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(=O)...
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 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: ARG SEP PRO VAL PHE SER; Similar ligands found: 150
No: Ligand ECFP6 Tc MDL keys Tc
1 ARG SEP PRO VAL PHE SER 1 1
2 SER THR SEP PRO THR PHE ASN LYS 0.585526 0.849315
3 ARG ILE PHE SER 0.568 0.671429
4 ARG ARG LEU PRO ILE PHE SER ARG LEU 0.566667 0.849315
5 ARG THR PHE SER PRO THR TYR GLY LEU 0.56129 0.794872
6 ARG ILE PRO SER TYR ARG TYR ARG TYR 0.541096 0.782051
7 ARG VAL ALA SEP PRO THR SER GLY VAL 0.54 0.916667
8 PHE ASN ARG PRO VAL 0.528571 0.805556
9 ALA CYS SEP PRO GLN PHE GLY 0.52381 0.84507
10 LEU GLN ARG VAL LEU SEP ALA PRO PHE 0.522876 0.943662
11 ARG PRO PRO GLY PHE SER PRO PHE ALA 0.522581 0.821918
12 ARG THR PRO SEP LEU PRO THR 0.517241 0.916667
13 ARG THR PRO SEP LEU PRO THR 49F 0.517241 0.916667
14 GLY LEU LEU GLY SEP PRO VAL ARG ALA 0.513158 0.915493
15 ARG SER ALA SEP GLU PRO SER LEU 0.512987 0.90411
16 ARG LEU TYR HIS SEP LEU PRO ALA 0.512195 0.883117
17 ACE GLY PHE GLY VAL VAL PRO SER PHE TYR 0.496552 0.75
18 ASN ARG PRO VAL TYR ILE PRO ARG PRO PRO 0.49359 0.786667
19 ARG SER LEU SEP ALA PRO GLY ASN 0.493243 0.916667
20 ARG SER HIS SEP SER PRO ALA SER LEU GLN 0.491228 0.893333
21 ARG GLN PHE GLY PRO ASP PHE PRO THR ILE 0.491124 0.769231
22 GLY ARG PRO ARG THR THR SER PHE ALA GLU 0.490798 0.835616
23 SER SER TYR ARG ARG PRO VAL GLY ILE 0.490566 0.805195
24 TYR SEP PRO THR SEP PRO SER 0.489362 0.813333
25 LEU PHE GLY TYR PRO VAL TYR VAL 0.486842 0.675325
26 ARG LEU TYR GLN ASN PRO THR THR TYR ILE 0.48503 0.7625
27 LEU LEU PHE GLY LYS PRO VAL TYR VAL 0.484277 0.658228
28 N7P THR SEP PRO SER TYR SET 0.483221 0.815789
29 ARG PRO GLY ASN PHE LEU GLN SER ARG LEU 0.482353 0.849315
30 GLU THR VAL ARG PHE GLN SER ASP 0.48 0.680556
31 ALA ARG SER HIS SEP TYR PRO ALA 0.479042 0.87013
32 LEU LEU PHE GLY PHE PRO VAL TYR VAL 0.477707 0.675325
33 LEU LEU PHE GLY TYR PRO VAL TYR VAL 0.477707 0.675325
34 LEU SER SER PRO VAL THR LYS SER PHE 0.477419 0.777778
35 ARG ARG ALA SEP ALA PRO LEU PRO 0.477124 0.902778
36 DPN PRO DAR DTH NH2 0.47482 0.828571
37 LYS PRO PHE PTR VAL ASN VAL NH2 0.474684 0.769231
38 ARG PRO PRO ILE PHE ILE ARG ARG LEU 0.474684 0.794521
39 ARG PHE PRO LEU THR PHE GLY TRP 0.473988 0.759494
40 PRO SER TYR SEP PRO THR SEP PRO SER 0.473684 0.813333
41 ARG GLY PRO GLY ARG ALA PHE VAL THR ILE 0.473373 0.824324
42 PHE PRO ARG 0.473282 0.764706
43 ALA PHE ARG ILE PRO LEU THR ARG 0.471698 0.824324
44 ARG MET PHE PRO ASN ALA PRO TYR LEU 0.470588 0.705882
45 ARG PRO GLY ASN PHE LEU GLN SER ARG PRO 0.467066 0.837838
46 PRO PRO ARG PRO ILE TYR ASN ARG ASN 0.465839 0.75641
47 DPN PRO DAR ILE NH2 0.464286 0.785714
48 DPN PRO DAR CYS NH2 0.463768 0.757143
49 GLY ASP CYS PHE SER LYS PRO ARG 0.462963 0.808219
