Structure of PDB 4e1e Chain A

Receptor sequence

>4e1eA (length=361) Species: 5693 (Trypanosoma cruzi)

ASMERFLSVYDEVQAFLLDQLQSKYEIDPNRARYLRIMMDTTCLGGKYFR
GMTVVNVAEGFLAVTQHDEATKERILHDACVGGWMIEFLQAHYLVEDDIM
DGSVMRRGKPCWYRFPGVTTQCAINDGIILKSWTQIMAWHYFADRPFLKD
LLCLFQKVDYATAVGQMYDVTSMCDSNKLDPEVAQPMTTDFAEFTPAIYK
RIVKYKTTFYTYLLPLVMGLFVSEAAASVEMNLVERVAHLIGEYFQVQDD
VMDCFTPPEQLGKVGTDIEDAKCSWLAVTFLGKANAAQVAEFKANYGDKD
PAKVAVVKRLYSEANLQADFAAYEAEVVREVESLIEQLKVKSPTFAESVA
VVWEKTHKRKK

3D structure

• PDB: 4e1e Design, synthesis, calorimetry, and crystallographic analysis of 2-alkylaminoethyl-1,1-bisphosphonates as inhibitors of Trypanosoma cruzi farnesyl diphosphate synthase.
• Chain: A
• Resolution: 2.65 Å

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
• Enzyme Commision number: 2.5.1.10: (2E,6E)-farnesyl diphosphate synthase.

Interaction with ligand

Site #	Ligand	Ligand chain	Binding residues on receptor (original residue number in PDB)	Binding residues on receptor (residue number reindexed from 1)	Binding affinity
BS01	MG	A	D98 D102	D97 D101
BS02	MG	A	D98 D102	D97 D101
BS03	0MW	A	Y94 D98 R107 Q167 K207 D250 K264	Y93 D97 R106 Q166 K206 D249 K263	PDBbind-CN: -logKd/Ki=6.31,IC50=490nM
BS04	IPE	A	K48 R51 Q91 R108 F246 D250	K47 R50 Q90 R107 F245 D249

Gene Ontology

Molecular Function

• GO:0004161 dimethylallyltranstransferase activity
• GO:0004337 geranyltranstransferase activity
• GO:0004659 prenyltransferase activity
• GO:0016740 transferase activity
• GO:0016765 transferase activity, transferring alkyl or aryl (other than methyl) groups
• GO:0046872 metal ion binding

Biological Process

• GO:0008299 isoprenoid biosynthetic process
• GO:0045337 farnesyl diphosphate biosynthetic process

Cellular Component

• GO:0005737 cytoplasm

External links

• PDB: RCSB:4e1e, PDBe:4e1e, PDBj:4e1e
• PDBsum: 4e1e
• PubMed: 22715997
• UniProt: Q95WL3