Structure of PDB 4owk Chain B Binding Site BS01
Receptor Information
>4owk Chain B (length=131) Species:
216895
(Vibrio vulnificus CMCP6) [
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MAHVTLQSLSNNDLCLDVYGENGDKTVAGGSVNGWSCHGSWNQVWGLDKE
ERYRSRVASDRCLTVNADKTLTVEQCGANLAQKWYWEGDKLISRYVDGNN
TRYLLNIVGGRNVQVTPENEANQARWKPTLQ
Ligand information
Ligand ID
NGA
InChI
InChI=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
InChIKey
OVRNDRQMDRJTHS-JAJWTYFOSA-N
SMILES
Software
SMILES
CACTVS 3.352
CC(=O)N[CH]1[CH](O)O[CH](CO)[CH](O)[CH]1O
CACTVS 3.352
CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@H](O)[C@@H]1O
ACDLabs 10.04
O=C(NC1C(O)C(O)C(OC1O)CO)C
OpenEye OEToolkits 1.7.0
CC(=O)NC1C(C(C(OC1O)CO)O)O
OpenEye OEToolkits 1.7.0
CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@H]1O)CO)O)O
Formula
C8 H15 N O6
Name
2-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
ChEMBL
CHEMBL39064
DrugBank
ZINC
ZINC000003861733
PDB chain
4owk Chain B Residue 501 [
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Receptor-Ligand Complex Structure
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PDB
4owk
Glycan Specificity of the Vibrio vulnificus Hemolysin Lectin Outlines Evolutionary History of Membrane Targeting by a Toxin Family.
Resolution
2.0 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 score
4
Binding affinity
MOAD
: Kd=131uM
Enzymatic activity
Enzyme Commision number
?
External links
PDB
RCSB:4owk
,
PDBe:4owk
,
PDBj:4owk
PDBsum
4owk
PubMed
24862282
UniProt
P19247
|VVHA_VIBVU Cytolysin (Gene Name=vvhA)
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