50 ARG THR PRO SEP LEU PRO GLY D4K 0.462857 0.871795
51 GLY PHE ARG PRO 0.462687 0.771429
52 DPN PRO ARG 0.462121 0.768116
53 GLN LEU SER PRO PHE PRO PHE ASP LEU 0.461538 0.746667
54 PHE SER ALA PTR PRO SER GLU GLU ASP 0.460526 0.813333
55 ASP ASP LEU ASP VAL PRO SER PHE LEU GLN 0.458065 0.767123
56 ALA ASN SER ARG PHE PRO THR SER ILE ILE 0.457831 0.813333
57 ARG VAL ALA SER PRO THR SER GLY VAL 0.456954 0.833333
58 1IP CYS PHE SER LYS PRO ARG 0.45679 0.8
59 ARG TYR PRO LEU THR PHE GLY TRP 0.455556 0.740741
60 ARG TYR PRO LEU THR PHE GLY TRP CYS PHE 0.455026 0.753086
61 GLY TYR GLU ASN PRO THR TYR LYS PHE PHE 0.452381 0.670886
62 ACE ARG THR PRO SEP LEU PRO THR 60H 0.451807 0.906667
63 PHE LEU PRO SER ASP PHE PHE PRO SER VAL 0.45098 0.736842
64 LYS ARG ARG ARG HIS PRO SER 0.45098 0.791667
65 VAL ALA PHE ARG SER 0.448529 0.705882
66 PRO LYS ARG PRO THR THR LEU ASN LEU PHE 0.448276 0.813333
67 GLU PHE SER PRO 0.44697 0.742857
68 SER ILE TYR PHE TPO PRO GLU LEU TYR ASP 0.445714 0.797468
69 ARG GLY PRO GLY CYS ALA PHE VAL THR ILE 0.445087 0.813333
70 HIS HIS ALA SER PRO ARG LYS 0.444444 0.794521
71 GLY LEU LEU GLY SER PRO VAL ARG ALA 0.444444 0.830986
72 ARG THR TYR SEP GLY PRO MET ASN LYS VAL 0.443243 0.829268
73 SER TYR SER PRO THR SEP PRO SER 0.441176 0.819444
74 ARG PHE PRO LEU THR PHE GLY TRP CYS PHE 0.44086 0.7625
75 VAL ORN LEU DPN PRO VAL ORN LEU DPN PRO 0.440789 0.69863
76 ARG PRO MET THR PHE LYS GLY ALA LEU 0.440678 0.759494
77 VAL MET ALA PRO ARG THR LEU PHE LEU 0.440476 0.769231
78 SER SER PHE TYR PRO SEP ALA GLU GLY 0.440252 0.789474
79 ACE ARG THR PRO SEP LEU PRO THR PIP 0.43949 0.893333
80 LEU ASN PHE PRO ILE SER PRO 0.439189 0.736842
81 LEU PRO PHE GLU ARG ALA THR VAL MET 0.436782 0.769231
82 ASN ALA ARG SER ALA SEP PHE SER GLN GLY 0.43662 0.797101
83 ALA ILE MET PRO ALA ARG PHE TYR PRO LYS 0.436464 0.707317
84 LEU PRO PHE GLU LEU ARG GLY HIS LEU VAL 0.434286 0.75
85 ILE GLY PRO GLY ARG ALA PHE TYR VAL 0.432749 0.74359
86 ARG PRO PRO GLY PHE 0.431507 0.760563
87 ARG PRO PRO GLY PHE SER PRO PHE ARG 0.431507 0.760563
88 GLN VAL PRO SER ASP PRO TYR ASN TYR 0.43038 0.727273
89 SER PRO ILE VAL PRO SER PHE ASP MET 0.426829 0.708861
90 ILE GLY PRO GLY ARG ALA PHE TYR ALA 0.426035 0.730769
91 ARG GLN ALA SEP ILE GLU LEU PRO SER MET 0.425414 0.846154
92 GLY ARG PRO ARG THR THR ZXW PHE ALA GLU 0.423963 0.744444
93 SER HIS PRO ARG PRO ILE ARG VAL 0.423313 0.802632
94 LYS PRO PHE PTR VAL ASN VAL GLU PHE 0.421965 0.759494
95 ARG GLN PHE GLY PRO ASP TRP ILE VAL ALA 0.418848 0.74359
96 LEU ASP PRO ARG 0.41844 0.788732
97 SER ARG SEP SER PRO 0.41844 0.913043
98 GLU ARG THR ILE PRO ILE THR ARG GLU 0.417219 0.794521
99 PHE ALA PRO GLY PHE PHE PRO TYR LEU 0.417178 0.679487
100 ARG ARG ARG GLU ARG SER PRO THR ARG 0.416667 0.794521
101 LYS PRO VAL LEU ARG THR ALA 0.416667 0.794521
