Structure of PDB 4a41 Chain A Binding Site BS02

Receptor Information
>4a41 Chain A (length=139) Species: 1502 (Clostridium perfringens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SALPQGNMKATATSEHPDVGNEGLAKFAIDGKENTIWHTKYNPVEELPQS
ITLELGGSYEINKFTYLPRSGAKNGNITKYELHVSEDGNNFRKISEGNWD
DSGSLKTLKFNSTKATHVKLVALEGVGGFASAAELNVFA
Ligand information
Ligand IDGAL
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-FPRJBGLDSA-N
SMILES
SoftwareSMILES
CACTVS 3.370OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O
OpenEye OEToolkits 1.7.2C(C1C(C(C(C(O1)O)O)O)O)O
CACTVS 3.370OC[CH]1O[CH](O)[CH](O)[CH](O)[CH]1O
ACDLabs 12.01OC1C(O)C(OC(O)C1O)CO
OpenEye OEToolkits 1.7.2C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O)O)O)O)O
FormulaC6 H12 O6
Namebeta-D-galactopyranose;
beta-D-galactose;
D-galactose;
galactose
ChEMBLCHEMBL300520
DrugBank
ZINCZINC000002597049
PDB chain4a41 Chain A Residue 2495 [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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PDB4a41 Carbohydrate Recognition by an Architecturally Complex Alpha-N-Acetylglucosaminidase from Clostridium Perfringens.
Resolution1.55 Å
Binding residue
(original residue number in PDB)		E1376 H1392 Y1395 R1423 N1428
Binding residue
(residue number reindexed from 1)		E22 H38 Y41 R69 N74
Annotation score4
Binding affinityMOAD: Kd=591uM
Enzymatic activity
Enzyme Commision number 3.2.1.50: alpha-N-acetylglucosaminidase.
External links