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 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 19 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: 143
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 0.606897 0.943662
3 SER THR SEP PRO THR PHE ASN LYS 0.585526 0.849315
4 ARG ILE PHE SER 0.568 0.671429
5 ARG ARG LEU PRO ILE PHE SER ARG LEU 0.566667 0.849315
6 ARG THR PHE SER PRO THR TYR GLY LEU 0.56129 0.794872
7 ARG ILE PRO SER TYR ARG TYR ARG TYR 0.541096 0.782051
8 ARG VAL ALA SEP PRO THR SER GLY VAL 0.54 0.916667
9 ASN ARG PRO VAL TYR ILE PRO ARG PRO PRO 0.529801 0.786667
10 PHE ASN ARG PRO VAL 0.528571 0.805556
11 ALA CYS SEP PRO GLN PHE GLY 0.52381 0.84507
12 ARG PRO PRO GLY PHE SER PRO PHE ALA 0.522581 0.821918
13 ARG THR PRO SEP LEU PRO THR 0.517241 0.916667
14 ASN PHE ASP ASN PRO VAL TYR ARG LYS THR 0.514793 0.772152
15 GLY LEU LEU GLY SEP PRO VAL ARG ALA 0.513158 0.915493
16 ARG LEU TYR HIS SEP LEU PRO ALA 0.512195 0.883117
17 GLN ARG SER THR SEP THR PRO ASN VAL HIS 0.506494 0.916667
18 ARG ARG ARG GLU ARG SER PRO THR ARG 0.503401 0.794521
19 SER TYR SEP PRO THR SEP PRO SEP TYR SER 0.5 0.810811
20 PRO THR SEP PRO SER TYR 0.493243 0.824324
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 TYR PRO VAL TYR VAL 0.477707 0.675325
33 LEU LEU PHE GLY PHE 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 PRO PRO ARG PRO ILE TYR ASN ARG ASN 0.465839 0.75641
46 DPN PRO DAR ILE NH2 0.464286 0.785714
47 DPN PRO DAR CYS NH2 0.463768 0.757143
48 ARG THR PRO SEP LEU PRO GLY D4K 0.462857 0.871795
49 GLY PHE ARG PRO 0.462687 0.771429
50 DPN PRO ARG 0.462121 0.768116
51 GLN LEU SER PRO PHE PRO PHE ASP LEU 0.461538 0.746667
52 PHE SER ALA PTR PRO SER GLU GLU ASP 0.460526 0.813333
53 ALA ASN SER ARG PHE PRO THR SER ILE ILE 0.457831 0.813333
54 ARG VAL ALA SER PRO THR SER GLY VAL 0.456954 0.833333
55 1IP CYS PHE SER LYS PRO ARG 0.45679 0.8
56 ARG TYR PRO LEU THR PHE GLY TRP 0.455556 0.740741
57 ARG TYR PRO LEU THR PHE GLY TRP CYS PHE 0.455026 0.753086
58 GLY TYR GLU ASN PRO THR TYR LYS PHE PHE 0.452381 0.670886
59 SER TYR SER PRO THR SEP PRO SER 0.451852 0.819444
60 PHE LEU PRO SER ASP PHE PHE PRO SER VAL 0.45098 0.736842
61 LYS ARG ARG ARG HIS PRO SER 0.45098 0.791667
62 VAL ALA PHE ARG SER 0.448529 0.705882
63 PRO LYS ARG PRO THR THR LEU ASN LEU PHE 0.448276 0.813333
64 GLU PHE SER PRO 0.44697 0.742857
65 SER ILE TYR PHE TPO PRO GLU LEU TYR ASP 0.445714 0.797468
66 ARG GLY PRO GLY CYS ALA PHE VAL THR ILE 0.445087 0.813333
67 HIS HIS ALA SER PRO ARG LYS 0.444444 0.794521
68 GLY LEU LEU GLY SER PRO VAL ARG ALA 0.444444 0.830986
69 ARG THR TYR SEP GLY PRO MET ASN LYS VAL 0.443243 0.829268
70 ARG PHE PRO LEU THR PHE GLY TRP CYS PHE 0.44086 0.7625
71 VAL ORN LEU DPN PRO VAL ORN LEU DPN PRO 0.440789 0.69863
72 ARG PRO MET THR PHE LYS GLY ALA LEU 0.440678 0.759494
73 VAL MET ALA PRO ARG THR LEU PHE LEU 0.440476 0.769231
74 ACE ARG THR PRO SEP LEU PRO THR PIP 0.43949 0.893333
75 LEU ASN PHE PRO ILE SER PRO 0.439189 0.736842
76 ALA ASN SER ARG HIS PRO THR SER ILE ILE 0.4375 0.779221
77 ARG PRO GLY ASN PHE LEU GLN SER ARG PRO 0.436782 0.826667
78 LEU PRO PHE GLU ARG ALA THR VAL MET 0.436782 0.769231
79 ALA ILE MET PRO ALA ARG PHE TYR PRO LYS 0.436464 0.707317
80 ALA ASN SER ARG LEU PRO THR SER ILE ILE 0.434211 0.821918
81 ILE GLY PRO GLY ARG ALA PHE TYR VAL 0.432749 0.74359
82 ARG PRO PRO GLY PHE 0.431507 0.760563
83 GLN VAL PRO SER ASP PRO TYR ASN TYR 0.43038 0.727273
