Receptor
PDB id Resolution Class Description Source Keywords
3AL3 2.15 Å NON-ENZYME: BINDING CRYSTAL STRUCTURE OF TOPBP1 BRCT7/8-BACH1 PEPTIDE COMPLEX HOMO SAPIENS BRCT DOMAIN-PHOSPHOPEPTIDE COMPLEX DNA BINDING PROTEIN-PROTBINDING COMPLEX
Ref.: MOLECULAR BASIS OF BACH1/FANCJ RECOGNITION BY TOPBP REPLICATION CHECKPOINT CONTROL J.BIOL.CHEM. V. 286 4292 2011
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
FMT A:1;
Invalid;
none;
submit data
46.025 C H2 O2 C(=O)...
SER ILE TYR PHE TPO PRO GLU LEU TYR ASP B:1129;
Valid;
none;
Kd = 2.1 uM
1308.32 n/a [P+](...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3AL3 2.15 Å NON-ENZYME: BINDING CRYSTAL STRUCTURE OF TOPBP1 BRCT7/8-BACH1 PEPTIDE COMPLEX HOMO SAPIENS BRCT DOMAIN-PHOSPHOPEPTIDE COMPLEX DNA BINDING PROTEIN-PROTBINDING COMPLEX
Ref.: MOLECULAR BASIS OF BACH1/FANCJ RECOGNITION BY TOPBP REPLICATION CHECKPOINT CONTROL J.BIOL.CHEM. V. 286 4292 2011
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 473 families.
1 3AL3 Kd = 2.1 uM SER ILE TYR PHE TPO PRO GLU LEU TYR ASP n/a n/a
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 355 families.
1 3AL3 Kd = 2.1 uM SER ILE TYR PHE TPO PRO GLU LEU TYR ASP n/a n/a
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 272 families.
1 3AL3 Kd = 2.1 uM SER ILE TYR PHE TPO PRO GLU LEU TYR ASP n/a n/a
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: SER ILE TYR PHE TPO PRO GLU LEU TYR ASP; Similar ligands found: 183
No: Ligand ECFP6 Tc MDL keys Tc
1 SER ILE TYR PHE TPO PRO GLU LEU TYR ASP 1 1
2 ALA ILE ALA TYR PHE ILE PRO ASP GLN ALA 0.585987 0.821918
3 PHE GLU ALA ILE PRO ALA GLU TYR LEU 0.583851 0.821918
4 ASP PHE GLU GLU ILE PRO GLY GLU TYR LEU 0.580838 0.837838
5 SER ASP ILE LEU PHE PRO ALA ASP SER 0.557692 0.821918
6 PHE TYR ALA PRO GLU PRO ILE THR SER LEU 0.556213 0.88
7 ASP PHE GLU GLU ILE PRO GLU GLU TYS 0.554878 0.814815
8 ASP TYR GLU PRO ILE PRO GLU GLU ALA PHE 0.547619 0.824324
9 ASP PHE GLU GLU ILE PRO GLU GLU TYS LEU 0.545977 0.839506
10 LYS LEU PRO ALA GLN PHE TYR ILE LEU 0.535294 0.8
11 ASP PHE GLU GLU ILE PRO GLY GLU PTR 0.525714 0.918919
12 LEU TYR ALA SER PRO GLN LEU GLU GLY PHE 0.525714 0.851351
13 VAL TYR ILE HIS PRO PHE 0.511905 0.753247
14 GLY TYR GLU ASN PRO THR TYR LYS PHE PHE 0.508671 0.813333
15 SER LEU ILE PRO TPO PRO ASP LYS 0.506098 0.905405
16 ARG ILE PRO SER TYR ARG TYR ARG TYR 0.502994 0.8
17 GLY TYR GLN ASP TYR GLU PRO GLU ALA 0.5 0.753425
