Structure of PDB 3jqp Chain B Binding Site BS01

Receptor Information
>3jqp Chain B (length=266) Species: 5833 (Plasmodium falciparum) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ENNFINLYTVKNPLKCKIVDKINLVRPNSPNEVYHLEINHNGLFKYLEGH
TCGIIPYYNIKKQRCARLYSISSSNNMENLSVAIKIHKYENITNYGYCSG
FIKNLKINDDIYLTGAHGYFNLPNDAIQKNTNFIFIATGTGISPYISFLK
KLFAYDKNNLYNRNSNYTGYITIYYGVYNEDSILYLNELEYFQKMYPNNI
NIHYVFSYKTSFYVQDEIYKRKTEFLNLFNNYKCELYICGLKSIRYKVMD
ILKDEKKKKRVHVEVY
Ligand information
Ligand IDA2P
InChIInChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(25-27(20,21)22)6(16)4(24-10)1-23-26(17,18)19/h2-4,6-7,10,16H,1H2,(H2,11,12,13)(H2,17,18,19)(H2,20,21,22)/t4-,6-,7-,10-/m1/s1
InChIKeyAEOBEOJCBAYXBA-KQYNXXCUSA-N
SMILES
SoftwareSMILES
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]3O[P](O)(O)=O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)O)O)OP(=O)(O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(O)=O)[CH](O)[CH]3O[P](O)(O)=O
ACDLabs 10.04O=P(O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(OP(=O)(O)O)C3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)OP(=O)(O)O)N
FormulaC10 H15 N5 O10 P2
NameADENOSINE-2'-5'-DIPHOSPHATE
ChEMBLCHEMBL1161861
DrugBankDB02098
ZINCZINC000004096223
PDB chain3jqp Chain A Residue 416 [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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PDB3jqp Plasmodium falciparum ferredoxin-NADP+ reductase His286 plays a dual role in NADP(H) binding and catalysis
Resolution3.0 Å
Binding residue
(original residue number in PDB)		K287 S288
Binding residue
(residue number reindexed from 1)		K242 S243
Annotation score3
Enzymatic activity
Catalytic site (original residue number in PDB) Y103 S104 C284 E314 Y316
Catalytic site (residue number reindexed from 1) Y69 S70 C239 E264 Y266
Enzyme Commision number 1.18.1.2: ferredoxin--NADP(+) reductase.
Gene Ontology
Molecular Function
GO:0016491 oxidoreductase activity

View graph for
Molecular Function
External links
PDB RCSB:3jqp, PDBe:3jqp, PDBj:3jqp
PDBsum3jqp
PubMed19736991
UniProtC6KT68|FENR_PLAF7 Ferredoxin--NADP reductase, apicoplast (Gene Name=FNR)

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