv, PDBj:6shv
• PDBsum: 6shv
• UniProt: Q8WS26