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Receptor Information

>1jr8 Chain B (length=105) Species: 4932 (Saccharomyces cerevisiae) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

DKVKKEVGRASWKYFHTLLARFPDEPTPEEREKLHTFIGLYAELYPCGEC
SYHFVKLIEKYPVQTSSRTAAAMWGCHIHNKVNEYLKKDIYDCATILEDY
DCGCS

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

1jr8 Chain B Residue 334 [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	1jr8 A new FAD-binding fold and intersubunit disulfide shuttle in the thiol oxidase Erv2p.
Resolution	1.5 Å
Binding residue (original residue number in PDB)	K11 G15 R16 W19 H23 Y52 C57 F61 C83 H86 N87 L93 K95 Y98 Y107
Binding residue (residue number reindexed from 1)	K4 G8 R9 W12 H16 Y45 C50 F54 C76 H79 N80 L86 K88 Y91 Y100
Annotation score	1

Enzyme Commision number

1.8.3.2: thiol oxidase.

	Molecular Function
GO:0016971	flavin-dependent sulfhydryl oxidase activity
GO:0016972	thiol oxidase activity

PDB	RCSB:1jr8, PDBe:1jr8, PDBj:1jr8
PDBsum	1jr8
PubMed	11740506
UniProt	Q12284\|ERV2_YEAST FAD-linked sulfhydryl oxidase ERV2 (Gene Name=ERV2)

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Structure of PDB 1jr8 Chain B Binding Site BS01