BioLiP

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 ID

FAD

InChI

InChI=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

InChIKey

VWWQXMAJTJZDQX-UYBVJOGSSA-N

SMILES

Software	SMILES
CACTVS 3.341	Cc1cc2N=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 1.5.0	Cc1cc2c(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 1.5.0	Cc1cc2c(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 3.341	Cc1cc2N=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 10.04	O=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

Formula

C27 H33 N9 O15 P2

Name

FLAVIN-ADENINE DINUCLEOTIDE

PDB chain

3jqq Chain B Residue 415 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

Global view

Local view

Structure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]

PDB	3jqq Plasmodium falciparum ferredoxin-NADP+ reductase His286 plays a dual role in NADP(H) binding and catalysis
Resolution	2.2 Å
Binding residue (original residue number in PDB)	R101 L102 Y103 S104 A117 I118 H121 Y123 G136 Y137 C138 S139 T180 Y316
Binding residue (residue number reindexed from 1)	R66 L67 Y68 S69 A82 I83 H86 Y88 G93 Y94 C95 S96 T137 Y263
Annotation score	2

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.

	Molecular Function
GO:0016491	oxidoreductase activity

PDB	RCSB:3jqq, PDBe:3jqq, PDBj:3jqq
PDBsum	3jqq
PubMed	19736991
UniProt	C6KT68\|FENR_PLAF7 Ferredoxin--NADP reductase, apicoplast (Gene Name=FNR)

[Back to BioLiP]

Structure of PDB 3jqq Chain B Binding Site BS01