18 ASP PHE GLU GLU ILE PRO GLY GLU TYS LEU 0.5 0.839506
19 ASP ARG VAL TYR ILE HIS PRO PHE 0.497297 0.768293
20 TYR GLN PHE GLY PRO ASP PHE PRO ILE ALA 0.497207 0.826667
21 PHE LYS TPO GLU GLY PRO ASP SER ASP 0.497076 0.824324
22 SER SER PHE TYR PRO SEP ALA GLU GLY 0.493976 0.917808
23 LYS GLN GLU PRO GLN GLU ILE ASP PHE 0.491228 0.706667
24 LYS LEU TYR GLN ASN PRO THR THR TYR ILE 0.488636 0.828947
25 ASN ASP LYS TYR GLU PRO PHE TRP GLU 0.486631 0.730769
26 HIS SER ILE THR TYR LEU LEU PRO VAL 0.485876 0.831169
27 LEU LEU PHE GLY LYS PRO VAL TYR VAL 0.485714 0.835616
28 GLU TYR LEU GLY LEU ASP VAL PRO VAL 0.485207 0.808219
29 SER GLU ASP GLU PHE TYR ASP ALA LEU SER 0.484472 0.69863
30 LEU PRO PRO LEU ASP ILE THR PRO TYR 0.482558 0.824324
31 SER PHE PHE GLU ASP ASN PHE VAL PRO GLU 0.481481 0.813333
32 GLU ASP GLU ASP PHE GLU ILE LEU SER LEU 0.48125 0.657534
33 LYS PRO ILE VAL GLN TYR ASP ASN PHE 0.480447 0.828947
34 TYR MET PHE PRO ASN ALA PRO TYR LEU 0.48 0.765432
35 TYR TYR SER ILE ILE PRO HIS SER ILE 0.479532 0.831169
36 LYS TYR TYR SER ILE ILE PRO HIS SER ILE 0.479532 0.831169
37 LEU LEU CYS SER TPO PRO ASN GLY LEU 0.478528 0.842105
38 MET GLN SER TPO PRO LEU 0.478528 0.820513
39 LEU PRO PHE ASP LYS SER THR ILE MET 0.475138 0.782051
40 THR PRO TYR ASP ILE ASN GLN MET LEU 0.47486 0.78481
41 LEU LEU PHE GLY TYR PRO VAL TYR VAL 0.473988 0.821918
42 LEU LEU PHE GLY PHE PRO VAL TYR VAL 0.473988 0.821918
43 GLU ASP GLU ASP PHE GLU ILE LEU SEP LEU 0.473684 0.712329
44 ARG LEU TYR GLN ASN PRO THR THR TYR ILE 0.472527 0.802469
45 TYR PRO ASN VAL ASN ILE HIS ASN PHE 0.472222 0.807692
46 SER ILE ILE ASN PHE GLU LYS LEU 0.471698 0.653333
47 TRP GLU TYR ILE PRO ASN VAL 0.469274 0.794872
48 SER THR SEP PRO THR PHE ASN LYS 0.468927 0.842105
49 LEU PRO PHE ASP LYS THR THR ILE MET 0.468927 0.75641
50 LEU PRO PHE GLU ARG ALA THR ILE MET 0.467742 0.714286
51 ARG ARG LEU PRO ILE PHE SER ARG LEU 0.465517 0.75
52 GLN LEU SER PRO PHE PRO PHE ASP LEU 0.464706 0.776316
53 GLN VAL PRO SER ASP PRO TYR ASN TYR 0.461538 0.815789
54 PHE ASN PHE PRO GLN ILE THR 0.460606 0.8
55 TYR TYR SER ILE ALA PRO HIS SER ILE 0.460227 0.807692
56 ASN TRP SER HIS PRO GLN PHE GLU LYS 0.458824 0.641026
57 SER SER LEU GLU ASN PHE ALA ALA TYR VAL 0.458333 0.68
58 SER MET PRO GLU LEU SER PRO VAL LEU 0.457831 0.74359
59 PHE SER ALA PTR PRO SER GLU GLU ASP 0.457627 0.945205
60 ARG SEP PRO VAL PHE SER 0.456647 0.78481
