Receptor
PDB id Resolution Class Description Source Keywords
3K05 1.33 Å NON-ENZYME: CELL_CYCLE THE CRYSTAL STRUCTURE OF MDC1 BRCT T2067D IN COMPLEX WITH A RECOGNITION TETRAPEPTIDE WITH AN AMIDATED C-TERMINUS HOMO SAPIENS BRCT DOMAIN PROTEIN-PEPTIDE COMPLEX PHOSPHO PROTEIN BINDINDNA DAMAGE RESPONSE CELL CYCLE DNA DAMAGE DNA REPAIR NUPHOSPHOPROTEIN PROTEIN BINDING
Ref.: COMPARISON OF THE STRUCTURES AND PEPTIDE BINDING SPECIFICITIES OF THE BRCT DOMAINS OF MDC1 AND BRCA1 STRUCTURE V. 18 167 2010
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
GOL A:1;
B:1;
B:2090;
B:2091;
 Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
 submit data
92.094 C3 H8 O3 C(C(C...
SEP GLN GLU TYR NH2 C:139;
D:139;
 Valid;
Valid;
 none;
none;
 Ki = 51 uM
603.502 n/a P(=O)...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3K05 1.33 Å NON-ENZYME: CELL_CYCLE THE CRYSTAL STRUCTURE OF MDC1 BRCT T2067D IN COMPLEX WITH A RECOGNITION TETRAPEPTIDE WITH AN AMIDATED C-TERMINUS HOMO SAPIENS BRCT DOMAIN PROTEIN-PEPTIDE COMPLEX PHOSPHO PROTEIN BINDINDNA DAMAGE RESPONSE CELL CYCLE DNA DAMAGE DNA REPAIR NUPHOSPHOPROTEIN PROTEIN BINDING
Ref.: COMPARISON OF THE STRUCTURES AND PEPTIDE BINDING SPECIFICITIES OF THE BRCT DOMAINS OF MDC1 AND BRCA1 STRUCTURE V. 18 167 2010
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 29 families.
1 2AZM - LYS LYS ALA THR GLN ALA SEP GLN GLU TYR n/a n/a
2 3K05 Ki = 51 uM SEP GLN GLU TYR NH2 n/a n/a
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 20 families.
1 2AZM - LYS LYS ALA THR GLN ALA SEP GLN GLU TYR n/a n/a
2 3K05 Ki = 51 uM SEP GLN GLU TYR NH2 n/a n/a
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 14 families.
1 2AZM - LYS LYS ALA THR GLN ALA SEP GLN GLU TYR n/a n/a
2 3K05 Ki = 51 uM SEP GLN GLU TYR NH2 n/a n/a
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: SEP GLN GLU TYR NH2; Similar ligands found: 25
No: Ligand ECFP6 Tc MDL keys Tc
1 SEP GLN GLU TYR NH2 1 1
2 SEP GLN GLU PTR 0.662921 0.981132
3 LYS LYS ALA THR GLN ALA SEP GLN GLU TYR 0.591398 0.981481
4 TYR GLN PHE 0.52809 0.709091
5 SER GLN ASN TYR 0.494624 0.785714
6 GLU GLU GLN GLU GLU TYR 0.460674 0.754717
7 ASP PHE GLU ASP TYR GLU PHE ASP 0.447619 0.724138
8 GLU ASN GLN LYS GLU TYR PHE PHE 0.445455 0.688525
9 THR ASN GLU PHE TYR PHE 0.44 0.701754
10 ASP LEU TYR CYS TYR GLU GLN LEU ASN 0.435897 0.68254
11 GLU GLU TYR LEU GLN ALA PHE THR TYR 0.435484 0.7
12 TYR GLN SER LYS LEU 0.433962 0.721311
13 LEU GLU PHE GLN GLY 0.432692 0.6
14 GLU GLN TYR LYS PHE TYR SER VAL 0.432203 0.698413
15 THR ASN GLU PHE TYR ALA 0.431193 0.711864
16 SER GLN TYR TYR TYR ASN SER LEU 0.422018 0.709677
17 TYR ASP GLN ILE LEU 0.420561 0.689655
18 THR ASN GLU TYR TYR VAL 0.42 0.666667
19 TYR ALA GLY SEP TPO ASP GLU ASN 0.419847 0.852459
20 GLN SER TYR TPO VAL 0.418182 0.896552
21 ACE ALA ARG THR GLU VAL TYR NH2 0.415254 0.6875
22 TYR PHE SER SEP ASN 0.414414 0.862069
23 ASP ALA ASP GLU TYR LEU 0.412844 0.719298
24 GLU LEU LYS TPO GLU ARG TYR 0.40458 0.787879
25 ASP SEP TYR GLU VAL LEU ASP LEU 0.4 0.912281
Similar Ligands (3D)
Ligand no: 1; Ligand: SEP GLN GLU TYR NH2; Similar ligands found: 0
No: Ligand Similarity coefficient
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3K05; Ligand: SEP GLN GLU TYR NH2; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 3k05.bio2) has 16 residues
No: Leader PDB Ligand Sequence Similarity
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