Structure of PDB 3egt Chain B Binding Site BS04

Receptor Information
>3egt Chain B (length=359) Species: 5691 (Trypanosoma brucei) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MPMQMFMQVYDEIQMFLLEELELKFDMDPNRVRYLRKMMDTTCLGGKYNR
GLTVIDVAESLLSLDDGARRKRVLHDACVCGWMIEFLQAHYLVEDDIMDN
SVTRRGKPCWYRHPDVTVQCAINDGLLLKSWTHMMAMHFFADRPFLQDLL
CRFNRVDYTTAVGQLYDVTSMFDSNKLDPDVSQPTTTDFAEFTLSNYKRI
VKYKTAYYTYLLPLVMGLIVSEALPTVDMGVTEELAMLMGEYFQVQDDVM
DCFTPPERLGKVGTDIQDAKCSWLAVTFLAKASSAQVAEFKANYGSGDSE
KVATVRRLYEEADLQGDYVAYEAAVAEQVKELIEKLRLCSPGFAASVETL
WGKTYKRQK
Ligand information
Ligand ID722
InChIInChI=1S/C14H25NO7P2/c1-2-3-4-5-6-10-22-13-8-7-9-15(11-13)12-14(23(16,17)18)24(19,20)21/h7-9,11,14H,2-6,10,12H2,1H3,(H3-,16,17,18,19,20,21)/p+1
InChIKeyMGVNBEXLLNDMNR-UHFFFAOYSA-O
SMILES
SoftwareSMILES
ACDLabs 10.04O=P(O)(O)C(P(=O)(O)O)C[n+]1cccc(OCCCCCCC)c1
CACTVS 3.341CCCCCCCOc1ccc[n+](CC([P](O)(O)=O)[P](O)(O)=O)c1
OpenEye OEToolkits 1.5.0CCCCCCCOc1ccc[n+](c1)CC(P(=O)(O)O)P(=O)(O)O
FormulaC14 H26 N O7 P2
Name1-(2,2-diphosphonoethyl)-3-(heptyloxy)pyridinium
ChEMBL
DrugBank
ZINCZINC000058650362
PDB chain3egt Chain B Residue 4001 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3egt Lipophilic bisphosphonates as dual farnesyl/geranylgeranyl diphosphate synthase inhibitors: an X-ray and NMR investigation.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		Y99 E102 D103 M106 D107 R112 Q172 K212 D255 K269
Binding residue
(residue number reindexed from 1)		Y91 E94 D95 M98 D99 R104 Q164 K204 D247 K261
Annotation score1
Binding affinityMOAD: Ki=1.26nM
PDBbind-CN: -logKd/Ki=8.90,Ki=1.26nM
Enzymatic activity
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:3egt, PDBe:3egt, PDBj:3egt
PDBsum3egt
PubMed19309137
UniProtQ86C09

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