Structure of PDB 6yji Chain B Binding Site BS01

Receptor Information
>6yji Chain B (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]
NKADVISKCLDDAGIRNVIDTDSSWAQETVMFQKRLKPDPEAIAFPENSD
EVASALKCARESKVKANALGPAHSFQGNGFGIPGNLVINMAAFDEVSYDK
KSTLLTFGGGTHVGPVQKYLWDTAGRHVPHVRGAHVGVTGSSIGGGFGTT
SRYLGTPMDNLVEIQYMLYNGTIVNAKKGSDLFWAAQGAGASFGIILSTK
TKTFKPQFDKAINFTLSMGDLTPEAGAKALVAIQDYSLSKDCPDTWAFRW
NIMAPPYDGTGYFYGNPSSFDSVMAPLVKKLKTISSNTAVKSTVLPWWDL
EVAVAGPGMNQPNGGALGGRSFYTQSLTTTTDHPLTVKQAQILFEGTTLA
FNRTDMTKFGYMDLWGGVSRSIKDSDTAYAHGKNLWLIRWDANAIGAYPS
DGISYMRASIKPFEDSLVKGGAKLRGFVNYADTELTEKEWSSRLYDGNFE
RLKQIKARYDPEGLFINHRQSIPLP
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 chain6yji Chain B 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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PDB6yji Discovery of fungal oligosaccharide-oxidising flavo-enzymes with previously unknown substrates, redox-activity profiles and interplay with LPMOs.
Resolution1.64 Å
Binding residue
(original residue number in PDB)		F56 A92 G94 P95 A96 H97 S98 F99 N102 G103 G133 V155 R156 V160 G161 G164 S165 I220 F451 N453
Binding residue
(residue number reindexed from 1)		F32 A68 G70 P71 A72 H73 S74 F75 N78 G79 G109 V131 R132 V136 G137 G140 S141 I196 F427 N429
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:6yji, PDBe:6yji, PDBj:6yji
PDBsum6yji
PubMed33837197
UniProtI1RWY4

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