Receptor
PDB id Resolution Class Description Source Keywords
1GUX 1.85 Å NON-ENZYME: TRANSCRIPT_TRANSLATE RB POCKET BOUND TO E7 LXCXE MOTIF HOMO SAPIENS COMPLEX (TRANSCRIPTION REGULATION/PEPTIDE) TUMOR SUPPRESSOR PROTEIN RETINOBLASTOMA COMPLEX (TRANSCRIPTION REG/PEPTIDE) COMPLEX
Ref.: STRUCTURE OF THE RETINOBLASTOMA TUMOUR-SUPPRESSOR POCKET DOMAIN BOUND TO A PEPTIDE FROM HPV E7. NATURE V. 391 859 1998
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ASP LEU TYR CYS TYR GLU GLN LEU ASN E:1;
Valid;
none;
Kd = 110 nM
1143.26 n/a SCC(N...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1GUX 1.85 Å NON-ENZYME: TRANSCRIPT_TRANSLATE RB POCKET BOUND TO E7 LXCXE MOTIF HOMO SAPIENS COMPLEX (TRANSCRIPTION REGULATION/PEPTIDE) TUMOR SUPPRESSOR PROTEIN RETINOBLASTOMA COMPLEX (TRANSCRIPTION REG/PEPTIDE) COMPLEX
Ref.: STRUCTURE OF THE RETINOBLASTOMA TUMOUR-SUPPRESSOR POCKET DOMAIN BOUND TO A PEPTIDE FROM HPV E7. NATURE V. 391 859 1998
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 308 families.
1 1GUX Kd = 110 nM ASP LEU TYR CYS TYR GLU GLN LEU ASN 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 266 families.
1 1GUX Kd = 110 nM ASP LEU TYR CYS TYR GLU GLN LEU ASN 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 220 families.
1 1GUX Kd = 110 nM ASP LEU TYR CYS TYR GLU GLN LEU ASN n/a n/a
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: ASP LEU TYR CYS TYR GLU GLN LEU ASN; Similar ligands found: 99
No: Ligand ECFP6 Tc MDL keys Tc
1 ASP LEU TYR CYS TYR GLU GLN LEU ASN 1 1
2 ACE GLU ASN LEU TYR PHE GLN SER GLY THR 0.575 0.907407
3 ASP ALA ASP GLU TYR LEU 0.571429 0.849057
4 ASN ALA LEU LEU ARG TYR LEU LEU ASP 0.570248 0.833333
5 ASP SEP TYR GLU VAL LEU ASP LEU 0.545455 0.730159
6 GLU ASN LEU TYR PHE GLN 0.542373 0.924528
7 ASP PHE GLU ASP TYR GLU PHE ASP 0.539823 0.818182
8 GLU GLU TYR LEU GLN ALA PHE THR TYR 0.526718 0.888889
9 SER GLU ASP GLU PHE TYR ASP ALA LEU SER 0.519084 0.909091
10 ASP PHE GLU LYS GLU GLY TYR SER LEU 0.514706 0.864407
11 THR ASN LEU TYR MET LEU 0.512397 0.842105
12 THR GLU ASN LEU TYR PHE GLN SER GLY THR 0.507353 0.912281
13 ASP PHE GLN GLU SER ALA ASP SER PHE LEU 0.503937 0.872727
14 SER GLN TYR TYR TYR ASN SER LEU 0.5 0.927273
15 SER LEU ARG PHE LEU TYR GLU GLY 0.492424 0.793651
16 CYS THR GLU LEU LYS LEU ASN ASP TYR 0.488722 0.910714
17 ASP GLU LEU GLU ILE LYS ALA TYR 0.484848 0.824561
18 ALA ALA SER LEU TYR GLU LYS LYS ALA ALA 0.484375 0.827586
19 THR ASN GLU PHE TYR ALA 0.483333 0.87037
20 SER SER LEU GLU ASN PHE ALA ALA TYR VAL 0.481752 0.927273
21 ASP PHE GLU GLU ILE PRO GLY GLU TYR LEU 0.476821 0.720588
22 SER SER LEU GLU ASN PHE ARG ALA TYR VAL 0.469799 0.83871
