Structure of PDB 2ofd Chain B Binding Site BS02

Receptor Information
>2ofd Chain B (length=141) Species: 39291 (Agroathelia rolfsii) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TYKITVRVYQTNPNAFFHPVEKTVWKYANGGTWTITDDQHVLTMGGSGTS
GTLRFHADNGESFTATFGVHNYKRWCDIVTNLAADETGMVINQQYYSQKN
REEARERQLSNYEVKNAKGRNFEIVYTEAEGNDLHANLIIG
Ligand information
Ligand IDNGA
InChIInChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5-,6+,7-,8-/m1/s1
InChIKeyOVRNDRQMDRJTHS-JAJWTYFOSA-N
SMILES
SoftwareSMILES
CACTVS 3.352CC(=O)N[CH]1[CH](O)O[CH](CO)[CH](O)[CH]1O
CACTVS 3.352CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@H](O)[C@@H]1O
ACDLabs 10.04O=C(NC1C(O)C(O)C(OC1O)CO)C
OpenEye OEToolkits 1.7.0CC(=O)NC1C(C(C(OC1O)CO)O)O
OpenEye OEToolkits 1.7.0CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@H]1O)CO)O)O
FormulaC8 H15 N O6
Name2-acetamido-2-deoxy-beta-D-galactopyranose;
N-acetyl-beta-D-galactosamine;
2-acetamido-2-deoxy-beta-D-galactose;
2-acetamido-2-deoxy-D-galactose;
2-acetamido-2-deoxy-galactose;
N-ACETYL-D-GALACTOSAMINE
ChEMBLCHEMBL39064
DrugBank
ZINCZINC000003861733
PDB chain2ofd Chain B Residue 145 [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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PDB2ofd Structural Basis for the Carbohydrate Recognition of the Sclerotium rolfsii Lectin
Resolution1.96 Å
Binding residue
(original residue number in PDB)		D77 I78 V79 T80 R101 Y112
Binding residue
(residue number reindexed from 1)		D77 I78 V79 T80 R101 Y112
Annotation score4
External links