Receptor
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
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ARG SEP PRO VAL PHE SER B:5;
Valid;
none;
Kd = 3.34 uM
755.767 n/a [P+](...
ACT A:1901;
Invalid;
none;
submit data
59.044 C2 H3 O2 CC(=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 34 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 23 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: ARG SEP PRO VAL PHE SER; Similar ligands found: 132
No: Ligand ECFP6 Tc MDL keys Tc
1 ARG SEP PRO VAL PHE SER 1 1
2 LEU GLN ARG VAL LEU SEP ALA PRO PHE 0.622378 0.943662
3 SER THR SEP PRO THR PHE ASN LYS 0.597315 0.849315
4 ARG ARG LEU PRO ILE PHE SER ARG LEU 0.563758 0.849315
5 ARG ILE PHE SER 0.555556 0.671429
6 ARG VAL ALA SEP PRO THR SER GLY VAL 0.543624 0.916667
7 PHE ASN ARG PRO VAL 0.536765 0.805556
8 ASN PHE ASP ASN PRO VAL TYR ARG LYS THR 0.527273 0.772152
9 ARG ILE PRO SER TYR ARG TYR ARG TYR 0.526667 0.782051
10 SER TYR SEP PRO THR SEP PRO SEP TYR SER 0.517483 0.797297
11 ARG THR PRO SEP LEU PRO THR 0.517241 0.916667
12 TYR SEP PRO THR SEP PRO SER 0.514493 0.8
13 ASN ARG PRO VAL TYR ILE PRO ARG PRO PRO 0.509934 0.786667
14 ARG SER ALA SEP GLU PRO SER LEU 0.509804 0.90411
15 ARG ARG ARG GLU ARG SER PRO THR ARG 0.506944 0.794521
16 ALA CYS SEP PRO GLN PHE GLY 0.506757 0.84507
17 ARG LEU TYR HIS SEP LEU PRO ALA 0.506173 0.883117
18 GLN ARG SER THR SEP THR PRO ASN VAL HIS 0.503268 0.916667
19 ARG PRO PRO GLY PHE SER PRO PHE ALA 0.503226 0.821918
20 SER SER PHE TYR PRO SEP ALA GLU GLY 0.496689 0.776316
21 LEU PHE GLY TYR PRO VAL TYR VAL 0.496689 0.662338
22 GLY LEU LEU GLY SEP PRO VAL ARG ALA 0.493421 0.915493
23 PHE PRO ARG 0.488189 0.764706
24 ARG SER HIS SEP SER PRO ALA SER LEU GLN 0.488095 0.893333
25 DPN PRO DAR DTH NH2 0.485294 0.84058
26 ARG GLN PHE GLY PRO ASP PHE PRO THR ILE 0.485207 0.769231
27 ASP ARG VAL TYR ILE HIS PRO PHE 0.482558 0.728395
28 SER SER TYR ARG ARG PRO VAL GLY ILE 0.48125 0.805195
29 ALA ARG SER HIS SEP TYR PRO ALA 0.478788 0.87013
30 PRO THR SEP PRO SER TYR 0.476821 0.810811
31 DPN PRO ARG 0.476562 0.768116
32 LEU LEU PHE GLY PHE PRO VAL TYR VAL 0.474684 0.662338
33 LEU LEU PHE GLY TYR PRO VAL TYR VAL 0.474684 0.662338
34 DPN PRO DAR ILE NH2 0.474453 0.785714
35 ARG PHE PRO LEU THR PHE GLY TRP 0.473684 0.759494
36 ARG LEU TYR GLN ASN PRO THR THR TYR ILE 0.473054 0.7625
37 ARG MET PHE PRO ASN ALA PRO TYR LEU 0.473054 0.705882
38 LEU LEU PHE GLY LYS PRO VAL TYR VAL 0.469136 0.653846
39 GLY ARG PRO ARG THR THR SER PHE ALA GLU 0.466258 0.835616
40 ARG ARG ALA SEP ALA PRO LEU PRO 0.464052 0.902778
