Structure of PDB 5ahu Chain B Binding Site BS01

Receptor Information
>5ahu Chain B (length=294) Species: 5691 (Trypanosoma brucei) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DGARRKRVLHDACVCGWMIEFLQAHYLVEDDIMDNSVTRRGKPCWYRHPD
VTVQCAINDGLLLKSWTHMMAMHFFADRPFLQDLLCRFNRVDYTTAVGQL
YDVTSMFDSNKLDPDVSQPTTTDFAEFTLSNYKRIVKYKTAYYTYLLPLV
MGLIVSEALPTVDMGVTEELAMLMGEYFQVQDDVMDCFTPPERLGKVGTD
IQDAKCSWLAVTFLAKASSAQVAEFKANYGSGDSEKVATVRRLYEEADLQ
GDYVAYEAAVAEQVKELIEKLRLCSPGFAASVETLWGKTYKRQK
Ligand information
Ligand IDG76
InChIInChI=1S/C12H24N2O6P2/c1-2-3-4-5-6-7-13-8-9-14(11-13)10-12(21(15,16)17)22(18,19)20/h8-9,11-12H,2-7,10H2,1H3,(H3-,15,16,17,18,19,20)/p-3
InChIKeyGQXQNORVSDKRHM-UHFFFAOYSA-K
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6CCCCCCCn1cc[n+](c1)CC(P(=O)([O-])[O-])P(=O)([O-])[O-]
ACDLabs 12.01[O-]P([O-])(=O)C(P([O-])([O-])=O)C[n+]1ccn(c1)CCCCCCC
CACTVS 3.385CCCCCCCn1cc[n+](CC([P]([O-])([O-])=O)[P]([O-])([O-])=O)c1
FormulaC12 H21 N2 O6 P2
Name[2-(1-heptyl-1H-imidazol-3-ium-3-yl)ethane-1,1-diyl]bis(phosphonate)
ChEMBL
DrugBank
ZINC
PDB chain5ahu Chain B Residue 1368 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB5ahu Inhibition of Trypanosoma Brucei Cell Growth by Lipophilic Bisphosphonates: An in Vitro and in Vivo Investigation.
Resolution2.69 Å
Binding residue
(original residue number in PDB)		Y99 D103 R112 A169 Q172 K212 T213 D255 K269
Binding residue
(residue number reindexed from 1)		Y26 D30 R39 A96 Q99 K139 T140 D182 K196
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=6.78,Kd=167nM
Enzymatic activity
Catalytic site (original residue number in PDB) H98 D103 D107 R112 D175 K212 F251 D255 D256
Catalytic site (residue number reindexed from 1) H25 D30 D34 R39 D102 K139 F178 D182 D183
Enzyme Commision number ?
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

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:5ahu, PDBe:5ahu, PDBj:5ahu
PDBsum5ahu
PubMed26392508
UniProtQ86C09

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