Structure of PDB 3jqq Chain B Binding Site BS02

Receptor Information
>3jqq Chain B (length=263) Species: 5833 (Plasmodium falciparum) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NFINLYTVKNPLKCKIVDKINLVRPNSPNEVYHLEINHNGLFKYLEGHTC
GIIPYYNEIKKQRCARLYSISSSNNMENLSVAIKIHKYETNYGYCSGFIK
NLKINDDIYLTGAHGYFNLPNDAIQKNTNFIFIATGTGISPYISFLKKLF
AYDKNNLYNRNSYTGYITIYYGVYNEDSILYLNELEYFQKMYPNNINIHY
VFSYKTSFYVQDEIYKRKTEFLNLFNNYKCELYICGKKSIRYKVMDILKS
DEKKKKRVHVEVY
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 chain3jqq Chain B 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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PDB3jqq Plasmodium falciparum ferredoxin-NADP+ reductase His286 plays a dual role in NADP(H) binding and catalysis
Resolution2.2 Å
Binding residue
(original residue number in PDB)		G179 V217 Y218 S247 Y258 Q260 K286
Binding residue
(residue number reindexed from 1)		G136 V173 Y174 S203 Y209 Q211 K237
Annotation score3
Binding affinityMOAD: Ki=2.9uM
Enzymatic activity
Catalytic site (original residue number in PDB) Y103 S104 C284 E314 Y316
Catalytic site (residue number reindexed from 1) Y68 S69 C235 E261 Y263
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:3jqq, PDBe:3jqq, PDBj:3jqq
PDBsum3jqq
PubMed19736991
UniProtC6KT68|FENR_PLAF7 Ferredoxin--NADP reductase, apicoplast (Gene Name=FNR)

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