Structure of PDB 4nte Chain A Binding Site BS01

Receptor Information
>4nte Chain A (length=292) Species: 536 (Chromobacterium violaceum) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MLFDVIVIGGSHAGQSAALQIARARRRVLVIDAGARRNRFASQSHGVIGQ
DGRSPDAIAADGKAQLLAYPNAQWREDSVVRAERSGYTLICASGQHYRAC
QLVLAFGVVDELPELEGLEERWGESVFHCPYCHGYELDGGRIGVLGSGPL
SYLSAMLMPEWGQTVFLTDASFEPDEEQREALARRGVEIVRDRIARIVDR
ATVELADGRRIAFDGLFTMNRMRLSSPVAEQLGCAIEEGPLGPYVRTDDA
METSTPGVFACGDITHRGGTVALAIGNGALAGIAAHRKLVFG
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 chain4nte Chain A Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4nte Flavoenzyme-Catalyzed Formation of Disulfide Bonds in Natural Products
Resolution1.9 Å
Binding residue
(original residue number in PDB)		I11 S14 H15 A16 D35 A36 A38 R40 N41 S47 H48 S81 V82 F111 W127 C137 H138 G267 D268 G274 T275 V276
Binding residue
(residue number reindexed from 1)		I8 S11 H12 A13 D32 A33 A35 R37 N38 S44 H45 S78 V79 F106 W122 C132 H133 G262 D263 G269 T270 V271
Annotation score2
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0004791 thioredoxin-disulfide reductase (NADPH) activity
GO:0016491 oxidoreductase activity
Biological Process
GO:0045454 cell redox homeostasis
GO:0098869 cellular oxidant detoxification

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Molecular Function
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Biological Process
External links
PDB RCSB:4nte, PDBe:4nte, PDBj:4nte
PDBsum4nte
PubMed24446392
UniProtA4ZPY8

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