Receptor
PDB id Resolution Class Description Source Keywords
1T15 1.85 Å EC: 6.3.2.- CRYSTAL STRUCTURE OF THE BRCA1 BRCT DOMAINS IN COMPLEX WITH THE PHOSPHORYLATED INTERACTING REGION FROM BACH1 HELICASE HOMO SAPIENS PROTEIN-PEPTIDE COMPLEX ANTITUMOR PROTEIN
Ref.: STRUCTURE AND MECHANISM OF BRCA1 BRCT DOMAIN RECOGNITION OF PHOSPHORYLATED BACH1 WITH IMPLICATIONS FOR CANCER NAT.STRUCT.MOL.BIOL. V. 11 512 2004
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
SER THR SEP PRO THR PHE ASN LYS B:6;
 Valid;
 none;
 submit data
944.934 n/a P(=O)...
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 41 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 27 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 21 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 (2D)
Ligand no: 1; Ligand: SER THR SEP PRO THR PHE ASN LYS; Similar ligands found: 93
No: Ligand ECFP6 Tc MDL keys Tc
1 SER THR SEP PRO THR PHE ASN LYS 1 1
2 ARG SEP PRO VAL PHE SER 0.585526 0.849315
3 GLY TYR GLU ASN PRO THR TYR LYS PHE PHE 0.561728 0.794521
4 N7P THR SEP PRO SER TYR SET 0.533333 0.902778
5 LYS PRO PHE PTR VAL ASN VAL NH2 0.531646 0.876712
6 TYR SEP PRO THR SEP PRO SER 0.531469 0.901408
7 PRO LYS ARG PRO THR THR LEU ASN LEU PHE 0.517442 0.8
8 LEU SER SER PRO VAL THR LYS SER PHE 0.515924 0.84058
9 PRO SER TYR SEP PRO THR SEP PRO SER 0.503226 0.901408
10 LYS LEU TYR GLN ASN PRO THR THR TYR ILE 0.5 0.786667
11 SER TYR SER PRO THR SEP PRO SER 0.485507 0.911765
12 ARG THR PHE SER PRO THR TYR GLY LEU 0.485207 0.7375
13 ALA CYS SEP PRO GLN PHE GLY 0.484076 0.911765
14 LYS PRO PHE PTR VAL ASN VAL GLU PHE 0.482558 0.864865
15 LYS THR PHE PRO PRO THR GLU PRO LYS 0.481481 0.84058
16 ARG THR TYR SEP GLY PRO MET ASN LYS VAL 0.475936 0.817073
17 ASN GLY TYR GLU ASN PRO THR TYR LYS 0.473373 0.794521
18 SER ILE TYR PHE TPO PRO GLU LEU TYR ASP 0.47191 0.855263
19 LYS PRO ILE VAL GLN TYR ASP ASN PHE 0.468208 0.763158
20 ALA ASN SER ARG PHE PRO THR SER ILE ILE 0.467836 0.8
21 ASP TYR ASN PRO TYR LEU LEU PHE LEU LYS 0.466258 0.773333
22 GLN LEU SER PRO PHE PRO PHE ASP LEU 0.462963 0.780822
23 ILE THR ASP GLN VAL PRO PHE SER VAL 0.461078 0.816901
24 LEU ASN PHE PRO ILE SER PRO 0.460526 0.819444
25 THR THR ALA PRO PHE LEU SER GLY LYS 0.458333 0.830986
26 PHE ASN PHE PRO GLN ILE THR 0.455696 0.791667
27 ASP PHE ALA ASN THR PHE LEU PRO 0.455696 0.780822
28 SER PHE PHE GLU ASP ASN PHE VAL PRO GLU 0.452229 0.805556
29 PHE PRO THR LYS ASP VAL ALA LEU 0.449102 0.828571
30 PHE ASN ARG PRO VAL 0.448052 0.743243
31 LEU PRO PHE ASP LYS THR THR ILE MET 0.447674 0.773333
32 GLY SER ASP PRO PHE LYS 0.446667 0.823529
33 LEU PRO PHE ASP LYS SER THR ILE MET 0.446328 0.786667
34 ARG LEU TYR GLN ASN PRO THR THR TYR ILE 0.44382 0.75
35 TYR PRO SER LYS PRO ASP ASN PRO GLY GLU 0.443662 0.785714
36 SER SER PHE TYR PRO SEP ALA GLU GLY 0.442424 0.849315
37 GLN ARG SER THR SEP THR PRO ASN VAL HIS 0.441718 0.955224
38 1IP CYS PHE SER LYS PRO ARG 0.441176 0.786667
39 ASN LYS ASN ALA ASN SEP SER PRO VAL 0.440252 0.914286
40 ARG VAL ALA SEP PRO THR SER GLY VAL 0.437126 0.851351
41 PHE SER HIS PRO GLN ASN THR 0.437126 0.819444