61 TRP MET ASP PHE ASP ASP ASP ILE PRO PHE 0.456376 0.712329
62 TRP ASP ILE PRO PHE 0.456376 0.712329
63 PHE ALA PRO GLY PHE PHE PRO TYR LEU 0.45614 0.813333
64 LYS PRO PHE PTR VAL ASN VAL GLU PHE 0.456044 0.881579
65 ILE THR ASP GLN VAL PRO PHE SER VAL 0.454545 0.824324
66 GLU GLU PRO THR VAL ILE LYS LYS TYR 0.454545 0.824324
67 TYR LEU GLY GLY PRO ASP PHE PRO THR ILE 0.454054 0.878378
68 ARG ILE ILE PRO ARG HIS LEU GLN LEU 0.453039 0.682927
69 SER LEU ASN TYR ILE ILE LYS VAL LYS GLU 0.452941 0.697368
70 LYS GLN TRP ASP ASN TYR GLU PHE ILE TRP 0.452514 0.653846
71 ALA GLY SER VAL GLU GLN TPO PRO LYS LYS 0.449438 0.842105
72 GLU SER ASP PRO ILE VAL ALA GLN TYR 0.449438 0.864865
73 GLU VAL ALA PRO PRO GLU TYR HIS ARG LYS 0.44898 0.722892
74 ALA GLU THR PHE TYR VAL ASP GLY 0.448718 0.643836
75 ARG MET PHE PRO ASN ALA PRO TYR LEU 0.448649 0.744186
76 LEU PRO PHE ASP ARG THR THR ILE MET 0.448087 0.72619
77 ALA ILE MET PRO ALA ARG PHE TYR PRO LYS 0.447917 0.72619
78 LEU ASN PHE PRO ILE SER PRO 0.447853 0.802632
79 PHE GLN PRO GLN ASN GLY GLN PHE ILE 0.447674 0.75
80 ALA PRO ALA TRP LEU PHE GLU ALA 0.446927 0.714286
81 PRO GLN PTR GLU PTR ILE PRO ALA 0.446328 0.88
82 PRO PRO ARG PRO ILE TYR ASN ARG ASN 0.446328 0.753086
83 PHE LEU PRO SER ASP PHE PHE PRO SER VAL 0.445783 0.837838
84 ILE MET ASP GLN VAL PRO PHE SER VAL 0.444444 0.769231
85 ARG ARG ILE TYR ASP LEU ILE GLU LEU 0.443787 0.625
86 LEU GLN ARG VAL LEU SEP ALA PRO PHE 0.443182 0.7875
87 ASN PHE ASP ASN PRO VAL TYR ARG LYS THR 0.442105 0.790123
88 ASN TYR THR PRO GLY PRO GLY ILE ARG PHE 0.442105 0.790123
89 LEU PRO PHE GLU LYS SER THR VAL MET 0.441989 0.769231
90 LEU PHE GLY TYR PRO VAL TYR VAL 0.44186 0.821918
91 TYR SER THR CYS TYR PHE ILE MET 0.441718 0.636364
92 TYR PRO LYS ARG ILE ALA 0.441176 0.725
93 PRO GLN PTR ILE PTR VAL PRO ALA 0.440678 0.893333
94 ARG VAL ILE PTR PHE VAL PRO LEU ASN ARG 0.438272 0.890411
95 ACE TYR PRO ILE GLN GLU THR 0.43787 0.773333
96 ARG LEU TYR HIS SEP LEU PRO ALA 0.437838 0.829268
97 GLU GLU TYR LEU GLN ALA PHE THR TYR 0.437126 0.648649
98 PRO PRO THR LEU HIS GLU LEU TYR ASP LEU 0.436842 0.805195
99 SER LEU PHE HIS 22G THR PRO 0.435484 0.831169
100 ASP LEU TYR CYS TYR GLU GLN LEU ASN 0.434783 0.657895
101 DTY ILE ARG LEU LPD 0.433735 0.734177
102 TYR LEU GLU PRO ALA PRO VAL THR ALA 0.432749 0.813333
103 TYR GLU LEU ASP GLU LYS PHE ASP ARG LEU 0.432749 0.65
104 ASP SEP TYR GLU VAL LEU ASP LEU 0.432749 0.753425
