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Receptor Information

>1yoa Chain A (length=159) Species: 300852 (Thermus thermophilus HB8) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

MNLEAKKKVLRSFTYGLYVLTAKDGDEVAAGTVNWVTQASFQPPLVAVGL
KRDSHLHALVERTGKLALMTLAHDQKAIAQDFFKPTVREGDRLNGHPFEP
SPTFGLPLLTELPYWLEAEVRHLYPGGDHSLVVAEVVEAGVRREEKPLVM
WDTGWFYGG

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

1yoa Chain A Residue 401 [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	1yoa Crystal structure of a flavoenzyme TTHA0420 from Thermus thermophilus HB8
Resolution	1.9 Å
Binding residue (original residue number in PDB)	A29 G31 T32 V33 N34 W35 G49 L50 K51 H55 F83 Y157
Binding residue (residue number reindexed from 1)	A29 G31 T32 V33 N34 W35 G49 L50 K51 H55 F83 Y157
Annotation score	2

Enzyme Commision number

	Molecular Function
GO:0000166	nucleotide binding
GO:0010181	FMN binding
GO:0016646	oxidoreductase activity, acting on the CH-NH group of donors, NAD or NADP as acceptor
GO:0042602	riboflavin reductase (NADPH) activity

PDB	RCSB:1yoa, PDBe:1yoa, PDBj:1yoa
PDBsum	1yoa
PubMed
UniProt	Q5SL73

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Structure of PDB 1yoa Chain A Binding Site BS01