Structure of PDB 3t58 Chain C Binding Site BS01

Receptor Information
>3t58 Chain C (length=501) Species: 10090 (Mus musculus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SVLYSSSDPLTLLDADSVRPTVLGSSSAWAVEFFASWCGHAIAFAPTWKE
LANDVKDWRPALNLAVLDCAEETNSAVCREFNIAGFPTVRFFQAFTKNGS
GATLPGAGANVQTLRMRLIDALESHRDTWPPACPPLEPAKLNDIDGFFTR
NKADYLALVFEREDSYLGREVTLDLSQYHAVAVRRVLNTESDLVNKFGVT
DFPSCYLLLRNGSVSRVPVLVESRSFYTSYLRGLPGLTRDAPAPTVWKFA
DRSKIYMADLESALHYILRVEVGKFSVLEGQRLVALKKFVAVLAKYFPGQ
PLVQNFLHSINDWLQKQQKKRIPYSFFKAALDSRKEDAVLTEKVNWVGCQ
GSEPHFRGFPCSLWVLFHFLTVQANRYSEAHPQEPADGQEVLQAMRSYVQ
FFFGCRDSADHFEQMAAASMHQVRSPSNAILWLWTSHNRVNARLSGALSE
DPHFPKVQWPPRELCSACHNELNGQVPLWDLGATLNFLKAHFSPANIVID
S
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 chain3t58 Chain C Residue 601 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB3t58 The dynamic disulphide relay of quiescin sulphydryl oxidase.
Resolution2.4 Å
Binding residue
(original residue number in PDB)		R404 P407 C408 L410 W411 H415 S455 H458 W481 H484 N485 N488 R490 L491 K503 W506
Binding residue
(residue number reindexed from 1)		R357 P360 C361 L363 W364 H368 S408 H411 W434 H437 N438 N441 R443 L444 K456 W459
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:3t58, PDBe:3t58, PDBj:3t58
PDBsum3t58
PubMed22801504
UniProtQ8BND5|QSOX1_MOUSE Sulfhydryl oxidase 1 (Gene Name=Qsox1)

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