Structure of PDB 4kqs Chain A Binding Site BS04

Receptor Information
>4kqs Chain A (length=340) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VYAQEKQDFVQHFSQIVRVLTEPEIGDAIARLKEVLEYNAIGGKYNRGLT
VVVAFRELVEPRKQDADSLQRAWTVGWCVELLQAFFLVADDIMDSSLTRR
GQICWYQKPGVGLDAINDANLLEACIYRLLKLYCREQPYYLNLIELFLQS
SYQTEIGQTLDLLTAPQGNVDLVRFTEKRYKSIVKYKTAFASFYLPIAAA
MYMAGIDGEKEHANAKKILLEMGEFFQIQDDYLDLFGDPSVTGKIGTDIQ
DNKCSWLVVQCLQRATPEQYQILKENYGQKEAEKVARVKALYEELDLPAV
FLQYEEDSYSHIMALIEQYAAPLPPAVFLGLARKIYKRRK
Ligand information
Ligand IDRIS
InChIInChI=1S/C7H11NO7P2/c9-7(16(10,11)12,17(13,14)15)4-6-2-1-3-8-5-6/h1-3,5,9H,4H2,(H2,10,11,12)(H2,13,14,15)
InChIKeyIIDJRNMFWXDHID-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341OC(Cc1cccnc1)([P](O)(O)=O)[P](O)(O)=O
ACDLabs 10.04O=P(O)(O)C(O)(P(=O)(O)O)Cc1cccnc1
OpenEye OEToolkits 1.5.0c1cc(cnc1)CC(O)(P(=O)(O)O)P(=O)(O)O
FormulaC7 H11 N O7 P2
Name1-HYDROXY-2-(3-PYRIDINYL)ETHYLIDENE BIS-PHOSPHONIC ACID;
Risedronate
ChEMBLCHEMBL923
DrugBankDB00884
ZINCZINC000001531009
PDB chain4kqs Chain A Residue 405 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4kqs Crystal Structure of Farnesyl Pyrophosphate Synthase Mutant (Y204A) Complexed with Mg, Risedronate and Isopentenyl Pyrophosphate
Resolution1.97 Å
Binding residue
(original residue number in PDB)		D103 R112 Q171 K200 T201 D243 K257
Binding residue
(residue number reindexed from 1)		D90 R99 Q158 K187 T188 D230 K244
Annotation score1
Binding affinityBindingDB: IC50=11nM,Ki=82.2nM
Enzymatic activity
Catalytic site (original residue number in PDB) K57 F98 D103 D107 R112 D174 K200 F239 D243 D244
Catalytic site (residue number reindexed from 1) K44 F85 D90 D94 R99 D161 K187 F226 D230 D231
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
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Biological Process
External links
PDB RCSB:4kqs, PDBe:4kqs, PDBj:4kqs
PDBsum4kqs
PubMed
UniProtP14324|FPPS_HUMAN Farnesyl pyrophosphate synthase (Gene Name=FDPS)

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