105 PRO GLN PTR GLU GLU ILE PRO ILE 0.432584 0.853333
106 GLU ASN LEU TYR PHE GLN 0.432258 0.626667
107 SER SER LEU GLU ASN PHE ARG ALA TYR VAL 0.430939 0.675
108 SER SER TYR ARG ARG PRO VAL GLY ILE 0.430939 0.8
109 TYR LEU LYS GLU PRO VAL HIS GLY VAL 0.430108 0.766234
110 SER GLU LEU GLU ILE LYS ARG TYR 0.428571 0.6625
111 GLY ALA ASP ILE PHE TYR LEU ASP GLY ALA 0.428571 0.621622
112 ACE GLU ASN LEU TYR PHE GLN SER GLY THR 0.426829 0.618421
113 VAL MET ALA PRO ARG THR LEU PHE LEU 0.42623 0.682353
114 TYR LEU GLU PRO GLY PRO VAL THR VAL 0.426136 0.837838
115 HIS ALA TPO PRO PRO LYS LYS GLU ALA ASP 0.425532 0.792208
116 GLY SER ASP PRO PHE LYS 0.425 0.743243
117 GLU VAL PTR GLU SER PRO 0.424242 0.931507
118 TYR LEU GLU PRO GLY PRO VAL THR ALA 0.423729 0.837838
119 GLU ARG GLU SEP GLU PHE ASP ILE GLU ASP 0.423729 0.6625
120 GLY ILE LEU GLU PHE VAL PHE THR LEU 0.423313 0.643836
121 GLU LEU PRO PRO VAL LYS ILE HIS CYS 0.42328 0.705128
122 ARG PRO GLY ASN PHE LEU GLN SER ARG LEU 0.42328 0.719512
123 VAL SER GLN ASN TYR PRO ILE VAL GLN ASN 0.422857 0.84
124 SER GLU ILE GLU PHE ALA ARG LEU 0.422619 0.607595
125 ASN ASP TRP LEU LEU PRO SER TYR 0.42246 0.833333
126 LYS PRO ILE VAL VAL LEU HIS GLY TYR 0.42246 0.779221
127 PHE ALA PRO GLY ASN TYR PRO ALA LEU 0.422222 0.818182
128 SER ILE ILE GLY PHE GLU LYS LEU 0.421687 0.671233
129 GLN TYR PHE MET TPO GLU PTR VAL ALA 0.421622 0.746835
130 TYR PRO PHE PHE NH2 0.421053 0.726027
131 GLU THR LEU LEU ASP LEU ASP PHE ASP PRO 0.420732 0.808219
132 ACE GLN PM3 GLU GLU ILE PRO 0.420732 0.786667
133 ASN ARG PRO VAL TYR ILE PRO ARG PRO PRO 0.420455 0.7375
134 LYS PRO PHE PTR VAL ASN VAL NH2 0.418994 0.868421
135 SER PRO LEU ASP SER LEU TRP TRP ILE 0.418994 0.828947
136 FME TYR PHE ILE ASN ILE LEU THR LEU 0.418605 0.632911
137 ALA VAL ALA PHE TYR ILE PRO ASP GLN ALA 0.418182 0.794521
138 DHI PRO PHE HIS LEU LEU VAL TYR 0.417989 0.753247
139 GLN ASN TYR PRO ILE VAL GLN 0.417647 0.8
140 ASN GLY TYR GLU ASN PRO THR TYR LYS 0.417582 0.802632
141 TYR PRO SER LYS PRO ASP ASN PRO GLY GLU 0.417178 0.797297
142 SER SER ILE GLU PHE ALA ARG LEU 0.415205 0.620253
143 ALA PRO GLN PRO ALA PRO GLU ASN ALA TYR 0.414773 0.753247
144 SER HIS SEP SER PRO ALA SER LEU GLN 0.413978 0.833333
145 ARG PRO GLY ASN PHE LEU GLN SER SER PRO 0.413613 0.740741
146 LEU PRO PHE GLU ARG ALA THR VAL MET 0.413613 0.702381
147 SER LEU LYS ILE ASP ASN GLU ASP 0.41358 0.626667
148 ASP GLU LEU GLU ILE LYS ALA TYR 0.413174 0.648649
