Structure of PDB 4jna Chain A Binding Site BS03

Receptor Information
>4jna Chain A (length=296) Species: 536 (Chromobacterium violaceum) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SPMLFDVIVIGGSHAGQSAALQIARARRRVLVIDAGARRNRFASQSHGVI
GQDGRSPDAIAADGKAQLLAYPNAQWREDSVVRAERSDAGYTLICASGQH
YRACQLVLAFGVVDELPELEGLEERWGESVFHCPYCHGYELDGGRIGVLG
SGPLSYLSAMLMPEWGQTVFLTDASFEPDEEQREALARRGVEIVRDRIAR
IVDRATVELADGRRIAFDGLFTMNRMRLSSPVAEQLGCAIEEGPLGPYVR
TDDAMETSTPGVFACGDITHRGGTVALAIGNGALAGIAAHRKLVFG
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 chain4jna Chain A Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4jna The structural basis of an NADP+-independent dithiol oxidase in FK228 biosynthesis.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		S57 H58 A59 I77 D78 A79 A81 R83 N84 S90 H91 S124 V125 F154 C180 H181 G310 D311 G317 T318 V319
Binding residue
(residue number reindexed from 1)		S13 H14 A15 I33 D34 A35 A37 R39 N40 S46 H47 S80 V81 F110 C136 H137 G266 D267 G273 T274 V275
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

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:4jna, PDBe:4jna, PDBj:4jna
PDBsum4jna
PubMed24553401
UniProtA4ZPY8

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