Structure of PDB 6yjo Chain A Binding Site BS01

Receptor Information
>6yjo Chain A (length=475) Species: 229533 (Fusarium graminearum PH-1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
APAALNACLASKKVPYIPRDSAQWVKEVKPYNLRLAYTPAAIALPTTVKH
ISDAVKCGDQNKVRVSAKSGGHSYGSFGYGGENGHLVIVVDAMDTVTLNK
DMSCTVQAGARLGHVATDLFQFGKRAIPHGSCPGVGIAGHALHGGYGFAS
RTHGLTLDTFLGATIVLTNGTIRYAADWEYYDLTWALRGAGSSFGIVAEL
GFQTFAAPETVTPFSIELDWNENEAVEGLLAMQKFAVTAPKELNMQIYMG
PSGQTIQGVYYGTRANLNTALRPLLGDLGAQISTASTGGWIQMLNKYANG
QALDQRRPYDQHSTFYSTSLMTKALTRNQVKSFARTLFDNMNDSDARHTW
YILIDLFGGPNSAVTNAKTLFTDLPINSAFPHRDKLLLWQFSDHGNYATH
ANNGFTVLKRFRDSVTKTMADGDWGMYANYLDTQLSNEEAVKRYYGKSLP
KLKKLKAELDPKDMFWNPQGIRPAA
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 chain6yjo 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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PDB6yjo Discovery of fungal oligosaccharide-oxidising flavo-enzymes with previously unknown substrates, redox-activity profiles and interplay with LPMOs.
Resolution2.38 Å
Binding residue
(original residue number in PDB)		Y61 A97 K98 S99 G100 G101 H102 S103 G160 C162 V165 G166 A168 G169 H170 H173 Y176 V227 Y457 N459 Y460
Binding residue
(residue number reindexed from 1)		Y31 A67 K68 S69 G70 G71 H72 S73 G130 C132 V135 G136 A138 G139 H140 H143 Y146 V197 Y427 N429 Y430
Annotation score4
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0016491 oxidoreductase activity
GO:0050660 flavin adenine dinucleotide binding
GO:0071949 FAD binding

View graph for
Molecular Function
External links
PDB RCSB:6yjo, PDBe:6yjo, PDBj:6yjo
PDBsum6yjo
PubMed33837197
UniProtA0A098DND1

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