Structure of PDB 4p2l Chain A Binding Site BS01

Receptor Information
>4p2l Chain A (length=498) Species: 10116 (Rattus norvegicus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VLYSSSDPLTLLDADTVRPAVLGSSSAWAVEFFASWCGHCIAFAPTWKEL
ANDVKDWRPALNLAVLDCADETNSAVCREFNIAGFPTVRFFKAFSKNGTG
TALPAAGANVQTLRMRLIDALESHRDTWPPACPPLEPAKLKDINEFFTRS
KAEYLALIFEREDSYLGREVTLDLSQFHAVAVRRVLNSESDVVSKFAVTD
FPSCYLLLRNGSVSRVPVLVESRPFYTSYLRGLPGLTREAPPPTVWKFAD
RSKIYMADLESALHYILRVEVGKFSVLEGQRLVALKKFVAVLAKYFPGQP
LVQNFLHSINDWLQKQQKKKIPYSYFKAALDSHKENAVLAEKVNWIGCQG
SEPHFRGFPCSLWVLFHFLTVQAHRYSEAHPQEPADGQEVLQAMRSYVQS
FFGCRDCANHFEQMAAASMHQVKSPSNAVLWLWTSHNRVNARLSGALSED
PQFPKVQWPPRELCSACHNEVNGVPLWDLGATLNFLKAHFSPANIVRD
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 A 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 N488 R490 L491 K503 W506
Binding residue
(residue number reindexed from 1)		R356 P359 C360 W363 H367 C407 F411 W433 H436 N437 N440 R442 L443 K455 W458
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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