Structure of PDB 5hn8 Chain B Binding Site BS01

Receptor Information
>5hn8 Chain B (length=326) Species: 126793 (Plasmodium vivax Sal-1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AFFRNMYDKYRDAFLSHLNEYSLEEEIKEHISKYYKLLFDYNCLGGKNNR
GILVILIYEYVKDINSSEWEKAACLAWCIEILQAAFLVADDIMDKGEMRR
NKYCWYLLKDVETKNAVNDVLLLYNSIYKLIEIYLRNESCYVDVIATFRD
ATLKTIIGQHLDTNIFSDKYREIDVNNINPVIDINMINFGVYKNIVIHKT
AYYSFFLPIVCGMLLAGIDNLIYKKIEDISMLMGEYFQIHDDYLDINNKL
TWPLIKTFELCSEPDKIKIVKNYGNLAKVIDSLYEQYKIRKHYESYEKAQ
KAKILSAINELHHEGIEYVLKYLLEI
Ligand information
Ligand IDHXK
InChIInChI=1S/C22H28O4S/c1-2-3-4-5-6-9-12-26-19-14-17(13-18(23)15-19)16-27-21-11-8-7-10-20(21)22(24)25/h7-8,10-11,13-15,23H,2-6,9,12,16H2,1H3,(H,24,25)
InChIKeyVWFBKLSSSBBNHA-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.370CCCCCCCCOc1cc(O)cc(CSc2ccccc2C(O)=O)c1
ACDLabs 12.01O=C(O)c2ccccc2SCc1cc(O)cc(OCCCCCCCC)c1
OpenEye OEToolkits 1.7.2CCCCCCCCOc1cc(cc(c1)O)CSc2ccccc2C(=O)O
FormulaC22 H28 O4 S
Name2-{[3-hydroxy-5-(octyloxy)benzyl]sulfanyl}benzoic acid;
BPH-1182
ChEMBL
DrugBank
ZINCZINC000584905774
PDB chain5hn8 Chain B Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB5hn8 Dynamic Structure and Inhibition of a Malaria Drug Target: Geranylgeranyl Diphosphate Synthase.
Resolution2.7 Å
Binding residue
(original residue number in PDB)		G80 K81 R84 Q119 F122 R136 Q195 T244 Y247
Binding residue
(residue number reindexed from 1)		G46 K47 R50 Q83 F86 R100 Q159 T200 Y203
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) K81 A121 D126 D130 R135 D198 K243 F283 D287 D288
Catalytic site (residue number reindexed from 1) K47 A85 D90 D94 R99 D162 K199 F237 D241 D242
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0004161 dimethylallyltranstransferase activity
GO:0004337 geranyltranstransferase activity
GO:0004659 prenyltransferase activity
GO:0016740 transferase activity
GO:0016765 transferase activity, transferring alkyl or aryl (other than methyl) groups
GO:0046872 metal ion binding
Biological Process
GO:0008299 isoprenoid biosynthetic process
GO:0045337 farnesyl diphosphate biosynthetic process
Cellular Component
GO:0005737 cytoplasm
GO:0016020 membrane

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:5hn8, PDBe:5hn8, PDBj:5hn8
PDBsum5hn8
PubMed27564465
UniProtA5K4U6

[Back to BioLiP]