Structure of PDB 1fiq Chain A Binding Site BS03
Receptor Information
>1fiq Chain A (length=164) Species:
9913
(Bos taurus) [
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TADELVFFVNGKKVVEKNADPETTLLAYLRRKLGLRGTKLGCGEGGCGAC
TVMLSKYDRLQDKIIHFSANACLAPICTLHHVAVTTVEGIGSTKTRLHPV
QERIAKSHGSQCGFCTPGIVMSMYTLLRNQPEPTVEEIEDAFQGNLCRCT
GYRPILQGFRTFAK
Ligand information
Ligand ID
FAD
InChI
InChI=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
InChIKey
VWWQXMAJTJZDQX-UYBVJOGSSA-N
SMILES
Software
SMILES
CACTVS 3.341
Cc1cc2N=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 1.5.0
Cc1cc2c(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 1.5.0
Cc1cc2c(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 3.341
Cc1cc2N=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 10.04
O=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
Formula
C27 H33 N9 O15 P2
Name
FLAVIN-ADENINE DINUCLEOTIDE
ChEMBL
CHEMBL1232653
DrugBank
DB03147
ZINC
ZINC000008215434
PDB chain
1fiq Chain B Residue 606 [
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Receptor-Ligand Complex Structure
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PDB
1fiq
Crystal structures of bovine milk xanthine dehydrogenase and xanthine oxidase: structure-based mechanism of conversion.
Resolution
2.5 Å
Binding residue
(original residue number in PDB)
G46 G47
Binding residue
(residue number reindexed from 1)
G45 G46
Annotation score
2
Enzymatic activity
Enzyme Commision number
1.17.1.4
: xanthine dehydrogenase.
1.17.3.2
: xanthine oxidase.
Gene Ontology
Molecular Function
GO:0005506
iron ion binding
GO:0016491
oxidoreductase activity
GO:0046872
metal ion binding
GO:0051536
iron-sulfur cluster binding
GO:0051537
2 iron, 2 sulfur cluster binding
View graph for
Molecular Function
External links
PDB
RCSB:1fiq
,
PDBe:1fiq
,
PDBj:1fiq
PDBsum
1fiq
PubMed
11005854
UniProt
P80457
|XDH_BOVIN Xanthine dehydrogenase/oxidase (Gene Name=XDH)
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