Structure of PDB 3qd9 Chain A Binding Site BS01

Receptor Information
>3qd9 Chain A (length=388) Species: 5691 (Trypanosoma brucei) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PGLFHLDSSVVDLSGDDFSRVHRVAPLCPWIVLFYNDGCGASRRYASTFS
KFAGGLKVEHGKDALQIATAAAVNCASEVDLCRKYDINFVPRLFFFYPRD
SSLEHVAFENSHLEVDELESEVRRLVNKHMVVDDSLKERCIDMHFKLYTS
KEELVSSTDESGRFVETTELYATDIAGAFFSAMHYDVSLVGTEPRERLTA
LEDFVLLVKDSLPSIGADGVVSALESITAERPFTVASWQDAVVKSGIPFD
GSPRNVRWRTCRGSSPQYRGFPCGMWLLLHALTVNTPADRNVLEVIQNYI
RYFFSCKESRDHFIQFNFSPNEDPVLQLWRAHNNVNARLANVKDGADPLV
PKRQFPTLEACTECYDGAGNFIEAHVTGFLKQRYLWDP
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 chain3qd9 Chain A Residue 501 [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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PDB3qd9 The dynamic disulphide relay of quiescin sulphydryl oxidase.
Resolution3.3 Å
Binding residue
(original residue number in PDB)		R313 W320 H324 S353 H356 F357 W373 H376 N377 L383 K396 F399 Y428
Binding residue
(residue number reindexed from 1)		R269 W276 H280 S309 H312 F313 W329 H332 N333 L339 K352 F355 Y384
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:3qd9, PDBe:3qd9, PDBj:3qd9
PDBsum3qd9
PubMed22801504
UniProtQ585M6

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