Structure of PDB 1gee Chain F Binding Site BS01

Receptor Information
>1gee Chain F (length=261) Species: 1404 (Priestia megaterium) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MYKDLEGKVVVITGSSTGLGKSMAIRFATEKAKVVVNYRSKEDEANSVLE
EIKKVGGEAIAVKGDVTVESDVINLVQSAIKEFGKLDVMINNAGLENPVS
SHEMSLSDWNKVIDTNLTGAFLGSREAIKYFVENDIKGTVINMSSVHEKI
PWPLFVHYAASKGGMKLMTETLALEYAPKGIRVNNIGPGAINTPINAEKF
ADPEQRADVESMIPMGYIGEPEEIAAVAAWLASSEASYVTGITLFADGGM
TLYPSFQAGRG
Ligand information
Ligand IDNAD
InChIInChI=1S/C21H27N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1-4,7-8,10-11,13-16,20-21,29-32H,5-6H2,(H5-,22,23,24,25,33,34,35,36,37)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
InChIKeyBAWFJGJZGIEFAR-NNYOXOHSSA-N
SMILES
SoftwareSMILES
CACTVS 3.341NC(=O)c1ccc[n+](c1)[C@@H]2O[C@H](CO[P]([O-])(=O)O[P@](O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5c(N)ncnc45)[C@@H](O)[C@H]2O
OpenEye OEToolkits 1.5.0c1cc(c[n+](c1)C2C(C(C(O2)COP(=O)([O-])OP(=O)(O)OCC3C(C(C(O3)n4cnc5c4ncnc5N)O)O)O)O)C(=O)N
CACTVS 3.341NC(=O)c1ccc[n+](c1)[CH]2O[CH](CO[P]([O-])(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O)[CH]3O)n4cnc5c(N)ncnc45)[CH](O)[CH]2O
OpenEye OEToolkits 1.5.0c1cc(c[n+](c1)[C@H]2[C@@H]([C@@H]([C@H](O2)CO[P@@](=O)([O-])O[P@@](=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)O)O)O)O)C(=O)N
FormulaC21 H27 N7 O14 P2
NameNICOTINAMIDE-ADENINE-DINUCLEOTIDE
ChEMBLCHEMBL1234613
DrugBankDB14128
ZINC
PDB chain1gee Chain F Residue 4262 [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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PDB1gee Crystallization and preliminary X-ray analysis of glucose dehydrogenase from Bacillus megaterium IWG3
Resolution1.6 Å
Binding residue
(original residue number in PDB)		T17 G18 L19 R39 D65 V66 N92 A93 G94 M143 S145 Y158 P188 G189 I191 T193 I195 N196
Binding residue
(residue number reindexed from 1)		T17 G18 L19 R39 D65 V66 N92 A93 G94 M143 S145 Y158 P188 G189 I191 T193 I195 N196
Annotation score4
Enzymatic activity
Enzyme Commision number 1.1.1.47: glucose 1-dehydrogenase [NAD(P)(+)].
Gene Ontology
Molecular Function
GO:0016491 oxidoreductase activity
GO:0047934 glucose 1-dehydrogenase (NAD+) activity
GO:0047935 glucose 1-dehydrogenase (NADP+) activity
GO:0047936 glucose 1-dehydrogenase [NAD(P)+] activity
Biological Process
GO:0030435 sporulation resulting in formation of a cellular spore

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:1gee, PDBe:1gee, PDBj:1gee
PDBsum1gee
PubMed
UniProtP40288|DHG_PRIMG Glucose 1-dehydrogenase

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