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Structure of PDB 1yhm Chain B Binding Site BS03

Receptor Information
>1yhm Chain B (length=362) Species: 5693 (Trypanosoma cruzi) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MASMERFLSVYDEVQAFLLDQLQSKYEIDPNRARYLRIMMDTTCLGGKYF
RGMTVVNVAEGFLAVTQHDEATKERILHDACVGGWMIEFLQAHYLVEDDI
MDGSVMRRGKPCWYRFPGVTTQCAINDGIILKSWTQIMAWHYFADRPFLK
DLLCLFQKVDYATAVGQMYDVTSMCDSNKLDPEVAQPMTTDFAEFTPAIY
KRIVKYKTTFYTYLLPLVMGLFVSEAAASVEMNLVERVAHLIGEYFQVQD
DVMDCFTPPEQLGKVGTDIEDAKCSWLAVTFLGKANAAQVAEFKANYGDK
DPAKVAVVKRLYSEANLQADFAAYEAEVVREVESLIEQLKVKSPTFAESV
AVVWEKTHKRKK
Ligand information
Ligand IDAHD
InChIInChI=1S/C4H13NO7P2/c5-3-1-2-4(6,13(7,8)9)14(10,11)12/h6H,1-3,5H2,(H2,7,8,9)(H2,10,11,12)/p-4
InChIKeyOGSPWJRAVKPPFI-UHFFFAOYSA-J
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.2C(CC(O)(P(=O)([O-])[O-])P(=O)([O-])[O-])CN
CACTVS 3.370NCCCC(O)([P]([O-])([O-])=O)[P]([O-])([O-])=O
ACDLabs 12.01[O-]P([O-])(=O)C(O)(CCCN)P(=O)([O-])[O-]
FormulaC4 H9 N O7 P2
Name4-AMINO-1-HYDROXYBUTANE-1,1-DIYLDIPHOSPHONATE;
ALENDRONATE;
FOSAMAX (TM)
ChEMBL
DrugBank
ZINC
PDB chain1yhm Chain B Residue 1901 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1yhm Structure and mechanism of the farnesyl diphosphate synthase from Trypanosoma cruzi: Implications for drug design.
Resolution2.5 Å
Binding residue
(original residue number in PDB)
R107 K207 D250 K264
Binding residue
(residue number reindexed from 1)
R107 K207 D250 K264
Annotation score1
Binding affinityMOAD: ic50=147uM
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) K48 H93 D98 D102 R107 D170 K207 F246 D250 D251
Enzyme Commision number 2.5.1.10: (2E,6E)-farnesyl diphosphate synthase.
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

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Molecular Function

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Biological Process
External links

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