Structure of PDB 4dwg Chain A Binding Site BS03

Receptor Information
>4dwg Chain A (length=361) 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
AVVWEKTHKRK
Ligand information
Ligand ID0M8
InChIInChI=1S/C9H23NO6P2/c1-2-3-4-5-6-7-10-8-9(17(11,12)13)18(14,15)16/h9-10H,2-8H2,1H3,(H2,11,12,13)(H2,14,15,16)
InChIKeyWRMHTOUCTOHPIY-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6CCCCCCCNCC(P(=O)(O)O)P(=O)(O)O
CACTVS 3.370CCCCCCCNCC([P](O)(O)=O)[P](O)(O)=O
ACDLabs 12.01O=P(O)(O)C(CNCCCCCCC)P(=O)(O)O
FormulaC9 H23 N O6 P2
Name[2-(heptylamino)ethane-1,1-diyl]bis(phosphonic acid)
ChEMBLCHEMBL261473
DrugBank
ZINCZINC000036176055
PDB chain4dwg Chain A Residue 404 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4dwg Design, synthesis, calorimetry, and crystallographic analysis of 2-alkylaminoethyl-1,1-bisphosphonates as inhibitors of Trypanosoma cruzi farnesyl diphosphate synthase.
Resolution2.01 Å
Binding residue
(original residue number in PDB)		Y94 D98 R107 Q167 K207 D250 K264
Binding residue
(residue number reindexed from 1)		Y94 D98 R107 Q167 K207 D250 K264
Annotation score1
Binding affinityMOAD: ic50=58nM
PDBbind-CN: -logKd/Ki=7.24,IC50=58.0nM
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: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

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:4dwg, PDBe:4dwg, PDBj:4dwg
PDBsum4dwg
PubMed22715997
UniProtQ95WL3

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