Target Binding Site Detail

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Target General Information
Ligand General Information
Drug Binding Sites of Target
References
Target General Information  Top
Target ID T18779 Target Info
Target Name Mucin-1 (MUC1)
Synonyms Tumour-associated antigen mucin 1; Tumor-associated mucin; Tumor-associated epithelial membraneantigen; Tumor-associated epithelial membrane antigen; Polymorphic epithelial mucin; Peanut-reactive urinary mucin; PUM; PEMT; PEM; MUC-1; Krebs von den Lungen-6; KL-6; H23AG; Episialin; EMA; Carcinoma-associated mucin; Cancer antigen 15-3; CD227 antigen; CD227; CA 15-3; Breast carcinoma-associated antigen DF3
Target Type Clinical trial Target
Gene Name MUC1
UniProt ID
MUC1_HUMAN
Ligand General Information  Top
Ligand Name N-Acetyl-beta-D-galactosamine Ligand Info
Canonical SMILES CC(=O)NC1C(C(C(OC1O)CO)O)O
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
PubChem Compound ID 440552
Drug Binding Sites of Target  Top
PDB ID: 7V64      Crystal structure of Antibody 16A in complex with MUC1 Glycopeptide(GlycoT)
Method X-ray diffraction Resolution 1.56 Å Mutation No [1]
PDB Sequence
STAPPAHG
Residue
Distance (Å)
SER6
4.640
THR7
1.853
ALA8
2.732
Residue
Distance (Å)
PRO9
2.736
PRO10
2.506
PDB ID: 7V7K      Crystal structure of Antibody 16A in complex with MUC1 Glycopeptide(GlycoST)
Method X-ray diffraction Resolution 2.20 Å Mutation No [2]
PDB Sequence
PAPGSTAPPA
11
HG
Residue
Distance (Å)
SER6
1.577
THR7
1.529
ALA8
2.748
Residue
Distance (Å)
PRO9
2.405
PRO10
2.547
PDB ID: 7VAZ      Crystal structure of antibody 14A in complex with MUC1 glycopeptide(GlycoS)
Method X-ray diffraction Resolution 2.73 Å Mutation No [3]
PDB Sequence
PGSTAPPAHG
13
Residue
Distance (Å)
SER6
1.374
THR7
3.786
Residue
Distance (Å)
ALA8
3.092
PDB ID: 7V8Q      Crystal structure of antibody 14A in complex with MUC1 Glycopeptide(GlycoT)
Method X-ray diffraction Resolution 3.20 Å Mutation No [4]
PDB Sequence
STAPPAHG
Click to Show 3D Structure of This Binding Site
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Residue
Distance (Å)
SER6
4.580
THR7
2.009
ALA8
3.878
PRO9
2.268
Residue
Distance (Å)
PRO10
2.263
HIS12
4.886
GLY13
4.432
PDB ID: 7VAC      Crystal structure of antibody 14A in complex with MUC1 glycopeptide(GlycoST)
Method X-ray diffraction Resolution 3.50 Å Mutation No [5]
PDB Sequence
GSTAPPAHG
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .NGA or .NGA2 or .NGA3 or :3NGA;style chemicals stick;color identity;select .G:5 or .G:6 or .G:7 or .G:8 or .G:9 or .G:10; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
GLY5
4.147
SER6
1.670
THR7
1.639
Residue
Distance (Å)
ALA8
3.144
PRO9
3.714
PRO10
3.473
PDB ID: 5T78      Crystal structure of therapeutic mAB AR20.5 in complex with MUC1 peptide
Method X-ray diffraction Resolution 2.20 Å Mutation No [6]
PDB Sequence
PDTRPAP
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .NGA or .NGA2 or .NGA3 or :3NGA;style chemicals stick;color identity;select .F:2 or .F:3 or .F:4 or .F:5 or .F:6 or .F:7; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
PRO2
2.785
ASP3
4.181
THR4
1.409
Residue
Distance (Å)
ARG5
2.773
PRO6
2.713
ALA7
4.188
References  Top
REF 1 Site-specific GalNAc modification on a MUC1 neoantigen epitope forms a basis for high-affinity antibody binding
REF 2 Site-specific GalNAc modification on a MUC1 neoantigen epitope forms a basis for high-affinity antibody binding
REF 3 Site-specific GalNAc modification on a MUC1 neoantigen epitope forms a basis for high-affinity antibody binding
REF 4 Site-specific GalNAc modification on a MUC1 neoantigen epitope forms a basis for high-affinity antibody binding
REF 5 Site-specific GalNAc modification on a MUC1 neoantigen epitope forms a basis for high-affinity antibody binding
REF 6 Glycosylation of MUC1 influences the binding of a therapeutic antibody by altering the conformational equilibrium of the antigen. Glycobiology. 2017 Jul 1;27(7):677-687.

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