Structure of PDB 5hn9 Chain C Binding Site BS01

Receptor Information
>5hn9 Chain C (length=334) Species: 126793 (Plasmodium vivax Sal-1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
FRNMYDKYRDAFLSHLNEYSLEEEIKEHISKYYKLLFDYNCLGGKNNRGI
LVILIYEYVINSSEWEKAACLAWCIEILQAAFLVADDIMDKGEMRRNKYC
WYLLKDVETKNAVNDVLLLYNSIYKLIEIYLRNESCYVDVIATFRDATLK
TIIGQHLDTNIFSDKYSIDVNNIQPVIDINMINFGVYKNIVIHKTAYYSF
FLPIVCGMLLAGIDNLIYKKIEDISMLMGEYFQIHDDYLDITGKVSDIQN
NKLTWPLIKTFELCSEPDKIKIVKNYGKNNLACVKVIDSLYEQYKIRKHY
ESYEKAQKAKILSAINELHHEGIEYVLKYLLEIL
Ligand information
Ligand ID04W
InChIInChI=1S/C24H31NO6/c1-2-3-4-5-6-7-8-9-15-30-21-12-10-11-19(16-21)18-31-23-14-13-20(25(28)29)17-22(23)24(26)27/h10-14,16-17H,2-9,15,18H2,1H3,(H,26,27)
InChIKeyJVCSVSPXQNVWLW-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01[O-][N+](=O)c2ccc(OCc1cccc(OCCCCCCCCCC)c1)c(c2)C(=O)O
CACTVS 3.370CCCCCCCCCCOc1cccc(COc2ccc(cc2C(O)=O)[N+]([O-])=O)c1
OpenEye OEToolkits 1.7.2CCCCCCCCCCOc1cccc(c1)COc2ccc(cc2C(=O)O)[N+](=O)[O-]
FormulaC24 H31 N O6
Name2-{[3-(decyloxy)benzyl]oxy}-5-nitrobenzoic acid;
BPH-1186
ChEMBL
DrugBank
ZINCZINC000584904658
PDB chain5hn9 Chain C Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5hn9 Dynamic Structure and Inhibition of a Malaria Drug Target: Geranylgeranyl Diphosphate Synthase.
Resolution2.12 Å
Binding residue
(original residue number in PDB)		G80 K81 R84 Q119 F122 L123 A125 M129 R135 R136 Q195 Y247 F283 K301
Binding residue
(residue number reindexed from 1)		G44 K45 R48 Q79 F82 L83 A85 M89 R95 R96 Q155 Y198 F232 K244
Annotation score1
Binding affinityMOAD: ic50=50uM
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) K45 A81 D86 D90 R95 D158 K194 F232 D236 D237
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

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:5hn9, PDBe:5hn9, PDBj:5hn9
PDBsum5hn9
PubMed27564465
UniProtA5K4U6

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