Structure of PDB 4lph Chain F Binding Site BS02

Receptor Information
>4lph Chain F (length=342) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DVYAQEKQDFVQHFSQIVRVLTEDEMGHPEIGDAIARLKEVLEYNAIGGK
YNRGLTVVVAFRELVEPRKQDADSLQRAWTVGWCVELLQAFFLVADDIMD
SSLTRRGQICWYQKPGVGLDAINDANLLEACIYRLLKLYCREQPYYLNLI
ELFLQSSYQTEIGQTLDLLTAPQGNVDLVRFTEKRYKSIVKYKTAFYSFY
LPIAAAMYMAGIDGEKEHANAKKILLEMGEFFQIQDDYLDLFGDPSVTGK
IGTDIQDNKCSWLVVQCLQRATPEQYQILKENYGQKEAEKVARVKALYEE
LDLPAVFLQYEEDSYSHIMALIEQYAAPLPPAVFLGLARKIY
Ligand information
Ligand IDYL3
InChIInChI=1S/C14H14N3O3PS/c1-9-2-4-10(5-3-9)12-6-11-13(17-8-21(18,19)20)15-7-16-14(11)22-12/h2-7H,8H2,1H3,(H,15,16,17)(H2,18,19,20)
InChIKeyXFTKJMGEXNVSAO-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Cc1ccc(cc1)c2sc3ncnc(NC[P](O)(O)=O)c3c2
OpenEye OEToolkits 1.7.6Cc1ccc(cc1)c2cc3c(ncnc3s2)NCP(=O)(O)O
ACDLabs 12.01O=P(O)(O)CNc1ncnc2sc(cc12)c3ccc(cc3)C
FormulaC14 H14 N3 O3 P S
Name({[6-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino}methyl)phosphonic acid
ChEMBLCHEMBL3299047
DrugBank
ZINCZINC000098209645
PDB chain4lph Chain F Residue 402 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4lph Multistage screening reveals chameleon ligands of the human farnesyl pyrophosphate synthase: implications to drug discovery for neurodegenerative diseases.
Resolution2.3 Å
Binding residue
(original residue number in PDB)		N59 F239 L344
Binding residue
(residue number reindexed from 1)		N52 F232 L337
Annotation score1
Binding affinityMOAD: Kd=9.2uM
PDBbind-CN: -logKd/Ki=5.04,Kd=9.2uM
BindingDB: IC50=5000nM,Kd=9200nM
Enzymatic activity
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

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Molecular Function
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Biological Process
External links
PDB RCSB:4lph, PDBe:4lph, PDBj:4lph
PDBsum4lph
PubMed24911527
UniProtP14324|FPPS_HUMAN Farnesyl pyrophosphate synthase (Gene Name=FDPS)

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