Receptor
PDB id Resolution Class Description Source Keywords
2W3O 1.85 Å EC: 3.1.3.32 CRYSTAL STRUCTURE OF THE HUMAN PNKP FHA DOMAIN IN COMPLEX WITH AN XRCC1-DERIVED PHOSPHOPEPTIDE HOMO SAPIENS HYDROLASETRANSFERASE/PEPTIDE HYDROLASE TRANSFERASE/PEPTIDE FHA PNKP XRCC1 KINASE NUCLEUS POLYNUCLEOTIDE KINASE 3-prime PHOSPHATASE DNA DAMAGE DNA REPAIR TRANSFERASE ATP-BINDING MULTIFUNCTIONAL ENZYME POLYMORPHISM PHOSPHOPROTEIN PHOSPHO- PEPTIDE NUCLEOTIDE-BINDING BASE EXCISION REPAIR
Ref.: SPECIFIC RECOGNITION OF A MULTIPLY PHOSPHORYLATED MOTIF IN THE DNA REPAIR SCAFFOLD XRCC1 BY THE FHA DOMAIN OF HUMAN PNK. NUCLEIC ACIDS RES. V. 37 1701 2009
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CA A:1108;
A:1109;
B:1109;
B:1110;
C:1008;
D:1008;
 Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
 none;
none;
none;
none;
none;
none;
 submit data
40.078 Ca [Ca+2...
TYR ALA GLY SEP TPO ASP GLU ASN C:515;
D:515;
 Valid;
Valid;
 none;
none;
 Kd = 0.19 uM
994.731 n/a P(=O)...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2W3O 1.85 Å EC: 3.1.3.32 CRYSTAL STRUCTURE OF THE HUMAN PNKP FHA DOMAIN IN COMPLEX WITH AN XRCC1-DERIVED PHOSPHOPEPTIDE HOMO SAPIENS HYDROLASETRANSFERASE/PEPTIDE HYDROLASE TRANSFERASE/PEPTIDE FHA PNKP XRCC1 KINASE NUCLEUS POLYNUCLEOTIDE KINASE 3-prime PHOSPHATASE DNA DAMAGE DNA REPAIR TRANSFERASE ATP-BINDING MULTIFUNCTIONAL ENZYME POLYMORPHISM PHOSPHOPROTEIN PHOSPHO- PEPTIDE NUCLEOTIDE-BINDING BASE EXCISION REPAIR
Ref.: SPECIFIC RECOGNITION OF A MULTIPLY PHOSPHORYLATED MOTIF IN THE DNA REPAIR SCAFFOLD XRCC1 BY THE FHA DOMAIN OF HUMAN PNK. NUCLEIC ACIDS RES. V. 37 1701 2009
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 2W3O Kd = 0.19 uM TYR ALA GLY SEP TPO ASP GLU ASN 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 1 families.
1 2W3O Kd = 0.19 uM TYR ALA GLY SEP TPO ASP GLU ASN 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 1 families.
1 2W3O Kd = 0.19 uM TYR ALA GLY SEP TPO ASP GLU ASN n/a n/a
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: TYR ALA GLY SEP TPO ASP GLU ASN; Similar ligands found: 24
No: Ligand ECFP6 Tc MDL keys Tc
1 TYR ALA GLY SEP TPO ASP GLU ASN 1 1
2 ASP SEP TYR GLU VAL LEU ASP LEU 0.510204 0.870968
3 GLN TYR PHE MET TPO GLU PTR VAL ALA 0.463415 0.838235
4 SER LEU GLU VAL TPO GLU ALA ASP THR 0.453901 0.83871
5 ASP ALA ASP GLU TYR LEU 0.447761 0.693548
6 GLU LEU LYS TPO GLU ARG TYR 0.445161 0.785714
7 TYR LEU ASP SEP GLY ILE HIS SER GLY ALA 0.441718 0.830986
8 GLU ASP GLU ASP PHE GLU ILE LEU SEP LEU 0.436709 0.765625
9 ASP LEU TYR CYS TYR GLU GLN LEU ASN 0.434483 0.712121
10 TYR VAL ASP GLY ALA 0.434109 0.754098
11 TYR ASP GLN ILE LEU 0.422222 0.666667
12 SEP GLN GLU TYR NH2 0.419847 0.852459
13 ALA GLN ASP ILE TYR ARG ALA SER TYR 0.41358 0.714286
14 LYS LYS ALA THR GLN ALA SEP GLN GLU TYR 0.413534 0.868852
15 GLU ARG GLU SEP GLU PHE ASP ILE GLU ASP 0.411043 0.73913
16 TYR LEU ASP SER GLY ILE HIS SER GLY ALA 0.410853 0.709677
17 GLN SER TYR TPO VAL 0.410072 0.918033
18 MET GLU ASP TPO GLN ALA ILE ASP 0.409396 0.701493
19 ASN ALA LEU LEU ARG TYR LEU LEU ASP 0.405405 0.720588
20 SER ILE TYR PHE TPO PRO GLU LEU TYR ASP 0.404494 0.763158
21 PHE GLU ALA ASN GLY ASN LEU ILE 0.403974 0.714286
22 GLU VAL TYR GLU SER 0.402985 0.737705
23 PHE LYS TPO GLU GLY PRO ASP SER ASP 0.401198 0.708333
24 GLY ALA GLU VAL PHE TYR VAL ASP GLY ALA 0.4 0.746032
Similar Ligands (3D)
Ligand no: 1; Ligand: TYR ALA GLY SEP TPO ASP GLU ASN; 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 : 2W3O; Ligand: TYR ALA GLY SEP TPO ASP GLU ASN; Similar sites found with APoc: 1
This union binding pocket(no: 1) in the query (biounit: 2w3o.bio2) has 16 residues
No: Leader PDB Ligand Sequence Similarity
1 5E50 ALA TYR ASP GLU SEP TPO ASP GLU GLU 34.2342
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