Structure of PDB 5n1t Chain A Binding Site BS01

Receptor Information
>5n1t Chain A (length=393) Species: 713585 (Thioalkalivibrio paradoxus ARh 1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AQRVVVIGGGFGGSTCARYLRHFDPDLEVTLINPSDTYTTCPFSNLVLGG
ERDLASITHDLSQLEHHHGVRLVQRWVESIDADGHRVVLDDGSAIGYDRL
VVSPGIDLRWDAVEGYDQAAQEAMPHAWRPGEQTLLLRRQLEAMSDGGVV
VIAPPANPFRCPPGPYERASLIAHYLKHHKPRSKILILDAKDAFAKQGLF
QTGWETLYPGMIEWVPGIEGGTVERVDAATGEVFTPSGRYRGDVVNLIPP
QHAGAIARNTGLTDDSGWCPVNQQTFESLQIPHIHVIGDASIAGAMPKAG
FAANSQAKVCAAAVVAALHGFDPTEPSWSSTCYSLVGPEYGISVSAVYRL
DNGSIVASEGAGVSPGEADDHFRQLEAVYARGWYDNITAEMYG
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 chain5n1t 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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PDB5n1t Structure of the flavocytochrome c sulfide dehydrogenase associated with the copper-binding protein CopC from the haloalkaliphilic sulfur-oxidizing bacterium Thioalkalivibrio paradoxusARh 1.
Resolution2.6 Å
Binding residue
(original residue number in PDB)		G42 F43 N65 P66 Y70 C73 P74 W108 V109 S135 P136 W160 R192 C193 I288 G320 D321 K330 A331 G332 F333 W415
Binding residue
(residue number reindexed from 1)		G10 F11 N33 P34 Y38 C41 P42 W76 V77 S103 P104 W128 R160 C161 I256 G288 D289 K298 A299 G300 F301 W383
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) R161 C193 K228 C364 L367 Q406
Catalytic site (residue number reindexed from 1) R129 C161 K196 C332 L335 Q374
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0016491 oxidoreductase activity
GO:0050660 flavin adenine dinucleotide binding

View graph for
Molecular Function
External links
PDB RCSB:5n1t, PDBe:5n1t, PDBj:5n1t
PDBsum5n1t
PubMed29968673
UniProtW0DP88

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