Structure of PDB 3jqp Chain C Binding Site BS02

Receptor Information
>3jqp Chain C (length=265) Species: 5833 (Plasmodium falciparum) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NFINLYTVKNPLKCKIVDKINLVRPNSPNEVYHLEINHNGLFKYLEGHTC
GIIPYYNEQRCARLYSISSSNNMENLSVAIKIHKYETNYGYCSGFIKNLK
INDDIYLTGAHGYFNLPNDAIQKNTNFIFIATGTGISPYISFLKKLFAYD
KNNLYNRNSNYTGYITIYYGVYNEDSILYLNELEYFQKMYPNNINIHYVF
SYKDATSFYVQDEIYKRKTEFLNLFNNYKCELYICGLKSIRYKVMDILKS
HDDEKKKKRVHVEVY
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 C 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)		K119 G179 V217 Y218 S247 Y258 Q260 L286 S288
Binding residue
(residue number reindexed from 1)		K81 G133 V171 Y172 S201 Y209 Q211 L237 S239
Annotation score3
Enzymatic activity
Catalytic site (original residue number in PDB) Y103 S104 C284 E314 Y316
Catalytic site (residue number reindexed from 1) Y65 S66 C235 E263 Y265
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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