Structure of PDB 4jn9 Chain A Binding Site BS01

Receptor Information
>4jn9 Chain A (length=299) Species: 536 (Chromobacterium violaceum) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SETSPMLFDVIVIGGSHAGQSAALQIARARRRVLVIDAGARRNRFASQSH
GVIGQDGRSPDAIAADGKAQLLAYPNAQWREDSVVRAERSDAGYTLICAS
GQHYRACQLVLAFGVVDELPELEGLEERWGESVFHCPYCHGYELDGGRIG
VLGSGPLSYLSAMLMPEWGQTVFLTDASFEPDEEQREALARRGVEIVRDR
IARIVDRATVELADGRRIAFDGLFTMNRMRLSSPVAEQLGCAIEEGPLGP
YVRTDDAMETSTPGVFACGDITHRGGTVALAIGNGALAGIAAHRKLVFG
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 chain4jn9 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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PDB4jn9 The structural basis of an NADP+-independent dithiol oxidase in FK228 biosynthesis.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		G55 S57 A59 I77 D78 A79 A81 R83 S90 H91 S124 V125 F154 C180 H181 G310 D311 G317 T318 V319
Binding residue
(residue number reindexed from 1)		G14 S16 A18 I36 D37 A38 A40 R42 S49 H50 S83 V84 F113 C139 H140 G269 D270 G276 T277 V278
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:4jn9, PDBe:4jn9, PDBj:4jn9
PDBsum4jn9
PubMed24553401
UniProtA4ZPY8

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