Structure of PDB 5hna Chain A Binding Site BS01

Receptor Information
>5hna Chain A (length=352) Species: 126793 (Plasmodium vivax Sal-1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LAFFRNMYDKYRDAFLSHLNEYSLEEEIKEHISKYYKLLFDYNCLGGKNN
RGILVILIYEYVKDINSSEWEKAACLAWCIEILQAAFLVADDIMDKGEMR
RNKYCWYLLKDVETKNAVNDVLLLYNSIYKLIEIYLRNESCYVDVIATFR
DATLKTIIGQHLDTNIFSDKYSREIDVNNINVPEQPVIDINMINFGVYKN
IVIHKTAYYSFFLPIVCGMLLAGIDNLIYKKIEDISMLMGEYFQIHDDYL
DIFDSTKTGKVSDIQNNKLTWPLIKTFELCSEPDKIKIVKNYGKNNLACV
KVIDSLYEQYKIRKHYESYEKAQKAKILSAINELHHEGIEYVLKYLLEIL
FT
Ligand information
Ligand ID63D
InChIInChI=1S/C24H32ClNO7S/c1-2-3-4-5-6-7-8-9-10-32-19-12-17(11-18(27)13-19)16-33-22-15-21(25)23(34(26,30)31)14-20(22)24(28)29/h11-15,27H,2-10,16H2,1H3,(H,28,29)(H2,26,30,31)
InChIKeyZGUBWBVFSMKCHM-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C(c1cc(S(=O)(=O)N)c(Cl)cc1OCc2cc(O)cc(c2)OCCCCCCCCCC)O
CACTVS 3.385CCCCCCCCCCOc1cc(O)cc(COc2cc(Cl)c(cc2C(O)=O)[S](N)(=O)=O)c1
OpenEye OEToolkits 2.0.4CCCCCCCCCCOc1cc(cc(c1)O)COc2cc(c(cc2C(=O)O)S(=O)(=O)N)Cl
FormulaC24 H32 Cl N O7 S
Name4-chloro-2-{[3-(decyloxy)-5-hydroxybenzyl]oxy}-5-sulfamoylbenzoic acid
ChEMBL
DrugBank
ZINCZINC000584905341
PDB chain5hna Chain A 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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PDB5hna Dynamic Structure and Inhibition of a Malaria Drug Target: Geranylgeranyl Diphosphate Synthase.
Resolution2.693 Å
Binding residue
(original residue number in PDB)		K81 R84 Q119 F122 L123 M129 R135 R136 Y160 Q195 K243 F283
Binding residue
(residue number reindexed from 1)		K48 R51 Q84 F87 L88 M94 R100 R101 Y125 Q160 K205 F243
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=4.23,IC50=59uM
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 A86 D91 D95 R100 D163 K205 F243 D247 D248
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:5hna, PDBe:5hna, PDBj:5hna
PDBsum5hna
PubMed27564465
UniProtA5K4U6

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