41 DPN PRO DAR CYS NH2 0.463235 0.768116
42 LYS ARG ARG ARG HIS PRO SER 0.463087 0.791667
43 PRO PRO ARG PRO ILE TYR ASN ARG ASN 0.4625 0.75641
44 ARG VAL ALA SER PRO THR SER GLY VAL 0.46 0.833333
45 ARG PRO GLY ASN PHE LEU GLN SER SER PRO 0.458824 0.837838
46 ARG TYR PRO LEU THR PHE GLY TRP 0.457627 0.740741
47 SER ILE TYR PHE TPO PRO GLU LEU TYR ASP 0.456647 0.78481
48 ARG THR TYR SEP GLY PRO MET ASN LYS VAL 0.456044 0.829268
49 ARG THR PRO SEP LEU PRO THR 49F 0.454545 0.857143
50 ARG TYR PRO LEU THR PHE GLY TRP CYS PHE 0.454545 0.753086
51 ACE ARG THR PRO SEP LEU PRO THR 60H 0.454545 0.906667
52 LEU SER SER PRO VAL THR LYS SER PHE 0.454545 0.753425
53 PHE LEU PRO SER ASP PHE PHE PRO SER VAL 0.453333 0.723684
54 SER TYR SER PRO THR SEP PRO SER 0.451852 0.805556
55 VAL ALA PHE ARG SER 0.451852 0.705882
56 ACE ARG THR PRO SEP LEU PRO THR PIP 0.451613 0.893333
57 N7P THR SEP PRO SER TYR SET 0.45098 0.815789
58 GLY SER ASP PRO PHE LYS 0.450704 0.722222
59 GLY TYR GLU ASN PRO THR TYR LYS PHE PHE 0.448485 0.679487
60 GLY PHE ARG PRO 0.447761 0.771429
61 GLU PHE SER PRO 0.446154 0.728571
62 HIS HIS ALA SER PRO ARG LYS 0.44375 0.794521
63 SER PRO THR SER PRO SEP TYR SER PRO PRO 0.443038 0.810811
64 GLN VAL PRO SER ASP PRO TYR ASN TYR 0.442308 0.727273
65 PRO SER TYR SEP PRO THR SEP PRO SER 0.441176 0.791667
66 LYS PRO PHE PTR VAL ASN VAL NH2 0.440994 0.75641
67 VAL ORN LEU DPN PRO VAL ORN LEU DPN PRO 0.440789 0.671233
68 ARG PHE PRO LEU THR PHE GLY TRP CYS PHE 0.440217 0.7625
69 ALA ASN SER ARG PHE PRO THR SER ILE ILE 0.439759 0.813333
70 ARG PRO GLY ASN PHE PHE GLN SER ARG PRO 0.437126 0.789474
71 LEU ASN PHE PRO ILE SER PRO 0.436242 0.736842
72 ARG PRO GLY ASN PHE LEU GLN SER ARG LEU 0.436047 0.837838
73 LEU PRO PHE GLU ARG ALA THR VAL MET 0.433526 0.769231
74 VAL MET ALA PRO ARG THR LEU PHE LEU 0.431138 0.769231
75 ARG PRO MET THR PHE LYS GLY ALA LEU 0.431034 0.759494
76 PHE SER ALA PTR PRO SER GLU GLU ASP 0.430303 0.779221
77 ARG GLY PRO GLY ARG ALA PHE VAL THR ILE 0.430233 0.813333
78 GLN LEU SER PRO PHE PRO PHE ASP LEU 0.427673 0.756757
79 GLY LEU LEU GLY SER PRO VAL ARG ALA 0.424837 0.830986
80 GLU VAL ALA PRO PRO GLU TYR HIS ARG LYS 0.423913 0.746835
81 VAL TYR ILE HIS PRO PHE 0.423313 0.64557
82 ALA ILE MET PRO ALA ARG PHE TYR PRO LYS 0.422222 0.707317
83 GLN VAL PRO LEU ARG PRO MET THR TYR LYS 0.422222 0.753086
84 ALA ASN SER ARG TRP PRO THR SER ALY ILE 0.421965 0.7625
85 ARG VAL SER PRO SER THR SER TYR THR PRO 0.421769 0.753425
86 LYS PRO VAL LEU ARG THR ALA 0.421053 0.794521
