Structure of PDB 5nit Chain A Binding Site BS01

Receptor Information
>5nit Chain A (length=581) Species: 5061 (Aspergillus niger) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GIEASLLTDPKDVSGRTVDYIIAGGGLVGLTTAARLTENPNISVLVIESG
SYESDRGPIIEDLNAYGDIFGSSVDHAYETVELATNNQTALVRSGNGLGG
STLVNGGTWTRPHKAQVDSWETVFGNEGWNWDNVAAYSLQAERARAPNAK
QIAAGHYFNTSCHGVNGTVHAGPRDTGDDYSPIVKALMSAVEDRGVPTKK
DFGCGDPHGVSMFPNTLHEDQVRSDAAREWLLPNYQRPNLQVLTGQYVGK
VLLSQNGTTPRAVGVEFGTHKGNTHNVYAKHEVLLAAGSAVSPTILEYSG
IGMKSILEPLGIDTVVDLPVGLNLQDQTTATVRSRITSAGAGQGQAAWFA
TFNETFGDYSEKAHELLNTKLEQWAEEAVARGGFHNTTALLIQYENYRDW
IVNHNVAYSELFLDTAGVASFDVWDLLPFTRGYVHILDKDPYLHHFAYDP
QYFLNELDLLGQAAATQLARNISNSGAMQTYFAGETIPGDNLAYDADLSA
WTEYIPYHFRPNYHGVGTCSMMPKEMGGVVDNAAKVYGVQGLRVIDGSIP
PTQVSSHVMTVFYAMALKISDAILEDYASMQ
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 chain5nit 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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PDB5nit Shuffling Active Site Substate Populations Affects Catalytic Activity: The Case of Glucose Oxidase.
Resolution1.87 Å
Binding residue
(original residue number in PDB)		G26 L29 V30 E50 S51 H78 R95 G97 N98 G102 S103 N107 G108 T110 Y249 V250 A289 Y515 G549 H559 V560 M561 F564
Binding residue
(residue number reindexed from 1)		G24 L27 V28 E48 S49 H76 R93 G95 N96 G100 S101 N105 G106 T108 Y247 V248 A287 Y513 G547 H557 V558 M559 F562
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) T357 W426 N514 H516 S558 H559
Catalytic site (residue number reindexed from 1) T355 W424 N512 H514 S556 H557
Enzyme Commision number 1.1.3.4: glucose oxidase.
Gene Ontology
Molecular Function
GO:0016491 oxidoreductase activity
GO:0016614 oxidoreductase activity, acting on CH-OH group of donors
GO:0046562 glucose oxidase activity
GO:0050660 flavin adenine dinucleotide binding
Cellular Component
GO:0005576 extracellular region

View graph for
Molecular Function
View graph for
Cellular Component
External links
PDB RCSB:5nit, PDBe:5nit, PDBj:5nit
PDBsum5nit
PubMed29291138
UniProtP13006|GOX_ASPNG Glucose oxidase (Gene Name=gox)

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