Structure of PDB 3ay6 Chain A Binding Site BS02

Receptor Information
>3ay6 Chain A (length=263) Species: 1404 (Priestia megaterium) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HHMYTDLKDKVVVITGGSTGLGRAMAVRFGQEEAKVVINYYNNEEEALDA
KKEVEEAGGQAIIVQGDVTKEEDVVNLVQTAIKEFGTLDVMINNAGVENP
VPSHELSLDNWNKVIDTNLTGAFLGSREAIKYFVENDIKGNVINMSSVHE
MIPWPLFVHYAASKGGMKLMTETLALEYAPKGIRVNNIGPGAMNTPINAE
KFADPVQRADVESMIPMGYIGKPEEVAAVAAFLASSQASYVTGITLFADG
GMTKYPSFQFGRG
Ligand information
Ligand IDBGC
InChIInChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6-/m1/s1
InChIKeyWQZGKKKJIJFFOK-VFUOTHLCSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6C(C1C(C(C(C(O1)O)O)O)O)O
CACTVS 3.370OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O
CACTVS 3.370OC[CH]1O[CH](O)[CH](O)[CH](O)[CH]1O
OpenEye OEToolkits 1.7.6C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O)O)O)O)O
ACDLabs 12.01OC1C(O)C(OC(O)C1O)CO
FormulaC6 H12 O6
Namebeta-D-glucopyranose;
beta-D-glucose;
D-glucose;
glucose
ChEMBLCHEMBL1614854
DrugBankDB02379
ZINCZINC000003833800
PDB chain3ay6 Chain A Residue 262 [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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PDB3ay6 Structure-guided mutagenesis for the improvement of substrate specificity of Bacillus megaterium glucose 1-dehydrogenase IV
Resolution2.1 Å
Binding residue
(original residue number in PDB)		E96 S145 H147 W152 Y158 N196 K199 M250
Binding residue
(residue number reindexed from 1)		E98 S147 H149 W154 Y160 N198 K201 M252
Annotation score5
Enzymatic activity
Catalytic site (original residue number in PDB) G18 S145 Y158 K162
Catalytic site (residue number reindexed from 1) G20 S147 Y160 K164
Enzyme Commision number 1.1.1.47: glucose 1-dehydrogenase [NAD(P)(+)].
Gene Ontology
Molecular Function
GO:0016491 oxidoreductase activity
GO:0042802 identical protein binding
GO:0047934 glucose 1-dehydrogenase (NAD+) activity
GO:0047935 glucose 1-dehydrogenase (NADP+) activity
GO:0047936 glucose 1-dehydrogenase [NAD(P)+] activity

View graph for
Molecular Function
External links
PDB RCSB:3ay6, PDBe:3ay6, PDBj:3ay6
PDBsum3ay6
PubMed22804868
UniProtP39485|DHG4_PRIMG Glucose 1-dehydrogenase 4 (Gene Name=gdhIV)

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