Structure of PDB 1rq1 Chain A Binding Site BS02

Receptor Information
>1rq1 Chain A (length=356) Species: 4932 (Saccharomyces cerevisiae) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GSFNELNAINENIRDDLSALLKSDFFKYFRLDLYKQCSFWLCLNRACSVD
VVEDWDTLPEYWQPEILGSFNNDTMKEADDSDDECKFLDQLCQTSKKYCD
VNDFNGKNAVLIDLTANPERFTGYGGKQAGQIWSTIYQDNCFTIGETGES
LAKDAFYRLVSGFHASIGTHLSKEYLNTKTGKWEPNLDLFMARIGNFPDR
VTNMYFNYAVVAKALWKIQPYLPEFSFCDLVNKEIKNKMDNVISQLDTKI
FNEDLVFANDLSLTLKDEFRSRFNVTKIMDCVQCDRCRLWGKIQTTGYAT
ALKILFEINDADEFTKQHIVGKLTKYELIALLQTFGRLSESIESVNMFEK
MYGKRL
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 chain1rq1 Chain A Residue 634 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1rq1 Structure of ero1p, source of disulfide bonds for oxidative protein folding in the cell.
Resolution2.8 Å
Binding residue
(original residue number in PDB)		D108 R187 F188 T189 Y191 I199 W200 Y204 S228 H231 A232 I234 L238 R260 R267 M347 C355
Binding residue
(residue number reindexed from 1)		D50 R120 F121 T122 Y124 I132 W133 Y137 S161 H164 A165 I167 L171 R193 R200 M279 C287
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

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Molecular Function
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Biological Process
View graph for
Cellular Component
External links
PDB RCSB:1rq1, PDBe:1rq1, PDBj:1rq1
PDBsum1rq1
PubMed15163408
UniProtQ03103|ERO1_YEAST Endoplasmic oxidoreductin-1 (Gene Name=ERO1)

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