Structure of PDB 4owk Chain G Binding Site BS01

Receptor Information
>4owk Chain G (length=131) Species: 216895 (Vibrio vulnificus CMCP6) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MAHVTLQSLSNNDLCLDVYGENGDKTVAGGSVNGWSCHGSWNQVWGLDKE
ERYRSRVASDRCLTVNADKTLTVEQCGANLAQKWYWEGDKLISRYVDGNN
TRYLLNIVGGRNVQVTPENEANQARWKPTLQ
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 chain4owk Chain G Residue 501 [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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PDB4owk Glycan Specificity of the Vibrio vulnificus Hemolysin Lectin Outlines Evolutionary History of Membrane Targeting by a Toxin Family.
Resolution2.0 Å
Binding residue
(original residue number in PDB)
D353 Y355 K361 W371 H374 N378
Binding residue
(residue number reindexed from 1)
D17 Y19 K25 W35 H38 N42
Annotation score4
Binding affinityMOAD: Kd=131uM
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:4owk, PDBe:4owk, PDBj:4owk
PDBsum4owk
PubMed24862282
UniProtP19247|VVHA_VIBVU Cytolysin (Gene Name=vvhA)

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