Structure of PDB 8qve Chain A Binding Site BS01

Receptor Information
>8qve Chain A (length=495) Species: 200253 (Deinococcus aerius) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QEIDVLIVGSGPIGATFARVLAERSPQTSVLLIDAGPQLTPRPGLHVKNI
PDPAERERAQVRSQGPTQYVYGTPTPAQRAEAGEEAHEGAPTRPGLLARP
GTFLLGSPEMPAAALSTNVGGMGAHWTCACPPPGNTERIGFIPEEEWQAA
FDEANRLLGVTQQAYPETDAARAIRQALMGAFGERLSPERPVQPMPLAAR
TEGGERRWAGVDVVLGPLAEEGHGTGFTLHSETLCHRLTVDGDRVTGAVL
EHLPTGERYEVRARVVVVAADSLRTPQLLWASGIRPPALGHYLNDQPQVL
GAVQLNPALLPENAGRAAGGVSWVPFHSPSHPYHGQVMELEASPIPIPVT
GTPVVGLGWFCAKEVRYEDHIAFSESETDYLGLPRMTVHHTLTPADEAVI
EQAKAEVELAIRALGRPLPFLLPSGSSLHYQGTVRMGEQDDGQSVCDSHS
RVWGYRNLFVGGNGVIPTSTACNPTITSVALAVRACDGIAALLAG
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 chain8qve Chain A Residue 601 [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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PDB8qve Structural and Functional Characterization of a Gene Cluster Responsible for Deglycosylation of C-glucosyl Flavonoids and Xanthonoids by Deinococcus aerius.
Resolution1.7 Å
Binding residue
(original residue number in PDB)		V12 G13 G15 P16 I17 D38 A39 S120 T121 G125 M126 W130 T131 A133 L238 C239 A274 R278 P348 L439 N484 T486
Binding residue
(residue number reindexed from 1)		V8 G9 G11 P12 I13 D34 A35 S116 T117 G121 M122 W126 T127 A129 L234 C235 A270 R274 P344 L428 N473 T475
Annotation score4
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding

View graph for
Molecular Function
External links
PDB RCSB:8qve, PDBe:8qve, PDBj:8qve
PDBsum8qve
PubMed38508304
UniProtA0A2I9D0D5

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