Structure of PDB 5hn7 Chain E Binding Site BS01

Receptor Information
>5hn7 Chain E (length=358) Species: 126793 (Plasmodium vivax Sal-1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LAFFRNMYDKYRDAFLSHLNEYSLEEEIKEHISKYYKLLFDYNCLGGKNN
RGILVILIYEYVKNRDINSSEWEKAACLAWCIEILQAAFLVADDIMDKGE
MRRNKYCWYLLKDVETKNAVNDVLLLYNSIYKLIEIYLRNESCYVDVIAT
FRDATLKTIIGQHLDTNIFSDKYSDAHREIDVNNINPEPVIDINMINFGV
YKNIVIHKTAYYSFFLPIVCGMLLAGIDNLIYKKIEDISMLMGEYFQIHD
DYLDIFGDSTKTGKVSDIQNNKLTWPLIKTFELCSEPDKIKIVKNYGKNN
LACVKVIDSLYEQYKIRKHYESYEKAQKAKILSAINELHHEGIEYVLKYL
LEILFTGV
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 E 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 R136 T191 I192 Q195 T244 Y247 F283
Binding residue
(residue number reindexed from 1)		G47 K48 R51 Q86 F89 D93 R103 T158 I159 Q162 T209 Y212 F246
Annotation score1
Binding affinityMOAD: ic50=120uM
PDBbind-CN: -logKd/Ki=3.92,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) K48 A88 D93 D97 R102 D165 K208 F246 D250 D251
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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