Structure of PDB 5j60 Chain B Binding Site BS01

Receptor Information
>5j60 Chain B (length=316) Species: 251221 (Gloeobacter violaceus PCC 7421) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SHMEQFDFDVVIVGGGPAGCTCALYTARSELKTVILDKNPAAGALAITHK
IANYPGVPGEMSGDHLLEVMRDQAVEFGTVYRRAQVYGLDLSEPVKKVYT
PEGIFTGRALVLATGAMGRIASIPGEAEYLGRGVSYCATCDGAFYRNREV
VVVGLNPEAVEEAQVLTKFASTVHWITPKDPHTGHADELLAHPSVKLWEK
TRLIRIKGEEAGVTAVEVRHPESDSQELLAEGVFVYLQGSKPITDFVAGQ
VEMKPDGGVWVDEMMQTSVPGVWGIGDIRNTPFKQAVVAAGDGCIAAMAI
DRFLNSRKAIKPDWAH
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 chain5j60 Chain B Residue 500 [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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PDB5j60 A New Member of the Thioredoxin Reductase Family from Early Oxygenic Photosynthetic Organisms.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		G14 P15 A16 L34 D35 K36 N37 G41 A42 L43 T46 I49 N51 V84 T112 G277 D278 K285 Q286 A287
Binding residue
(residue number reindexed from 1)		G16 P17 A18 L36 D37 K38 N39 G43 A44 L45 T48 I51 N53 V86 T114 G276 D277 K284 Q285 A286
Annotation score2
Enzymatic activity
Catalytic site (original residue number in PDB) C135 C138 D139
Catalytic site (residue number reindexed from 1) C137 C140 D141
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0004791 thioredoxin-disulfide reductase (NADPH) activity
GO:0016491 oxidoreductase activity
GO:0046872 metal ion binding
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:5j60, PDBe:5j60, PDBj:5j60
PDBsum5j60
PubMed27418374
UniProtQ7NMP6

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