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Receptor Information

>5cho Chain B (length=163) Species: 77133 (uncultured bacterium) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

LRDSRSLRGIFSSFATGVTVVTVGGDSPHAMTANSFTSVSLDPPLILVCV
ECDAAMHGSLLEVGSFGVSVLAADQQHVALLYANRWRPRDPTQFDRPGWA
RGARTGAPLARGALAWFECALWRAYDAGDHSIFVGRLLTAERHDRRDALV
YHSGQFRGLPDRA

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

5cho Chain B Residue 201 [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	5cho Crystal Structure of BorF, the Flavin Reductase Component of a Bacterial Two-Component Tryptophan Halogenase
Resolution	2.37 Å
Binding residue (original residue number in PDB)	H59 M61 T62 A63 N64 S65 C79 V80 E81 A84 A85 M86 A113 R115 R117 R119 Y181
Binding residue (residue number reindexed from 1)	H29 M31 T32 A33 N34 S35 C49 V50 E51 A54 A55 M56 A83 R85 R87 R89 Y151
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:5cho, PDBe:5cho, PDBj:5cho
PDBsum	5cho
PubMed
UniProt	M9QXS1

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Structure of PDB 5cho Chain B Binding Site BS01