Receptor
PDB id Resolution Class Description Source Keywords
3U3Z 1.5 Å NON-ENZYME: OTHER STRUCTURE OF HUMAN MICROCEPHALIN (MCPH1) TANDEM BRCT DOMAINS COMPLEX WITH AN H2A.X PEPTIDE PHOSPHORYLATED AT SER139 AND HOMO SAPIENS DNA REPAIR CELL CYCLE REGULATION CELL CYCLE
Ref.: DUAL RECOGNITION OF PHOSPHOSERINE AND PHOSPHOTYROSI HISTONE VARIANT H2A.X BY DNA DAMAGE RESPONSE PROTEI PROC.NATL.ACAD.SCI.USA V. 109 14381 2012
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
GOL A:1;
A:2;
 Invalid;
Invalid;
 none;
none;
 submit data
92.094 C3 H8 O3 C(C(C...
SEP GLN GLU PTR B:1;
 Valid;
 none;
 Kd = 4.4 uM
680.433 n/a P(=O)...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3U3Z 1.5 Å NON-ENZYME: OTHER STRUCTURE OF HUMAN MICROCEPHALIN (MCPH1) TANDEM BRCT DOMAINS COMPLEX WITH AN H2A.X PEPTIDE PHOSPHORYLATED AT SER139 AND HOMO SAPIENS DNA REPAIR CELL CYCLE REGULATION CELL CYCLE
Ref.: DUAL RECOGNITION OF PHOSPHOSERINE AND PHOSPHOTYROSI HISTONE VARIANT H2A.X BY DNA DAMAGE RESPONSE PROTEI PROC.NATL.ACAD.SCI.USA V. 109 14381 2012
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1610 families.
1 3U3Z Kd = 4.4 uM SEP GLN GLU PTR 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 1331 families.
1 3U3Z Kd = 4.4 uM SEP GLN GLU PTR 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 1144 families.
1 3U3Z Kd = 4.4 uM SEP GLN GLU PTR n/a n/a
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: SEP GLN GLU PTR; Similar ligands found: 31
No: Ligand ECFP6 Tc MDL keys Tc
1 SEP GLN GLU PTR 1 1
2 SEP GLN GLU TYR NH2 0.662921 0.981132
3 LYS LYS ALA THR GLN ALA SEP GLN GLU TYR 0.5625 0.962963
4 ACE PTR GLU GLU ILE ACE 0.525773 0.839286
5 ACE PTR GLU GLU GLY 0.521277 0.842105
6 ASP GLU PTR GLU ASN VAL ASP 0.514019 0.859649
7 ACE PTR GLU GLU ILE GLU 0.5 0.824561
8 SER PTR VAL ASN VAL GLN ASN 0.486486 0.864407
9 LEU THR GLU PTR VAL ALA THR ARG 0.480392 0.859649
10 SER GLN ASN TYR 0.46875 0.767857
11 TYR GLN PHE 0.468085 0.690909
12 LEU ASP GLU PTR VAL ALA THR ARG 0.461538 0.872727
13 PRO GLU SEP LEU GLU SER CYS PHE 0.443478 0.783333
14 GLU VAL PTR GLU SER PRO 0.438017 0.753623
15 ASN LYS PTR GLY ASN CA 0.4375 0.862069
16 GLU GLU GLN GLU GLU TYR 0.434783 0.735849
17 ACE PTR GLU DIP 0.432692 0.738462
18 PRO GLN PTR GLU GLU ILE PRO ILE 0.428571 0.7
19 BE2 GLU PTR ILE ASN GLN NH2 0.427419 0.765625
20 PRO GLN PTR GLU PTR ILE PRO ALA 0.425373 0.680556
21 LEU GLU PHE GLN GLY 0.424528 0.610169
22 GLU GLU TYR LEU GLN ALA PHE THR TYR 0.417323 0.683333
23 ALA PTR ARG 0.413462 0.8
24 GLN TYR PHE MET TPO GLU PTR VAL ALA 0.412587 0.772727
25 GLU ASN GLN LYS GLU TYR PHE PHE 0.412281 0.672131
26 GLU GLY GLN PTR GLN PRO GLN PRO ALA 0.404412 0.731343
27 LYS PRO PHE PTR VAL ASN VAL GLU PHE 0.40411 0.684932
28 ALA GLU THR PHE 0.40404 0.660714
29 THR ASN GLU PHE TYR PHE 0.403846 0.684211
30 ACE PTR GLU DIY 0.401709 0.685714
31 GLY GLU ALA TPO VAL PTR ALA 0.4 0.862069
Similar Ligands (3D)
Ligand no: 1; Ligand: SEP GLN GLU PTR; 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 : 3U3Z; Ligand: SEP GLN GLU PTR; 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: 3u3z.bio1) has 13 residues
No: Leader PDB Ligand Sequence Similarity
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