Structure of PDB 3t59 Chain B Binding Site BS01

Receptor Information
>3t59 Chain B (length=504) Species: 10090 (Mus musculus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LYSSSDPLTLLDADSVRPTVLGSSSAWAVEFFASWCGHAIAFAPTWKELA
NDVKDWRPALNLAVLDCAEETNSAVCREFNIAGFPTVRFFQAFTKNGSGA
TLPGAGANVQTLRMRLIDALESHRDTWPPACPPLEPAKLNDIDGFFTRNK
ADYLALVFEREDSYLGREVTLDLSQYHAVAVRRVLNTESDLVNKFGVTDF
PSCYLLLRNGSVSRVPVLVESRSFYTSYLRGLPGLTRDAPPDKIAPTVWK
FADRSKIYMADLESALHYILRVEVGKFSVLEGQRLVALKKFVAVLAKYFP
GQPLVQNFLHSINDWLQKQQKKRIPYSFFKAALDSRKEDAVLTEKVNWVG
CQGSEPHFRGFPCSLWVLFHFLTVQANRYSEAHPQEPADGQEVLQAMRSY
VQFFFGCRDSADHFEQMAAASMHQVRSPSNAILWLWTSHNRVNARLSGAL
SEDPHFPKVQWPPRELCSACHNELNGQVPLWDLGATLNFLKAHFSPANIV
IDSS
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 chain3t59 Chain B Residue 601 [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]
PDB3t59 The dynamic disulphide relay of quiescin sulphydryl oxidase.
Resolution2.8 Å
Binding residue
(original residue number in PDB)		R404 P407 C408 W411 V412 H415 F450 S455 F459 W481 H484 N485 V487 R490 L491 K503 W506
Binding residue
(residue number reindexed from 1)		R359 P362 C363 W366 V367 H370 F405 S410 F414 W436 H439 N440 V442 R445 L446 K458 W461
Annotation score1
Enzymatic activity
Enzyme Commision number 1.8.3.2: thiol oxidase.
Gene Ontology
Molecular Function
GO:0016971 flavin-dependent sulfhydryl oxidase activity
GO:0016972 thiol oxidase activity

View graph for
Molecular Function
External links
PDB RCSB:3t59, PDBe:3t59, PDBj:3t59
PDBsum3t59
PubMed22801504
UniProtQ8BND5|QSOX1_MOUSE Sulfhydryl oxidase 1 (Gene Name=Qsox1)

[Back to BioLiP]