Structure of PDB 6y0r Chain AAA Binding Site BS01

Receptor Information
>6y0r Chain AAA (length=468) Species: 229533 (Fusarium graminearum PH-1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EAVNSCLTQAKVPTDAQGSQSWKEDGTAYNLRLPFEPAAIAVPTTVAQVS
AAVECGAKHGVAISAKSGGHSYTSLGFGGEDGHLMIELDRMYSVKLAKDG
TAKIQPGARLGHVATELWNQGKRALAHGTCPGVGLGGHALHGGYGMVARK
HGLTLDLMIGATVVLPTGKVVHCSKTENSDLFWGIRGAGANFGVVVELEF
QTFAAPEKITYFDIGLNWDQNTAPQGLYDFQEFGKGMPAEITMQMGVSKN
GYSVDGAYIGDEASLRKALQPLVQKFGGVQVTATTVDWMGLVTHFAGAGV
NVNPTSASYDAHDNFYASSLAAPALTLAEFKSFVNFVSTTGKSSSHSWWL
QMDITGGTYSAVSKPKPSDTAYVHRDTLLLFQFYDSVAATAQYPSDGFNL
IKGLRQSISSSLKAGTWGMYANYPDSQIKNDRATEMYWGSNVAKLEAVKA
KYDPKNLFRNPQSIKPKA
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 chain6y0r Chain AAA Residue 501 [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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PDB6y0r Analysis of the structure and substrate scope of chitooligosaccharide oxidase reveals high affinity for C2-modified glucosamines.
Resolution1.611 Å
Binding residue
(original residue number in PDB)		Y53 A89 K90 S91 G92 G93 H94 S95 L99 P130 G152 T153 C154 V157 G158 G161 H162 L164 H165 Y168 A214 V219 Y444 N446 Y447
Binding residue
(residue number reindexed from 1)		Y29 A65 K66 S67 G68 G69 H70 S71 L75 P106 G128 T129 C130 V133 G134 G137 H138 L140 H141 Y144 A190 V195 Y420 N422 Y423
Annotation score1
Enzymatic activity
Enzyme Commision number 1.1.3.-
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:6y0r, PDBe:6y0r, PDBj:6y0r
PDBsum6y0r
PubMed32491191
UniProtI1S2K2|CHITO_GIBZE Chitooligosaccharide oxidase (Gene Name=chitO)

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