Receptor
PDB id Resolution Class Description Source Keywords
5E50 1.38 Å NON-ENZYME: OTHER APLF/XRCC4 COMPLEX HOMO SAPIENS FHA DOMAIN APLF XRCC4 COMPLEX LYASE
Ref.: VERSATILITY IN PHOSPHO-DEPENDENT MOLECULAR RECOGNIT THE XRCC1 AND XRCC4 DNA-DAMAGE SCAFFOLDS BY APRATAX FHA DOMAINS. DNA REPAIR (AMST.) V. 35 116 2015
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ALA TYR ASP GLU SEP TPO ASP GLU GLU D:228;
C:228;
Valid;
Valid;
Atoms found LESS than expected: % Diff = 0.085;
Atoms found LESS than expected: % Diff = 0.146;
Kd = 7 uM
1038.72 n/a [P+](...
MG C:301;
D:301;
Invalid;
Invalid;
none;
none;
submit data
24.305 Mg [Mg+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5E50 1.38 Å NON-ENZYME: OTHER APLF/XRCC4 COMPLEX HOMO SAPIENS FHA DOMAIN APLF XRCC4 COMPLEX LYASE
Ref.: VERSATILITY IN PHOSPHO-DEPENDENT MOLECULAR RECOGNIT THE XRCC1 AND XRCC4 DNA-DAMAGE SCAFFOLDS BY APRATAX FHA DOMAINS. DNA REPAIR (AMST.) V. 35 116 2015
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1256 families.
1 5E50 Kd = 7 uM ALA TYR ASP GLU SEP TPO ASP GLU GLU n/a n/a
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1068 families.
1 5E50 Kd = 7 uM ALA TYR ASP GLU SEP TPO ASP GLU GLU n/a n/a
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 922 families.
1 5E50 Kd = 7 uM ALA TYR ASP GLU SEP TPO ASP GLU GLU n/a n/a
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: ALA TYR ASP GLU SEP TPO ASP GLU GLU; Similar ligands found: 11
No: Ligand ECFP6 Tc MDL keys Tc
1 ALA TYR ASP GLU SEP TPO ASP GLU GLU 1 1
2 TYR ALA GLY SEP TPO ASP GLU ASN 0.58209 0.852459
3 ASP SEP TYR GLU VAL LEU ASP LEU 0.485507 0.928571
4 ACE PTR GLU GLU ILE ACE 0.478992 0.842105
5 LYS LYS ALA THR GLN ALA SEP GLN GLU TYR 0.478632 0.981481
6 GLU LEU LYS TPO GLU ARG TYR 0.442857 0.787879
7 SEP GLN GLU TYR NH2 0.440678 0.962963
8 GLU ASP GLU ASP PHE GLU ILE LEU SEP LEU 0.422819 0.842105
9 GLU ARG GLU SEP GLU PHE ASP ILE GLU ASP 0.422819 0.738462
10 GLN TYR PHE MET TPO GLU PTR VAL ALA 0.402516 0.787879
11 GLN SER TYR TPO VAL 0.401575 0.896552
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5E50; Ligand: ALA TYR ASP GLU SEP TPO ASP GLU GLU; Similar sites found: 15
This union binding pocket(no: 1) in the query (biounit: 5e50.bio2) has 15 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1LNX URI 0.008121 0.416 None
2 1VBJ NAP 0.02868 0.40521 3.6036
3 1ZGD NAP 0.03503 0.40191 3.6036
4 5CUQ NSC 0.04412 0.40002 3.6036
5 2Q7V FAD 0.04927 0.40595 4.5045
6 1YXM ADE 0.01614 0.40178 4.5045
7 1I1N SAH 0.0158 0.41864 5.40541
8 5JBE MAL 0.005153 0.43277 6.30631
9 3RWO GDP 0.02007 0.40917 7.20721
10 4K81 GTP 0.02424 0.40637 8.10811
11 1VP5 NAP 0.02494 0.40837 13.5135
12 2PIE GLU LEU LYS TPO GLU ARG TYR 0.0000577 0.53578 14.4144
13 3BC1 GNP 0.02764 0.40204 16.9492
14 1NVU GTP 0.03193 0.40019 29.7297
15 2W3O TYR ALA GLY SEP TPO ASP GLU ASN 0.0000000001771 0.77665 34.2342
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