Structure of PDB 3fbs Chain B Binding Site BS01

Receptor Information
>3fbs Chain B (length=295) Species: 176299 (Agrobacterium fabrum str. C58) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MKFDVIIIGGSYAGLSAALQLGRARKNILLVDAGERRNRFASHSHGFLGQ
DGKAPGEIIAEARRQIERYPTIHWVEGRVTDAKGSFGEFIVEIDGGRRET
AGRLILAMGVTDELPEIAGLRERWGSAVFHCPYCHGYELDQGKIGVIAAS
PMAIHHALMLPDWGETTFFTNGIVEPDADQHALLAARGVRVETTRIREIA
GHADVVLADGRSIALAGLFTQPKLRITVDWIEKLGCAVEEGPMGSTIVTD
PMKQTTARGIFACGDVARPAGSVALAVGDGAMAGAAAHRSILFPE
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 chain3fbs Chain B Residue 298 [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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PDB3fbs The crystal structure of the oxidoreductase from Agrobacterium tumefaciens
Resolution2.15 Å
Binding residue
(original residue number in PDB)		I8 G9 S11 Y12 A13 V31 D32 A33 G34 E35 R37 N38 H45 R78 V79 M108 H130 C134 H135 G264 D265 S272 V273
Binding residue
(residue number reindexed from 1)		I8 G9 S11 Y12 A13 V31 D32 A33 G34 E35 R37 N38 H45 R78 V79 M108 H130 C134 H135 G264 D265 S272 V273
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
GO:0046872 metal ion binding
Biological Process
GO:0045454 cell redox homeostasis
GO:0098869 cellular oxidant detoxification

View graph for
Molecular Function
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Biological Process
External links
PDB RCSB:3fbs, PDBe:3fbs, PDBj:3fbs
PDBsum3fbs
PubMed
UniProtA9CKI7

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