Structure of PDB 2i19 Chain A Binding Site BS03

Receptor Information
>2i19 Chain A (length=367) Species: 5691 (Trypanosoma brucei) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MPMQMFMQVYDEIQMFLLEELELKFDMDPNRVRYLRKMMDTTCLGGKYNR
GLTVIDVAESLLSLSPNNNGEEDDGARRKRVLHDACVCGWMIEFLQAHYL
VEDDIMDNSVTRRGKPCWYRHPDVTVQCAINDGLLLKSWTHMMAMHFFAD
RPFLQDLLCRFNRVDYTTAVGQLYDVTSMFDSNKLDPDVSQPTTTDFAEF
TLSNYKRIVKYKTAYYTYLLPLVMGLIVSEALPTVDMGVTEELAMLMGEY
FQVQDDVMDCFTPPERLGKVGTDIQDAKCSWLAVTFLAKASSAQVAEFKA
NYGSGDSEKVATVRRLYEEADLQGDYVAYEAAVAEQVKELIEKLRLCSPG
FAASVETLWGKTYKRQK
Ligand information
Ligand ID1BY
InChIInChI=1S/C7H12N2O6P2/c10-16(11,12)7(17(13,14)15)5-9-6-3-1-2-4-8-6/h1-4,7H,5H2,(H,8,9)(H2,10,11,12)(H2,13,14,15)
InChIKeyBHVCADPDEFLLGM-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1ccnc(c1)NCC(P(=O)(O)O)P(=O)(O)O
CACTVS 3.341O[P](O)(=O)C(CNc1ccccn1)[P](O)(O)=O
ACDLabs 10.04O=P(O)(O)C(CNc1ncccc1)P(=O)(O)O
FormulaC7 H12 N2 O6 P2
Name[2-(PYRIDIN-2-YLAMINO)ETHANE-1,1-DIYL]BIS(PHOSPHONIC ACID)
ChEMBLCHEMBL294192
DrugBank
ZINCZINC000084462598
PDB chain2i19 Chain A Residue 3001 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2i19 Solid-state NMR, crystallographic, and computational investigation of bisphosphonates and farnesyl diphosphate synthase-bisphosphonate complexes.
Resolution2.28 Å
Binding residue
(original residue number in PDB)		Y99 L100 D103 R112 T168 Q172 K212 K269
Binding residue
(residue number reindexed from 1)		Y99 L100 D103 R112 T168 Q172 K212 K269
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.80,Ki=16nM
Enzymatic activity
Catalytic site (original residue number in PDB) K47 H98 D103 D107 R112 D175 K212 F251 D255 D256
Catalytic site (residue number reindexed from 1) K47 H98 D103 D107 R112 D175 K212 F251 D255 D256
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:2i19, PDBe:2i19, PDBj:2i19
PDBsum2i19
PubMed17090032
UniProtQ86C09

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