Structure of PDB 4p0x Chain A Binding Site BS01

Receptor Information
>4p0x Chain A (length=330) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AQEKQDFVQHFSQIVRVLTEGHPEIGDAIARLKEVLEYNAIGGKYNRGLT
VVVAFRELVEKQDADSLQRAWTVGWCVELLQAFFLVADDIMDSSLTRRGQ
ICWYQKPGVGLDAINDANLLEACIYRLLKLYCREQPYYLNLIELFLQSSY
QTEIGQTLDLLTAPQDLVRFTEKRYKSIVKYKTAFYSFYLPIAAAMYMAG
IDGEKEHANAKKILLEMGEFFQIQDDYLDLFGDPSVTGKIGTDIQDNKCS
WLVVQCLQRAPEQYQILKENYGQKEAEKVARVKALYEELDLPAVFLQYEE
DSYSHIMALIEQYAAPLPPAVFLGLARKIY
Ligand information
Ligand ID1WO
InChIInChI=1S/C20H26O3/c1-11(2)13-9-12-10-14(21)18-19(3,4)7-6-8-20(18,5)15(12)17(23)16(13)22/h9-11,18,23H,6-8H2,1-5H3/t18-,20+/m0/s1
InChIKeyFNNZMRSRVYUVQT-AZUAARDMSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CC(C)C1=CC2=CC(=O)[CH]3C(C)(C)CCC[C]3(C)C2=C(O)C1=O
OpenEye OEToolkits 1.9.2CC(C)C1=CC2=CC(=O)C3C(CCCC3(C2=C(C1=O)O)C)(C)C
ACDLabs 12.01O=C2C(=CC1=CC(=O)C3C(C1=C2O)(CCCC3(C)C)C)C(C)C
OpenEye OEToolkits 1.9.2CC(C)C1=CC2=CC(=O)[C@@H]3[C@@](C2=C(C1=O)O)(CCCC3(C)C)C
CACTVS 3.385CC(C)C1=CC2=CC(=O)[C@H]3C(C)(C)CCC[C@]3(C)C2=C(O)C1=O
FormulaC20 H26 O3
Name(5beta)-11-hydroxyabieta-7,9(11),13-triene-6,12-dione;
taxodione
ChEMBLCHEMBL235195
DrugBank
ZINCZINC000030726792
PDB chain4p0x Chain A Residue 1001 [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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PDB4p0x Taxodione and arenarone inhibit farnesyl diphosphate synthase by binding to the isopentenyl diphosphate site.
Resolution2.5 Å
Binding residue
(original residue number in PDB)		G56 K57 Y58 N59 R60 R113 F239
Binding residue
(residue number reindexed from 1)		G43 K44 Y45 N46 R47 R98 F221
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=5.92,IC50=1.2uM
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 F83 D88 D92 R97 D159 K182 F221 D225 D226
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
View graph for
Biological Process
External links
PDB RCSB:4p0x, PDBe:4p0x, PDBj:4p0x
PDBsum4p0x
PubMed24927548
UniProtP14324|FPPS_HUMAN Farnesyl pyrophosphate synthase (Gene Name=FDPS)

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