Structure of PDB 6o9n Chain B Binding Site BS01

Receptor Information
>6o9n Chain B (length=613) Species: 78579 (Thermothelomyces thermophilus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LRDDYDFVIVGGGTSGLTVADRLTEAFPAKNVLVIEYGDVHYAPGTFDPP
TDWITPQPDAPPSWSFNSLPNPDMANTTAFVLAGQVVGGSSAVNGMFFDR
ASRHDYDAWTAVGGSGFEQSSHKWDWEGLFPFFQKSVTFTEPPADIVQKY
HYTWDLSAYGNGSTPIYSSYPVFQWADQPLLNQAWQEMGINPVTECAGGD
KEGVCWVPASQHPVTARRSHAGLGHYADVLPRANYDLLVQHQVVRVVFPN
GPSHGPPLVEARSLADNHLFNVTVKGEVIISAGALHTPTVLQRSGIGPAS
FLDDAGIPVTLDLPGVGANLQDHCGPPVTWNYTEPYTGFFPLPSEMVNNA
TFKAEAITGFDEVPARGPYTLAGGNNAIFVSLPHLTADYGAITAKIRAMV
ADGTAASYLAADVRTIPGMVAGYEAQLLVLADLLDNPEAPSLETPWATSE
APQTSSVLAFLLHPLSRGSVRLNLSDPLAQPVLDYRSGSNPVDIDLHLAH
VRFLRGLLDTPTMQARGALETAPGSAVADSDEALGEYVRSHSTLSFMHPC
CTAAMLPEDRGGVVGPDLKVHGAEGLRVVDMSVMPLLPGAHLSATAYAVG
EKAADIIIQEWMD
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 chain6o9n Chain B Residue 701 [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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PDB6o9n Enzymatic versatility and thermostability of a new aryl-alcohol oxidase from Thermothelomyces thermophilus M77.
Resolution2.598 Å
Binding residue
(original residue number in PDB)		G42 G44 T45 S46 E67 Y68 W95 L113 G115 G120 S121 N125 G126 M127 F128 Q273 V274 A313 H317 M578 D611 M612 H622 L623 S624
Binding residue
(residue number reindexed from 1)		G11 G13 T14 S15 E36 Y37 W64 L82 G84 G89 S90 N94 G95 M96 F97 Q242 V243 A282 H286 M547 D580 M581 H591 L592 S593
Annotation score1
Enzymatic activity
Enzyme Commision number 1.1.3.7: aryl-alcohol oxidase.
Gene Ontology
Molecular Function
GO:0016614 oxidoreductase activity, acting on CH-OH group of donors
GO:0050660 flavin adenine dinucleotide binding

View graph for
Molecular Function
External links
PDB RCSB:6o9n, PDBe:6o9n, PDBj:6o9n
PDBsum6o9n
PubMed32653619
UniProtG2PZJ2

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