Structure of PDB 3nvj Chain A Binding Site BS02

Receptor Information
>3nvj Chain A (length=351) Species: 4932 (Saccharomyces cerevisiae) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GSFNELNAINENIRDDLSALLKSDFFKYFRLDLYKQCSFWDANDGLCLNR
ACSVDVVEDWDTLPEYWQPEILGSFNNDTMKEADDSDDEAKFLDQLCQTS
KNAVLIDLTANPERFTGYGGKQAGQIWSTIYQDNCFTIGETGESLAKDAF
YRLVSGFHASIGTHLSKEYLNTKTGKWEPNLDLFMARIGNFPDRVTNMYF
NYAVVAKALWKIQPYLPEFSFCDLVNKEIKNKMDNVISQLDTKIFNEDLV
FANDLSLTLKDEFRSRFKNVTKIMDCVQCDRCRLWGKIQTTGYATALKIL
FEINDADEFTKQHIVGKLTKYELIALLQTFGRLSESIESVNMFEKMYGKR
L
Ligand information
Ligand IDFAD
InChIInChI=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
InChIKeyVWWQXMAJTJZDQX-UYBVJOGSSA-N
SMILES
SoftwareSMILES
CACTVS 3.341Cc1cc2N=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 1.5.0Cc1cc2c(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 1.5.0Cc1cc2c(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 3.341Cc1cc2N=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 10.04O=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
FormulaC27 H33 N9 O15 P2
NameFLAVIN-ADENINE DINUCLEOTIDE
ChEMBLCHEMBL1232653
DrugBankDB03147
ZINCZINC000008215434
PDB chain3nvj Chain A Residue 1 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB3nvj Steps in reductive activation of the disulfide-generating enzyme Ero1p
Resolution3.2 Å
Binding residue
(original residue number in PDB)		D108 R187 F188 T189 Y191 G192 I199 W200 Y204 S228 H231 I234 R260 R267 M347 C355
Binding residue
(residue number reindexed from 1)		D55 R114 F115 T116 Y118 G119 I126 W127 Y131 S155 H158 I161 R187 R194 M274 C282
Annotation score1
Enzymatic activity
Enzyme Commision number 1.8.4.-
Gene Ontology
Molecular Function
GO:0015035 protein-disulfide reductase activity
GO:0016972 thiol oxidase activity
GO:0071949 FAD binding
Biological Process
GO:0034975 protein folding in endoplasmic reticulum
Cellular Component
GO:0005783 endoplasmic reticulum

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:3nvj, PDBe:3nvj, PDBj:3nvj
PDBsum3nvj
PubMed20669236
UniProtQ03103|ERO1_YEAST Endoplasmic oxidoreductin-1 (Gene Name=ERO1)

[Back to BioLiP]