Structure of PDB 2rah Chain A Binding Site BS01

Receptor Information
>2rah 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]
DVYAQEKQDFVQHFSQIVRVLTEDEHPEIGDAIARLKEVLEYNAIGGKYN
RGLTVVVAFRELVEPRKQDADSLQRAWTVGWCVELLQAFFLVADDIMDSS
LTRRGQICWYQKPGVGLDAINDANLLEACIYRLLKLYCREQPYYLNLIEL
FLQSSYQTEIGQTLDLLTAPQGNVDLVRFTEKRYKSIVKYKTAFYSFYLP
IAAAMYMAGIDGEKEHANAKKILLEMGEFFQIQDDYLDLFGDPSVTGKIG
TDIQDNKCSWLVVQCLQRATPEQYQILKENYGQKEAEKVARVKALYEELD
LPAVFLQYEEDSYSHIMALIEQYAAPLPPAVFLGLARKIY
Ligand information
Ligand ID11P
InChIInChI=1S/C9H13NO7P2/c11-9(18(12,13)14,19(15,16)17)8-2-1-6-3-4-10-5-7(6)8/h3-5,8,11H,1-2H2,(H2,12,13,14)(H2,15,16,17)/t8-/m1/s1
InChIKeyWBALRBOBYFLYPZ-MRVPVSSYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341OC([CH]1CCc2ccncc12)([P](O)(O)=O)[P](O)(O)=O
CACTVS 3.341OC([C@@H]1CCc2ccncc12)([P](O)(O)=O)[P](O)(O)=O
OpenEye OEToolkits 1.5.0c1cncc2c1CCC2C(O)(P(=O)(O)O)P(=O)(O)O
OpenEye OEToolkits 1.5.0c1cncc2c1CC[C@H]2C(O)(P(=O)(O)O)P(=O)(O)O
ACDLabs 10.04O=P(O)(O)C(O)(C2c1c(ccnc1)CC2)P(=O)(O)O
FormulaC9 H13 N O7 P2
Name[(7R)-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl(hydroxy)methylene]bis(phosphonic acid)
ChEMBL
DrugBank
ZINCZINC000016052517
PDB chain2rah Chain A Residue 356 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2rah Human FDPS synthase in complex with novel inhibitor
Resolution2.0 Å
Binding residue
(original residue number in PDB)		L100 D103 R112 Q171 K200 T201 Y204 D243 K257
Binding residue
(residue number reindexed from 1)		L91 D94 R103 Q162 K191 T192 Y195 D234 K248
Annotation score1
Binding affinityBindingDB: IC50=629.5nM
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) K48 F89 D94 D98 R103 D165 K191 F230 D234 D235
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:2rah, PDBe:2rah, PDBj:2rah
PDBsum2rah
PubMed
UniProtP14324|FPPS_HUMAN Farnesyl pyrophosphate synthase (Gene Name=FDPS)

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