Structure of PDB 4p2l Chain B Binding Site BS01

Receptor Information
>4p2l Chain B (length=493) Species: 10116 (Rattus norvegicus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LYSSSDPLTLLDADTVRPAVLGSSSAWAVEFFASWCGHCIAFAPTWKELA
NDVKDWRPALNLAVLDCADETNSAVCREFNIAGFPTVRFFKAFSKNGTGT
ALPAAGANVQTLRMRLIDALESHRDTWPPACPPLEPAKLKDINEFFTRSK
AEYLALIFEREDSYLGREVTLDLSQFHAVAVRRVLNSESDVVSKFAVTDF
PSCYLLLRNGSVSRVPVLVESRPFYTSYLRGLPGLTREAPPPTVWKFADR
SKIYMADLESALHYILRVEVGKFSVLEGQRLVALKKFVAVLAKYFPGQPL
VQNFLHSINDWLQKQQKKKIPYSYFKAALDSHKENAVLAEKVNWIGCQGS
EPHFRGFPCSLWVLFHFLTVQAHRYSEAHPQEPADGQEVLQAMRSYVQSF
FGCRDCANHFEQMAAASMHQVKSPSNAVLWLWTSHNRVNARLSGALSEDP
QFPKVQWPPRELCSACHNVPLWDLGATLNFLKAHFSPANIVRD
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 chain4p2l 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

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PDB4p2l Enzyme structure captures four cysteines aligned for disulfide relay.
Resolution2.9 Å
Binding residue
(original residue number in PDB)		R404 P407 C408 W411 H415 C455 F459 W481 H484 N485 R490 L491 K503 W506
Binding residue
(residue number reindexed from 1)		R355 P358 C359 W362 H366 C406 F410 W432 H435 N436 R441 L442 K454 W457
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:4p2l, PDBe:4p2l, PDBj:4p2l
PDBsum4p2l
PubMed24888638
UniProtQ6IUU3|QSOX1_RAT Sulfhydryl oxidase 1 (Gene Name=Qsox1)

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