Structure of PDB 3ahq Chain A Binding Site BS01

Receptor Information
>3ahq Chain A (length=356) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RCFCQVSGYLDDCTCDVETIDRFNNYRLFPRLQKLLESDYFRYYKVNLKR
PCPFWNEQAERLGAVDESLSEETQKAVLQWTKHDDSSDNFSPEAEYVDLL
LNPERYTGYKGPDAWKIWNVIYEENCFKPGLCVEKRAFYRLISGLHASIN
VHLSARYLLQETWLEKKWGHNITEFQQRFDGILTEGEGPRRLKNLYFLYL
IELRALSKVLPFFERPDFQLFTGNKIQDEENKMLLLEILHEIKSFPLHFD
ENSFFAGDKKEAHKLKEDFRLHFRNISRIMDCVGCFKCRLWGKLQTQGLG
TALKILFSEKLIANMPESGPSYEFHLTRQEIVSLFNAFGRISTSVKELEN
FRNLLQ
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 chain3ahq 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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PDB3ahq Crystal structures of human Ero1-alpha reveal the mechanisms of regulated and targeted oxidation of PDI
Resolution2.35 Å
Binding residue
(original residue number in PDB)		R187 Y188 T189 Y191 W197 W200 Y204 S252 H255 I258 N259 L262 R287 R300 M389 C397
Binding residue
(residue number reindexed from 1)		R105 Y106 T107 Y109 W115 W118 Y122 S143 H146 I149 N150 L153 R178 R191 M280 C288
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:3ahq, PDBe:3ahq, PDBj:3ahq
PDBsum3ahq
PubMed20834232
UniProtQ96HE7|ERO1A_HUMAN ERO1-like protein alpha (Gene Name=ERO1A)

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