Structure of PDB 3ahr Chain A Binding Site BS01

Receptor Information
>3ahr Chain A (length=362) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RCFCQVSGYLDDCTCDVETIDRFNNYRLFPRLQKLLESDYFRYYKVNLKR
PCPFWNDISQCCEQAERLGAVDESLSEETQKAVLQWTKHDDSSDNFSPEA
EYVDLLLNPERYTGYKGPDAWKIWNVIYEENCFKPGLCVEKRAFYRLISG
LHASINVHLSARYLLQETWLEKKWGHNITEFQQRFDGILTEGEGPRRLKN
LYFLYLIELRALSKVLPFFERPDFQLFTGNKIQDEENKMLLLEILHEIKS
FPLHFDENSFFAGDKKEAHKLKEDFRLHFRNISRIMDCVGCFKCRLWGKL
QTQGLGTALKILFSEKLIANMPESGPSYEFHLTRQEIVSLFNAFGRISTS
VKELENFRNLLQ
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 chain3ahr Chain A Residue 1 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3ahr Crystal structures of human Ero1-alpha reveal the mechanisms of regulated and targeted oxidation of PDI
Resolution3.07 Å
Binding residue
(original residue number in PDB)		R187 T189 Y191 W197 W200 Y204 S252 H255 A256 I258 N259 L262 R287 R300 C397
Binding residue
(residue number reindexed from 1)		R111 T113 Y115 W121 W124 Y128 S149 H152 A153 I155 N156 L159 R184 R197 C294
Annotation score1
Enzymatic activity
Enzyme Commision number 1.8.4.-
Gene Ontology
Molecular Function
GO:0015035 protein-disulfide reductase activity
GO:0016491 oxidoreductase 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
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Cellular Component
External links
PDB RCSB:3ahr, PDBe:3ahr, PDBj:3ahr
PDBsum3ahr
PubMed20834232
UniProtQ96HE7|ERO1A_HUMAN ERO1-like protein alpha (Gene Name=ERO1A)

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