Receptor
PDB id Resolution Class Description Source Keywords
4IGK 1.75 Å EC: 6.3.2.- STRUCTURE OF HUMAN BRCA1 BRCT IN COMPLEX WITH ATRIP PEPTIDE HOMO SAPIENS CELL CYCLE DISEASE MUTATION DNA DAMAGE DNA REPAIR FATTY BIOSYNTHESIS LIGASE LIPID SYNTHESIS METAL-BINDING NUCLEPHOSPHOPROTEIN TUMOR SUPPRESSOR UBL CONJUGATION PATHWAY FINGER BRCT DOMAIN DNA DAMAGE RESPONSE PHOSPHO PEPTIDE INTERACTIONS DNA-BINDING PHOSPHO PEPTIDE BINDING TRANSCR
Ref.: STRUCTURAL BASIS FOR THE BRCA1 BRCT INTERACTION WIT PROTEINS ATRIP AND BAAT1. BIOCHEMISTRY V. 52 7618 2013
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ALA CYS SEP PRO GLN PHE GLY C:4;
D:5;
Valid;
Valid;
none;
none;
Kd = 28.2 uM
771.766 n/a SCC(N...
GOL A:1902;
A:1901;
B:1902;
B:1901;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4IFI 2.2 Å EC: 6.3.2.- STRUCTURE OF HUMAN BRCA1 BRCT IN COMPLEX WITH BAAT PEPTIDE HOMO SAPIENS CELL CYCLE DISEASE MUTATION DNA DAMAGE DNA REPAIR FATTY BIOSYNTHESIS LIGASE LIPID SYNTHESIS METAL-BINDING NUCLEPHOSPHOPROTEIN TUMOR SUPPRESSOR UBL CONJUGATION PATHWAY FINGER BRCT DOMAIN DNA DAMAGE RESPONSE PHOSPHO PEPTIDE INTERACTIONS DNA-BINDING PHOSPHO PEPTIDE BINDING TRANSCR
Ref.: STRUCTURAL BASIS FOR THE BRCA1 BRCT INTERACTION WIT PROTEINS ATRIP AND BAAT1. BIOCHEMISTRY V. 52 7618 2013
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 36 families.
1 1T15 - SER THR SEP PRO THR PHE ASN LYS n/a n/a
2 4IFI Kd = 3.34 uM ARG SEP PRO VAL PHE SER n/a n/a
3 4IGK Kd = 28.2 uM ALA CYS SEP PRO GLN PHE GLY n/a n/a
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 24 families.
1 1T15 - SER THR SEP PRO THR PHE ASN LYS n/a n/a
2 4IFI Kd = 3.34 uM ARG SEP PRO VAL PHE SER n/a n/a
3 4IGK Kd = 28.2 uM ALA CYS SEP PRO GLN PHE GLY n/a n/a
50% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 18 families.
1 1T15 - SER THR SEP PRO THR PHE ASN LYS n/a n/a
2 4IFI Kd = 3.34 uM ARG SEP PRO VAL PHE SER n/a n/a
3 4IGK Kd = 28.2 uM ALA CYS SEP PRO GLN PHE GLY n/a n/a
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: ALA CYS SEP PRO GLN PHE GLY; Similar ligands found: 45
No: Ligand ECFP6 Tc MDL keys Tc
1 ALA CYS SEP PRO GLN PHE GLY 1 1
2 ARG SEP PRO VAL PHE SER 0.52381 0.84507
3 ACE MET GLN SER SEP PRO LEU NH2 0.485714 0.859155
4 SER THR SEP PRO THR PHE ASN LYS 0.484076 0.911765
5 PHE GLN PRO GLN ASN GLY GLN PHE ILE 0.48 0.732394
6 LYS PRO SEP GLN GLU LEU 0.469697 0.852941
7 ALA DAL PRO PHE NIT 0.451128 0.649351
8 DPN PRO DAR CYS NH2 0.447761 0.735294
9 GLU GLY GLN PTR GLN PRO GLN PRO ALA 0.445161 0.84058
10 TYR GLN PHE GLY PRO ASP PHE PRO ILE ALA 0.445122 0.693333
11 TYR SEP PRO THR SEP PRO SER 0.442857 0.871429
12 ALA ARG SER HIS SEP TYR PRO ALA 0.439759 0.782051
13 GLY GLN VAL PRO PHE SER LYS GLU GLU CYS 0.43949 0.811594
14 PHE ASN PHE PRO GLN ILE THR 0.439189 0.736111
15 N7P THR SEP PRO SER TYR SET 0.439189 0.847222
16 ILE THR ASP GLN VAL PRO PHE SER VAL 0.436709 0.785714
17 SER TYR SEP PRO THR SEP PRO SEP TYR SER 0.435374 0.869565
18 ARG GLN PHE GLY PRO ASP PHE PRO THR ILE 0.435294 0.705128
19 ILE MET ASP GLN VAL PRO PHE SER VAL 0.434783 0.777778
20 1IP CYS PHE SER LYS PRO ARG 0.433962 0.780822
21 LEU TYR ALA SER PRO GLN LEU GLU GLY PHE 0.433735 0.716216
22 ASN TRP SER HIS PRO GLN PHE GLU LYS 0.433566 0.757143
23 LEU GLN ARG VAL LEU SEP ALA PRO PHE 0.433121 0.821918
24 LYS PRO PHE PTR VAL ASN VAL NH2 0.433121 0.821918
25 PRO SER TYR SEP PRO THR SEP PRO SER 0.430464 0.871429
26 GLN LEU SER PRO PHE PRO PHE ASP LEU 0.419355 0.75
27 SIN ALA LEU PRO PHE NIT 0.418919 0.6375
28 ALA THR PRO PHE GLN GLU 0.417323 0.757576
29 LYS PRO PHE PTR VAL ASN VAL GLU PHE 0.416667 0.810811
30 LYS GLN GLU PRO GLN GLU ILE ASP PHE 0.416149 0.75
31 ARG PRO PRO GLY PHE SER PRO PHE ALA 0.416149 0.753425
32 ALA PRO SER PTR VAL ASN VAL GLN ASN 0.414013 0.849315
33 LYS LEU PRO ALA GLN PHE TYR ILE LEU 0.413174 0.657895
34 TYR PRO PHE PHE NH2 0.412214 0.671429
35 TYR MET ASP PHE ASP ASP ASP ILE PRO PHE 0.41129 0.701493
36 PRO THR SEP PRO SER TYR 0.410596 0.884058
37 ARG PRO GLY ASN PHE LEU GLN SER ARG PRO 0.406977 0.736842
38 TYR MET PHE PRO ASN ALA PRO TYR LEU 0.404908 0.6625
39 ARG LEU TYR HIS SEP LEU PRO ALA 0.403509 0.75
40 SER TYR SER PRO THR SEP PRO SER 0.402985 0.880597
41 PHE ASN ARG PRO VAL 0.401361 0.736111
42 ARG THR PHE SER PRO THR TYR GLY LEU 0.401198 0.708861
43 THR PRO PRO SER PRO PHE 0.4 0.779412
44 ASP TYR GLU PRO ILE PRO GLU GLU ALA PHE 0.4 0.68
45 SER ILE TYR PHE TPO PRO GLU LEU TYR ASP 0.4 0.826667
Similar Binding Sites (Proteins are less than 50% similar to leader) APoc FAQ
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