Structure of PDB 4ga3 Chain A Binding Site BS01

Receptor Information
>4ga3 Chain A (length=346) 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
LDLPAVFLQYEEDSYSHIMALIEQYAAPLPPAVFLGLARKIYKRRK
Ligand information
Ligand ID4GA
InChIInChI=1S/C9H18N2O7P2/c1-2-3-4-10-5-6-11(8-10)7-9(12,19(13,14)15)20(16,17)18/h5-6,8,12H,2-4,7H2,1H3,(H3-,13,14,15,16,17,18)/p+1
InChIKeyJCMWHMYRNYPQAZ-UHFFFAOYSA-O
SMILES
SoftwareSMILES
ACDLabs 12.01O=P(O)(O)C(O)(P(=O)(O)O)C[n+]1ccn(c1)CCCC
CACTVS 3.370CCCCn1cc[n+](CC(O)([P](O)(O)=O)[P](O)(O)=O)c1
OpenEye OEToolkits 1.7.6CCCCn1cc[n+](c1)CC(O)(P(=O)(O)O)P(=O)(O)O
FormulaC9 H19 N2 O7 P2
Name1-butyl-3-(2-hydroxy-2,2-diphosphonoethyl)-1H-imidazol-3-ium
ChEMBL
DrugBank
ZINCZINC000095589259
PDB chain4ga3 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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PDB4ga3 Chemo-Immunotherapeutic Anti-Malarials Targeting Isoprenoid Biosynthesis.
Resolution2.39 Å
Binding residue
(original residue number in PDB)		F99 D103 D107 R112 Q171 K200 D243 K257
Binding residue
(residue number reindexed from 1)		F92 D96 D100 R105 Q164 K193 D236 K250
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.52,IC50~30nM
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) K50 F91 D96 D100 R105 D167 K193 F232 D236 D237
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:4ga3, PDBe:4ga3, PDBj:4ga3
PDBsum4ga3
PubMed23610597
UniProtP14324|FPPS_HUMAN Farnesyl pyrophosphate synthase (Gene Name=FDPS)

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