87 LYS PRO PHE PTR VAL ASN VAL GLU PHE 0.421053 0.746835
88 TYR PRO LYS ARG ILE ALA 0.420382 0.75
89 ILE GLY PRO GLY ARG ALA PHE TYR ALA 0.420118 0.730769
90 GLU VAL PTR GLU SER PRO 0.42 0.837838
91 ARG GLN ALA SEP ILE GLU LEU PRO SER MET 0.41989 0.846154
92 SER HIS PRO ARG PRO ILE ARG VAL 0.419753 0.802632
93 PRO LYS ARG PRO THR THR LEU ASN LEU PHE 0.41954 0.813333
94 MET TRP ARG PRO TRP 0.41875 0.683544
95 ARG GLN PHE GLY PRO ASP TRP ILE VAL ALA 0.417989 0.74359
96 PHE TYR ALA PRO GLU PRO ILE THR SER LEU 0.417647 0.679012
97 ARG PRO PRO GLY PHE SER PRO PHE ARG 0.417219 0.75
98 ASN TYR THR PRO GLY PRO GLY THR ARG PHE 0.417143 0.759494
99 LYS ARG ARG ARG HIS PRO SER GLY 0.416667 0.783784
100 ALA ASN SER ARG TYR PRO THR SER ILE ILE 0.416667 0.782051
101 SER ASP ILE LEU PHE PRO ALA ASP SER 0.416667 0.753425
102 ARG PRO GLY ASN PHE LEU GLN SER ARG PRO 0.414773 0.826667
103 TYR GLN PHE GLY PRO ASP PHE PRO ILE ALA 0.413793 0.670886
104 LEU PRO PHE ASP ARG THR THR ILE MET 0.412791 0.772152
105 CYS THR PRO SER ARG 0.412587 0.805556
106 ASN TRP SER HIS PRO GLN PHE GLU LYS 0.4125 0.64
107 ASP PHE GLU GLU ILE PRO GLU GLU TYS 0.412121 0.651163
108 ARG TYR PRO LEU THR LEU GLY TRP CYS PHE 0.411458 0.743902
109 GLU THR VAL ARG PHE GLN SER ASP 0.411392 0.694444
110 SER HIS SEP SER PRO ALA SER LEU 0.411043 0.837838
111 ILE SER PRO ARG THR LEU ASP ALA TRP 0.410811 0.78481
112 LEU ASP PRO ARG 0.410072 0.774648
113 MAA LYS PRO PHE 0.410072 0.657143
114 ALA ILE ALA TYR PHE ILE PRO ASP GLN ALA 0.409938 0.641026
115 ILE THR ASP GLN VAL PRO PHE SER VAL 0.409639 0.756757
116 SER HIS SEP SER PRO ALA SER LEU GLN 0.409357 0.84
117 GLN ALA SER TPO PRO ARG NIT 0.409357 0.82716
118 ASP PHE GLU GLU ILE PRO GLY GLU PTR 0.408046 0.734177
119 LEU TYR ALA SER PRO GLN LEU GLU GLY PHE 0.408046 0.714286
120 ASN TYR THR PRO GLY PRO GLY ILE ARG PHE 0.407821 0.75
121 ARG PRO LYS PRO LEU VAL ASP PRO 0.406897 0.774648
122 ILE ARG TYR PRO LYS THR PHE GLY TRP 0.406417 0.719512
123 LYS LEU PRO ALA GLN PHE TYR ILE LEU 0.405882 0.64557
124 TYR PRO PHE PHE NH2 0.405797 0.635135
125 LYS PRO ILE VAL GLN TYR ASP ASN PHE 0.404624 0.654321
126 ALA LEU TRP GLY PHE PHE PRO VAL LEU 0.403509 0.649351
127 ASN ARG PRO ILE LEU SER LEU 0.402597 0.810811
128 ILE ARG ALA ALA PRO PRO PRO LEU PHE 0.402439 0.783784
129 PHE GLN PRO GLN ASN GLY GLN PHE ILE 0.401235 0.662338
130 PHE LYS TPO GLU GLY PRO ASP SER ASP 0.401198 0.805556
131 LYS THR PHE PRO PRO THR GLU PRO LYS 0.4 0.702703
132 SER PRO LYS ARG ILE ALA 0.4 0.805556
Similar Binding Sites (Proteins are less than 50% similar to leader)
Feedback