84 SER PRO THR SER PRO SEP TYR SER PRO PRO 0.427673 0.824324
85 SER PRO ILE VAL PRO SER PHE ASP MET 0.426829 0.708861
86 ILE GLY PRO GLY ARG ALA PHE TYR ALA 0.426035 0.730769
87 ARG GLN ALA SEP ILE GLU LEU PRO SER MET 0.425414 0.846154
88 GLY SER ASP PRO PHE LYS 0.424658 0.736111
89 GLY ARG PRO ARG THR THR ZXW PHE ALA GLU 0.423963 0.744444
90 SER HIS PRO ARG PRO ILE ARG VAL 0.423313 0.802632
91 LYS PRO PHE PTR VAL ASN VAL GLU PHE 0.421965 0.759494
92 GLU VAL ALA PRO PRO GLU TYR HIS ARG LYS 0.420213 0.746835
93 ASN TRP SER HIS PRO GLN PHE GLU LYS 0.42 0.706667
94 ARG GLN PHE GLY PRO ASP TRP ILE VAL ALA 0.418848 0.74359
95 LEU ASP PRO ARG 0.41844 0.788732
96 GLU ARG THR ILE PRO ILE THR ARG GLU 0.417219 0.794521
97 PHE ALA PRO GLY PHE PHE PRO TYR LEU 0.417178 0.679487
98 CYS THR PRO SER ARG 0.416667 0.805556
99 LYS PRO VAL LEU ARG THR ALA 0.416667 0.794521
100 LEU PRO PHE ASP ARG THR THR ILE MET 0.416185 0.772152
101 ASP PHE GLU GLU ILE PRO GLY GLU PTR 0.416185 0.746835
102 ACE ARG THR PRO SEP LEU PRO GLY D4H 0.415301 0.894737
103 MET TRP ARG PRO TRP 0.414634 0.683544
104 GLU VAL PTR GLU SER PRO 0.414474 0.851351
105 ALA ASN SER ARG TYR PRO THR SER ILE ILE 0.414201 0.782051
106 ALA LEU TRP GLY PHE PHE PRO VAL LEU 0.412791 0.662338
107 ACE ARG THR PRO SEP LEU PRO GLY D3Q 0.412698 0.860759
108 ARG TYR PRO LEU THR LEU GLY TRP CYS PHE 0.412371 0.743902
109 ARG VAL SER PRO SER THR SER TYR THR PRO 0.412162 0.767123
110 GLU ARG GLU SEP GLU PHE ASP ILE GLU ASP 0.412121 0.753425
111 ASP PHE GLU GLU ILE PRO GLU GLU TYS 0.412121 0.647727
112 GLN VAL PRO LEU ARG PRO MET THR TYR LYS 0.410811 0.753086
113 ALA PRO ASP THR ARG PRO ALA PRO 0.410596 0.773333
114 ASN TYR THR PRO GLY PRO GLY THR ARG PHE 0.410112 0.759494
115 DMG PRO ARG ARG ARG SER ARG LYS PRO 0.410072 0.808219
116 MAA LYS PRO PHE 0.408451 0.7
117 ARG PRO LYS PRO LEU VAL ASP PRO 0.408163 0.774648
118 ILE GLY PRO GLY ARG ALA PHE TYR THR 0.408046 0.74359
119 TYR MET ASP PHE ASP ASP ASP ILE PRO PHE 0.407692 0.676056
120 ILE THR ASP GLN VAL PRO PHE SER VAL 0.407186 0.756757
121 GLN ALA SER TPO PRO ARG NIT 0.406977 0.82716
122 0G6 0.405797 0.763889
123 SER PRO LYS ARG ILE ALA 0.405405 0.816901
124 SER ASP ILE LEU PHE PRO ALA ASP SER 0.405063 0.767123
125 TYR PRO LYS ARG ILE ALA 0.403727 0.75
126 LYS ARG ARG ARG HIS PRO SER GLY 0.403727 0.783784
127 LEU PRO SER PHE GLU THR ALA LEU 0.403727 0.767123
128 ILE ARG ALA ALA PRO PRO PRO LEU PHE 0.403614 0.783784
129 ASN TYR THR PRO GLY PRO GLY ILE ARG PHE 0.403315 0.740741
130 ALA PRO SER PTR VAL ASN VAL GLN ASN 0.402439 0.818182
131 ALA LEU TRP GLY PHE VAL PRO VAL LEU 0.402299 0.662338
132 ASP PHE GLU GLU ILE PRO GLY GLU TYR LEU 0.402299 0.670886
133 ILE ARG TYR PRO LYS THR PHE GLY TRP 0.402062 0.719512
134 PRO ARG PRO ILE LEU LEU PRO TRP ARG NH2 0.401163 0.76
135 ILE SER PRO ARG THR LEU ASP ALA TRP 0.40107 0.78481
136 ARG ABA VAL ILE PHE ALA ASN ILE 0.4 0.621622
137 ILE GLY PRO GLY ARG ALA PHE TYR THR ILE 0.4 0.746835
138 LYS PRO ILE VAL GLN TYR ASP ASN PHE 0.4 0.666667
139 TYR GLN PHE GLY PRO ASP PHE PRO ILE ALA 0.4 0.670886
140 LEU PRO PHE GLU ARG ALA THR ILE MET 0.4 0.759494
141 SER THR GLY GLY VAL M3L LYS PRO HIS ARG 0.4 0.765432
142 VAL PRO LEU ARG PRO MET THR TYR 0.4 0.7625
143 ASN ARG PRO ILE LEU SER LEU 0.4 0.810811
Similar Binding Sites (Proteins are less than 50% similar to leader) APoc FAQ
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