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Receptor Information

>2xnj Chain B (length=250) Species: 562 (Escherichia coli) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

ADWVTGKVTKVQNWTDALFSLTVHAPVLPFTAGQFTKLGLEIDGERVQRA
YSYVNSPDNPDLEFYLVTVVYTNDAGEVVKGKLSPRLAALKPGDEVQVVS
EAAGFFVLDEVPHCETLWMLATGTAIGPYLSILRLGKDLDRFKNLVLVHA
ARYAADLSYLPLMQELEKRYEGKLRIQTVVSRETAAGSLTGRIPALIESG
ELESTIGLPMNKETSHVMLCGNPQMVRDTQQLLKETRQMTKHGHMTAEHY

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

2xnj Chain B Residue 1257 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

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Structure summary

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PDB	2xnj Swapping Fad Binding Motifs between Plastidic and Bacterial Ferredoxin-Nadp(H) Reductases.
Resolution	1.9 Å
Binding residue (original residue number in PDB)	F36 R50 A51 Y52 S53 Y66 V70 Y72 G82 K83 L84 S85 T125 Y256
Binding residue (residue number reindexed from 1)	F35 R49 A50 Y51 S52 Y65 V69 Y71 G81 K82 L83 S84 T124 Y250
Annotation score	2
Binding affinity	MOAD: Kd=1.1nM

Catalytic site (original residue number in PDB)	F36 Y52 S53 C221 E254 Y256
Catalytic site (residue number reindexed from 1)	F35 Y51 S52 C220 E248 Y250
Enzyme Commision number	1.18.1.2: ferredoxin--NADP(+) reductase. 1.19.1.1: flavodoxin--NADP(+) reductase.

	Molecular Function
GO:0004324	ferredoxin-NADP+ reductase activity
GO:0016491	oxidoreductase activity

PDB	RCSB:2xnj, PDBe:2xnj, PDBj:2xnj
PDBsum	2xnj
PubMed	21306142
UniProt	P28861\|FENR_ECOLI Flavodoxin/ferredoxin--NADP reductase (Gene Name=fpr)

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Structure of PDB 2xnj Chain B Binding Site BS01