Structure of PDB 3hsu Chain A Binding Site BS01

Receptor Information
>3hsu Chain A (length=475) Species: 5046 (Sarocladium strictum) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NSINACLAAADVEFHEEDSEGWDMDGTAFNLRVDYDPAAIAIPRSTEDIA
AAVQCGLDAGVQISAKGGGHSYGSYGFGGEDGHLMLELDRMYRVSVDDNN
VATIQGGARLGYTALELLDQGNRALSHGTAPAVGVGGHVLGGGYGFATHT
HGLTLDWLIGATVVLADASIVHVSETENADLFWALRGGGGGFAIVSEFEF
NTFEAPEIITTYQVTTTWNRKQHVAGLKALQDWAQNTMPRELSMRLEINA
NALNWEGNFFGNAKDLKKILQPIMKKAGGKSTISKLVETDWYGQINTYLY
GADLNITYNYDVHEYFYANSLTAPRLSDEAIQAFVDYKFDNSSVRPGRGW
WIQWDFHGGKNSALAAVSNDETAYAHRDQLWLWQFYDSIYDYENNTSPYP
ESGFEFMQGFVATIEDTLPEDRKGKYFNYADTTLTKEEAQKLYWRGNLEK
LQAIKAKYDPEDVFGNVVSVEPIAY
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 chain3hsu Chain A Residue 502 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB3hsu Functional roles of the 6-S-cysteinyl, 8alpha-N1-histidyl FAD in glucooligosaccharide oxidase from Acremonium strictum
Resolution1.69 Å
Binding residue
(original residue number in PDB)		F29 A65 K66 G67 G68 G69 H70 S71 Y75 L88 G106 A130 V133 G134 G136 G137 H138 L140 Y144 V195 Y426 N428 Y429
Binding residue
(residue number reindexed from 1)		F29 A65 K66 G67 G68 G69 H70 S71 Y75 L88 G106 A130 V133 G134 G136 G137 H138 L140 Y144 V195 Y426 N428 Y429
Annotation score1
Enzymatic activity
Enzyme Commision number 1.1.3.-
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0016491 oxidoreductase activity
GO:0046872 metal ion binding
GO:0050660 flavin adenine dinucleotide binding
GO:0071949 FAD binding
Cellular Component
GO:0005576 extracellular region

View graph for
Molecular Function
View graph for
Cellular Component
External links
PDB RCSB:3hsu, PDBe:3hsu, PDBj:3hsu
PDBsum3hsu
PubMed18768475
UniProtQ6PW77|GOOX_SARSR Glucooligosaccharide oxidase (Gene Name=gluO)

[Back to BioLiP]