Structure of PDB 2ok8 Chain D Binding Site BS01

Receptor Information
>2ok8 Chain D (length=261) Species: 36329 (Plasmodium falciparum 3D7) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NFINLYTVKNPLKCKIVDKINLVRPNSPNEVYHLEINHNGLFKYLEGHTC
GIIPYYNERCARLYSISSSNNMENLSVAIKIHKYNYGYCSGFIKNLKIND
DIYLTGAHGYFNLPNDAIQKNTNFIFIATGTGISPYISFLKKLFAYDLYN
RNSNYTGYITIYYGVYNEDSILYLNELEYFQKMYPNNINIHYVFSYKQNS
DATSFYVQDEIYKRKTEFLNLFNNYKCELYICGHKSIRYKVMDILKQFDE
KKKKRVHVEVY
Ligand information
Ligand IDFAD
InChIInChI=1S/C27H33N9O15P2/c1-10-3-12-13(4-11(10)2)35(24-18(32-12)25(42)34-27(43)33-24)5-14(37)19(39)15(38)6-48-52(44,45)51-53(46,47)49-7-16-20(40)21(41)26(50-16)36-9-31-17-22(28)29-8-30-23(17)36/h3-4,8-9,14-16,19-21,26,37-41H,5-7H2,1-2H3,(H,44,45)(H,46,47)(H2,28,29,30)(H,34,42,43)/t14-,15+,16+,19-,20+,21+,26+/m0/s1
InChIKeyVWWQXMAJTJZDQX-UYBVJOGSSA-N
SMILES
SoftwareSMILES
CACTVS 3.341Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[C@H](O)[C@H](O)[C@H](O)CO[P@](O)(=O)O[P@@](O)(=O)OC[C@H]4O[C@H]([C@H](O)[C@@H]4O)n5cnc6c(N)ncnc56)c2cc1C
OpenEye OEToolkits 1.5.0Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)CC(C(C(COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)n5cnc6c5ncnc6N)O)O)O)O)O
OpenEye OEToolkits 1.5.0Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](CO[P@@](=O)(O)O[P@](=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)n5cnc6c5ncnc6N)O)O)O)O)O
CACTVS 3.341Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[CH](O)[CH](O)[CH](O)CO[P](O)(=O)O[P](O)(=O)OC[CH]4O[CH]([CH](O)[CH]4O)n5cnc6c(N)ncnc56)c2cc1C
ACDLabs 10.04O=C2C3=Nc1cc(c(cc1N(C3=NC(=O)N2)CC(O)C(O)C(O)COP(=O)(O)OP(=O)(O)OCC6OC(n5cnc4c(ncnc45)N)C(O)C6O)C)C
FormulaC27 H33 N9 O15 P2
NameFLAVIN-ADENINE DINUCLEOTIDE
ChEMBLCHEMBL1232653
DrugBankDB03147
ZINCZINC000008215434
PDB chain2ok8 Chain D Residue 415 [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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PDB2ok8 Ferredoxin-NADP(+) Reductase from Plasmodium falciparum Undergoes NADP(+)-dependent Dimerization and Inactivation: Functional and Crystallographic Analysis.
Resolution2.4 Å
Binding residue
(original residue number in PDB)		R101 L102 Y103 S104 A117 I118 H121 Y123 G136 Y137 C138 S139 T180 E314 Y316
Binding residue
(residue number reindexed from 1)		R62 L63 Y64 S65 A78 I79 H82 Y84 G87 Y88 C89 S90 T131 E259 Y261
Annotation score2
Enzymatic activity
Catalytic site (original residue number in PDB) Y103 S104 C284 E314 Y316
Catalytic site (residue number reindexed from 1) Y64 S65 C232 E259 Y261
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:2ok8, PDBe:2ok8, PDBj:2ok8
PDBsum2ok8
PubMed17258767
UniProtC6KT68|FENR_PLAF7 Ferredoxin--NADP reductase, apicoplast (Gene Name=FNR)

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