Structure of PDB 5hn7 Chain D Binding Site BS01

Receptor Information
>5hn7 Chain D (length=347) Species: 126793 (Plasmodium vivax Sal-1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AFFRNMYDKYRDAFLSHLNEYSLEEEIKEHISKYYKLLFDYNCLGGKNNR
GILVILIYEYVNSSEWEKAACLAWCIEILQAAFLVADDIMDKGEMRRNKY
CWYLLKDVETKNAVNDVLLLYNSIYKLIEIYLRNESCYVDVIATFRDATL
KTIIGQHLDTNIFSDKYSIDVNNINVPQPVIDINMINFGVYKNIVIHKTA
YYSFFLPIVCGMLLAGIDNLIYKKIEDISMLMGEYFQIHDDYLDIFGDST
KTGKVSDIQNNKLTWPLIKTFELCSEPDKIKIVKNYGKNNLACVKVIDSL
YEQYKIRKHYESYEKAQKAKILSAINELHHEGIEYVLKYLLEILFTG
Ligand information
Ligand ID04M
InChIInChI=1S/C26H35NO7S/c1-2-3-4-5-6-7-15-33-22-10-8-9-21(18-22)20-34-25-12-11-23(19-24(25)26(28)29)35(30,31)27-13-16-32-17-14-27/h8-12,18-19H,2-7,13-17,20H2,1H3,(H,28,29)
InChIKeyCMGIINZLEYERNR-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.2CCCCCCCCOc1cccc(c1)COc2ccc(cc2C(=O)O)S(=O)(=O)N3CCOCC3
ACDLabs 12.01O=S(=O)(N1CCOCC1)c3cc(C(=O)O)c(OCc2cccc(OCCCCCCCC)c2)cc3
CACTVS 3.370CCCCCCCCOc1cccc(COc2ccc(cc2C(O)=O)[S](=O)(=O)N3CCOCC3)c1
FormulaC26 H35 N O7 S
Name5-(morpholin-4-ylsulfonyl)-2-{[3-(octyloxy)benzyl]oxy}benzoic acid;
BPH-1158
ChEMBL
DrugBank
ZINCZINC000261085373
PDB chain5hn7 Chain D Residue 401 [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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PDB5hn7 Dynamic Structure and Inhibition of a Malaria Drug Target: Geranylgeranyl Diphosphate Synthase.
Resolution2.15 Å
Binding residue
(original residue number in PDB)		G80 K81 R84 Q119 F122 D126 M129 R135 R136 T191 Q195 K243 T244 Y247 F283
Binding residue
(residue number reindexed from 1)		G46 K47 R50 Q80 F83 D87 M90 R96 R97 T152 Q156 K198 T199 Y202 F236
Annotation score1
Binding affinityMOAD: ic50=120uM
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 A82 D87 D91 R96 D159 K198 F236 D240 D241
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:5hn7, PDBe:5hn7, PDBj:5hn7
PDBsum5hn7
PubMed27564465
UniProtA5K4U6

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