42 SER SER CYS PRO LEU SER LYS 0.436242 0.785714
43 ARG PRO MET THR PHE LYS GLY ALA LEU 0.434783 0.725
44 ALA THR PRO PHE GLN GLU 0.432258 0.794118
45 MAA LYS PRO PHE 0.431507 0.735294
46 LEU PRO PHE GLU LYS SER THR VAL MET 0.428571 0.797297
47 TYR ASP LEU SEP LEU PRO PHE PRO 0.427746 0.853333
48 ARG PRO GLY ASN PHE LEU GLN SER ARG PRO 0.426966 0.8
49 ASN ASP LYS TYR GLU PRO PHE TRP GLU 0.426316 0.746667
50 PHE TYR ALA PRO GLU PRO ILE THR SER LEU 0.426136 0.766234
51 PHE LEU PRO SER ASP PHE PHE PRO SER VAL 0.425926 0.794521
52 SER THR GLY GLY VAL M3L LYS PRO HIS ARG 0.42487 0.753086
53 ARG VAL SER PRO SER THR SER TYR THR PRO 0.424837 0.788732
54 SER ASP PTR MET ASN MET THR PRO 0.422619 0.868421
55 ARG THR PRO SEP LEU PRO THR 0.42236 0.826667
56 ARG THR PRO SEP LEU PRO THR 49F 0.42236 0.826667
57 CYS THR PHE LYS THR LYS THR ASN 0.421769 0.695652
58 LYS LEU PRO ALA GLN PHE TYR ILE LEU 0.421348 0.710526
59 HIS HIS ALA SER PRO ARG LYS 0.421053 0.733333
60 VAL SER PHE ASN FRD PRO GLN ILE THR ALA 0.41954 0.808219
61 ILE ARG TYR PRO LYS THR PHE GLY TRP 0.419192 0.707317
62 GLN ASN GLY PTR VAL ASN PRO THR TYR 0.419162 0.878378
63 ARG GLN PHE GLY PRO ASP PHE PRO THR ILE 0.418478 0.75641
64 PHE SER ALA PTR PRO SER GLU GLU ASP 0.417178 0.875
65 SER HIS SEP SER PRO ALA SER LEU GLN 0.41573 0.902778
66 GLY ARG PRO ARG THR THR SER PHE ALA GLU 0.41573 0.821918
67 ASP ASP LEU ASP VAL PRO SER PHE LEU GLN 0.415663 0.802817
68 LEU PRO SER PHE GLU THR ALA LEU 0.415663 0.828571
69 ALA PRO SER PTR VAL ASN VAL GLN ASN 0.414201 0.90411
70 PHE GLN PRO GLN ASN GLY GLN PHE ILE 0.414201 0.763889
71 PHE LYS TPO GLU GLY PRO ASP SER ASP 0.413793 0.911765
72 SER PRO ILE VAL PRO SER PHE ASP MET 0.412791 0.763158
73 ALA PHE ARG ILE PRO LEU THR ARG 0.412791 0.763158
74 TYR PRO ASN VAL ASN ILE HIS ASN PHE 0.412429 0.730769
75 PHE CYS HIS PRO GLN ASN THR NH2 0.411765 0.805556
76 GLN ASN GLY PTR GLU ASN PRO THR TYR 0.410714 0.901408
77 ACE GLY LYS SER PHE SER LYS PRO ARG 0.408537 0.828571
78 LYS GLN GLU PRO GLN GLU ILE ASP PHE 0.408046 0.757143
79 DPN PRO DAR DTH NH2 0.407895 0.763889
80 ASP PHE GLU GLU ILE PRO GLU GLU TYS 0.406977 0.714286
81 GLN VAL PRO LEU ARG PRO MET THR TYR LYS 0.40625 0.719512
82 GLY ASP CYS PHE SER LYS PRO ARG 0.405714 0.77027
83 TYR MET PHE PRO ASN ALA PRO TYR LEU 0.405714 0.7125
84 SER LEU PHE ASN THR ILE ALA VAL LEU 0.404908 0.628571
85 GLY GLN VAL PRO PHE SER LYS GLU GLU CYS 0.404624 0.816901
86 ACE GLY PHE GLY VAL VAL PRO SER PHE TYR 0.403727 0.785714
87 SER HIS SEP SER PRO ALA SER LEU 0.403509 0.888889
88 ARG ARG LEU PRO ILE PHE SER ARG LEU 0.402299 0.763158
89 HIS SER ILE THR TYR LEU LEU PRO VAL 0.402235 0.766234
90 ARG PRO MET THR TYR LYS GLY ALA LEU 0.402116 0.698795
91 PHE LEU SER THR LYS 0.401361 0.666667
92 ALA ILE MET PRO ALA ARG PHE TYR PRO LYS 0.401042 0.654762
93 ASP ILE ASN TYR TYR THR SER GLU PRO 0.4 0.786667
Similar Ligands (3D)
Ligand no: 1; Ligand: SER THR SEP PRO THR PHE ASN LYS; Similar ligands found: 0
No: Ligand Similarity coefficient
Similar Binding Sites (Proteins are less than 50% similar to leader) APoc FAQ
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