Structure of PDB 5xhu Chain A Binding Site BS01

Receptor Information
>5xhu Chain A (length=329) Species: 1423 (Bacillus subtilis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EVYDVTIIGGGPIGLFTAFYCGMRELKTKVIEFLPKLGGKVSLFFPEKII
RDIGGIPGIAGKQLIEQLKEQAATFDPDIVLNQRVTGFERLDDGTIVLTG
SEGKKHYTRTVILACGMGTLEVNEFDSEDAARYAGKNLHYGVEKLDAFKG
KRVVISGGGDTAVDWANELEPIAASVTVVHRREEFGGMESSVTKMKQSSV
RVLTPYRLEQLNGDEEGIKSVTVCHTESGQRKDIEIDELIINHGFKIDLG
PMMEWGLEIEEGRVKADRHMRTNLPGVFVAGDAAFYESKLRLIAGGFTEG
PTAVNSAKAYLDPKAENMAMYSTHHKKLV
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 chain5xhu Chain A Residue 1000 [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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PDB5xhu Crystal structure of ycgT from bacillus subtilis
Resolution2.1 Å
Binding residue
(original residue number in PDB)		I13 G16 P17 I18 E37 F38 G44 K45 F50 D57 V90 C120 G123 T124 L125 G286 D287 L297 I298
Binding residue
(residue number reindexed from 1)		I8 G11 P12 I13 E32 F33 G39 K40 F45 D52 V85 C115 G118 T119 L120 G281 D282 L292 I293
Annotation score2
Enzymatic activity
Enzyme Commision number 1.18.1.2: ferredoxin--NADP(+) reductase.
Gene Ontology
Molecular Function
GO:0004324 ferredoxin-NADP+ reductase activity
GO:0004791 thioredoxin-disulfide reductase (NADPH) activity
GO:0016491 oxidoreductase activity
GO:0050660 flavin adenine dinucleotide binding
GO:0050661 NADP binding
Biological Process
GO:0045454 cell redox homeostasis
GO:0071281 cellular response to iron ion
GO:0098869 cellular oxidant detoxification

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:5xhu, PDBe:5xhu, PDBj:5xhu
PDBsum5xhu
PubMed
UniProtO31475|FENR1_BACSU Ferredoxin--NADP reductase 1 (Gene Name=ycgT)

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