102 TYR ASP LEU SEP LEU PRO PHE PRO 0.416667 0.794872
103 ASP PHE GLU GLU ILE PRO GLY GLU PTR 0.416185 0.746835
104 LEU PRO PHE ASP ARG THR THR ILE MET 0.416185 0.772152
105 ACE ARG THR PRO SEP LEU PRO GLY D4H 0.415301 0.894737
106 GLY SER ASP PRO PHE LYS 0.414966 0.736111
107 PIV HIS PRO PHE HIS LPL TYR TYR SER 0.414773 0.666667
108 MET TRP ARG PRO TRP 0.414634 0.683544
109 GLU VAL PTR GLU SER PRO 0.414474 0.851351
110 ASP LEU PRO PHE 0.414286 0.71831
111 ALA LEU TRP GLY PHE PHE PRO VAL LEU 0.412791 0.662338
112 ACE ARG THR PRO SEP LEU PRO GLY D3Q 0.412698 0.860759
113 ARG TYR PRO LEU THR LEU GLY TRP CYS PHE 0.412371 0.743902
114 ASP PHE GLU GLU ILE PRO GLU GLU TYS 0.412121 0.647727
115 GLU ARG GLU SEP GLU PHE ASP ILE GLU ASP 0.412121 0.753425
116 GLN VAL PRO LEU ARG PRO MET THR TYR LYS 0.410811 0.753086
117 ASN TYR THR PRO GLY PRO GLY THR ARG PHE 0.410112 0.759494
118 MAA LYS PRO PHE 0.408451 0.7
119 ARG PRO LYS PRO LEU VAL ASP PRO 0.408163 0.774648
120 ILE GLY PRO GLY ARG ALA PHE TYR THR 0.408046 0.74359
121 ALA TRP ARG HIS PRO GLN PHE GLY GLY 0.407609 0.714286
122 ILE THR ASP GLN VAL PRO PHE SER VAL 0.407186 0.756757
123 GLN ALA SER TPO PRO ARG NIT 0.406977 0.82716
124 0G6 0.405797 0.763889
125 SER PRO LYS ARG ILE ALA 0.405405 0.816901
126 ACE GLY LYS SER PHE SER LYS PRO ARG 0.405063 0.743243
127 ASN TRP SER HIS PRO GLN PHE GLU LYS 0.403974 0.693333
128 5JP PRO LYS ARG ILE ALA 0.403974 0.794521
129 TYR PRO LYS ARG ILE ALA 0.403727 0.75
130 LYS ARG ARG ARG HIS PRO SER GLY 0.403727 0.783784
131 LEU PRO SER PHE GLU THR ALA LEU 0.403727 0.767123
132 ILE ARG ALA ALA PRO PRO PRO LEU PHE 0.403614 0.783784
133 ASN TYR THR PRO GLY PRO GLY ILE ARG PHE 0.403315 0.740741
134 ARG VAL SER PRO SER THR SER TYR THR PRO 0.402685 0.753425
135 ASP TYR ASN PRO TYR LEU LEU PHE LEU LYS 0.402439 0.675
136 ALA PRO SER PTR VAL ASN VAL GLN ASN 0.402439 0.818182
137 ASP PHE GLU GLU ILE PRO GLY GLU TYR LEU 0.402299 0.670886
138 ALA LEU TRP GLY PHE VAL PRO VAL LEU 0.402299 0.662338
139 ILE ARG TYR PRO LYS THR PHE GLY TRP 0.402062 0.719512
140 ILE SER PRO ARG THR LEU ASP ALA TRP 0.40107 0.78481
141 VAL PRO LEU ARG PRO MET THR TYR 0.4 0.7625
142 SER THR GLY GLY VAL M3L LYS PRO HIS ARG 0.4 0.765432
143 SER HIS SEP SER PRO ALA SER LEU 0.4 0.851351
144 LYS PRO ILE VAL GLN TYR ASP ASN PHE 0.4 0.666667
145 ILE GLY PRO GLY ARG ALA PHE TYR THR ILE 0.4 0.746835
146 LYS VAL ALA PRO PRO ILE PRO HIS ARG 0.4 0.746667
147 TYR GLN PHE GLY PRO ASP PHE PRO ILE ALA 0.4 0.670886
148 LEU PRO PHE GLU ARG ALA THR ILE MET 0.4 0.759494
149 ASN ARG PRO ILE LEU SER LEU 0.4 0.810811
150 ARG ABA VAL ILE PHE ALA ASN ILE 0.4 0.621622
Similar Ligands (3D)
Ligand no: 1; Ligand: ARG SEP PRO VAL PHE SER; Similar ligands found: 0
No: Ligand Similarity coefficient
Similar Binding Sites (Proteins are less than 50% similar to leader) APoc FAQ
Feedback