149 SER LEU PHE ASN THR VAL ALA THR LEU TYR 0.412791 0.64
150 SER PRO THR SER PRO SEP TYR SER PRO PRO 0.412429 0.878378
151 SER ASP PTR MET ASN MET THR PRO 0.412429 0.873418
152 GLN VAL PRO LEU ARG PRO MET THR TYR LYS 0.411168 0.75
153 SER ALA GLU PRO VAL PRO LEU GLN LEU 0.410714 0.773333
154 VAL ORN LEU DPN PRO VAL ORN LEU DPN PRO 0.409357 0.716216
155 ACE MET GLN SER TPO PRO LEU NH2 0.409357 0.810127
156 ARG GLN ALA SEP ILE GLU LEU PRO SER MET 0.409091 0.77381
157 TYR ALA GLY SEP TPO ASP GLU ASN 0.407821 0.75
158 ALA PRO SER PTR VAL ASN VAL GLN ASN 0.407821 0.907895
159 GLU GLY GLN PTR GLN PRO GLN PRO ALA 0.407821 0.826667
160 GLN MET PRO THR GLU ASP GLU TYR 0.407821 0.759494
161 LYS GLN TRP ASP ASN TYR GLU PTR ILE TRP 0.407216 0.769231
162 ARG GLN PHE GLY PRO ASP PHE PRO THR ILE 0.407216 0.7875
163 PIV HIS PRO PHE HIS LPL TYR TYR SER 0.407216 0.78481
164 GLU LEU LYS TPO GLU ARG TYR 0.406977 0.725
165 PRO MET GLN SER TPO PRO LEU 0.40678 0.822785
166 ARG TYR PRO LEU THR PHE GLY TRP CYS PHE 0.406699 0.771084
167 ACE LEU TYR ALA SER SER ASN PRO ALA PTR 0.406593 0.947368
168 GLN ALA SER TPO PRO ARG NIT 0.406417 0.738636
169 SER TYR SEP PRO THR SEP PRO SEP TYR SER 0.405882 0.864865
170 ALA ASN SER ARG TYR PRO THR SER ILE ILE 0.405405 0.8
171 SER HIS PHE ASN GLU TYR GLU 0.404624 0.666667
172 ARG PRO GLY ASN PHE LEU GLN SER ARG PRO 0.404145 0.731707
173 GLY ARG PRO ARG THR THR SER PHE ALA GLU 0.403226 0.7375
174 PTR VAL PRO MET LEU 0.402367 0.818182
175 THR GLU ASN LEU TYR PHE GLN SER GLY THR 0.40113 0.72
176 GLU PHE SER PRO 0.4 0.726027
177 SER LEU TYR ASN THR ILE ALA THR LEU 0.4 0.653333
178 ALA CYS SEP PRO GLN PHE GLY 0.4 0.813333
179 LYS PRO SEP GLN GLU LEU 0.4 0.813333
180 ALA ARG SER HIS SEP TYR PRO ALA 0.4 0.817073
181 ARG PRO MET THR TYR LYS GLY ALA LEU 0.4 0.729412
182 SER ASN TRP SER HIS PRO GLN PHE GLU LYS 0.4 0.721519
183 ILE GLY PRO GLY ARG ALA PHE TYR THR ILE 0.4 0.810127
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3AL3; Ligand: SER ILE TYR PHE TPO PRO GLU LEU TYR ASP; Similar sites found: 4
This union binding pocket(no: 1) in the query (biounit: 3al3.bio1) has 24 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1M2Z BOG 0.01416 0.43099 2.97872
2 3KP6 SAL 0.001545 0.47567 6.62252
3 3L41 LYS PRO SEP GLN GLU LEU 0.000003163 0.57256 10.4545
4 3K05 SEP GLN GLU TYR NH2 0.0004456 0.48333 11.5
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