Structure of PDB 2opn Chain A Binding Site BS02

Receptor Information
>2opn Chain A (length=336) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EKQDFVQHFSQIVRVLTEDEHPEIGDAIARLKEVLEYNAIGGKYNRGLTV
VVAFRELVEPRKQDADSLQRAWTVGWCVELLQAFFLVADDIMDSSLTRRG
QICWYQKPGVGLDAINDANLLEACIYRLLKLYCREQPYYLNLIELFLQSS
YQTEIGQTLDLLTAPQGNVDLVRFTEKRYKSIVKYKTAFYSFYLPIAAAM
YMAGIDGEKEHANAKKILLEMGEFFQIQDDYLDLFGDPSVTGKIGTDIQD
NKCSWLVVQCLQRATPEQYQILKENYGQKEAEKVARVKALYEELDLPAVF
LQYEEDSYSHIMALIEQYAAPLPPAVFLGLARKIYK
Ligand information
Ligand IDSUF
InChIInChI=1S/C4H14O7P2S/c1-14(2)3-4(5,12(6,7)8)13(9,10)11/h5,14H,3H2,1-2H3,(H2,6,7,8)(H2,9,10,11)
InChIKeyQRMZYUMGWARYEI-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CS(C)CC(O)(P(=O)(O)O)P(=O)(O)O
CACTVS 3.341C[SH](C)CC(O)([P](O)(O)=O)[P](O)(O)=O
ACDLabs 10.04O=P(O)(O)C(O)(P(=O)(O)O)CS(C)C
FormulaC4 H14 O7 P2 S
Name[2-(DIMETHYL-LAMBDA~4~-SULFANYL)-1-HYDROXYETHANE-1,1-DIYL]BIS(PHOSPHONIC ACID)
ChEMBL
DrugBank
ZINC
PDB chain2opn Chain A Residue 901 [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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PDB2opn Bisphosphonates: Teaching Old Drugs with New Tricks
Resolution2.7 Å
Binding residue
(original residue number in PDB)		D117 K214 D257
Binding residue
(residue number reindexed from 1)		D89 K186 D229
Annotation score1
Binding affinityBindingDB: IC50=1000nM
Enzymatic activity
Catalytic site (original residue number in PDB) K71 F112 D117 D121 R126 D188 K214 F253 D257 D258
Catalytic site (residue number reindexed from 1) K43 F84 D89 D93 R98 D160 K186 F225 D229 D230
Enzyme Commision number 2.5.1.1: dimethylallyltranstransferase.
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

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:2opn, PDBe:2opn, PDBj:2opn
PDBsum2opn
PubMed
UniProtP14324|FPPS_HUMAN Farnesyl pyrophosphate synthase (Gene Name=FDPS)

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