23 ASP GLU PTR GLU ASN VAL ASP 0.467742 0.754098
24 GLU VAL TYR GLU SER 0.465517 0.8
25 GLU LEU ASP LYS TYR ALA SER 0.465116 0.842105
26 TYR LEU ASP SER GLY ILE HIS SER GLY ALA 0.464286 0.8
27 TYR GLU LEU ASP GLU LYS PHE ASP ARG LEU 0.464286 0.806452
28 LEU GLU PHE GLN GLY 0.461538 0.745455
29 ALA GLU THR PHE TYR VAL ASP GLY 0.460317 0.87037
30 ASP PHE GLU GLU ILE 0.460177 0.722222
31 LEU TYR LEU VAL CYS GLY GLU ARG GLY 0.457746 0.786885
32 GLU ASP GLU ASP PHE GLU ILE LEU SER LEU 0.452555 0.821429
33 CYS THR GLU LEU LYS LEU SER ASP TYR 0.452555 0.877193
34 LEU TYR LEU VAL CYS GLY GLU ARG VAL 0.451389 0.786885
35 ASP TYR ASN PRO TYR LEU LEU PHE LEU LYS 0.451389 0.776119
36 THR ASN GLU TYR TYR VAL 0.451327 0.886792
37 ARG GLY TYR LEU TYR GLN GLY LEU 0.451128 0.786885
38 GLU LEU ARG ARG LYS MET MET TYR MET 0.448529 0.738462
39 GLU ASN GLN LYS GLU TYR PHE PHE 0.448 0.839286
40 ASN LEU LEU GLN LYS LYS 0.447368 0.696429
41 ACE ILE TYR GLU SER LEU 0.446281 0.821429
42 SER ASP TYR GLN ARG LEU 0.443548 0.783333
43 LEU TYR LEU VAL CYS GLY GLU ARG GLY PHE 0.442953 0.819672
44 PHE GLN TRP MET GLY TYR GLU LEU TRP 0.441558 0.753846
45 MET LEU TRP GLY TYR LEU GLN TYR VAL 0.439189 0.765625
46 THR ASN GLU TYR LYS VAL 0.439024 0.872727
47 TYR ASP GLN ILE LEU 0.438017 0.814815
48 ASP ALA ASP GLU FTY LEU NH2 0.4375 0.650794
49 ARG ARG ILE TYR ASP LEU ILE GLU LEU 0.43662 0.774194
50 GLU GLN TYR LYS PHE TYR SER VAL 0.43609 0.844828
51 SEP GLN GLU TYR NH2 0.435897 0.68254
52 TYR ALA GLY SEP TPO ASP GLU ASN 0.434483 0.712121
53 ASP ALA GLU PHE ARG HIS ASP 0.434109 0.666667
54 GLY GLY LYS LYS LYS TYR GLN LEU 0.433071 0.807018
55 SER ILE TYR PHE TPO PRO GLU LEU TYR ASP 0.432099 0.671053
56 ASP PHE M3L THR ASP 0.432 0.707692
57 ALA ARG THR GLU LEU TYR ARG SER LEU 0.431655 0.777778
58 GLY ALA ALA ARG ALA GLU VAL TYR LEU ARG 0.431507 0.758065
59 THR ASN GLU PHE TYR PHE 0.431034 0.830189
60 PRO GLU SEP LEU GLU SER CYS PHE 0.430769 0.714286
61 SER LEU ASN TYR ILE ILE LYS VAL LYS GLU 0.430556 0.847458
62 GLY GLU GLU GLU GLY GLU CYS TYR 0.428571 0.8
63 ASP GLU THR ASN LEU 0.42735 0.777778
64 ALA GLN ASP ILE TYR ARG ALA SER TYR 0.425676 0.793651
65 SER HIS PHE ASN GLU TYR GLU 0.425532 0.774194
66 SER LEU PHE ASN THR VAL ALA THR LEU TYR 0.425532 0.872727
67 SER GLN ASN TYR 0.424779 0.818182
68 SER LEU SER GLN SER LEU SER GLN SER 0.423423 0.745455
69 PRO PRO THR LEU HIS GLU LEU TYR ASP LEU 0.420382 0.728571
70 SER LEU LEU LYS LYS LEU LEU ASP 0.419643 0.724138
71 ASP ALA GLU PHE ARG HIS ASP SER 0.41844 0.636364
72 ASP LEU LYS ILE ASP ASN LEU ASP 0.417323 0.767857
73 ARG VAL ALA GLN LEU GLU GLN VAL TYR ILE 0.416667 0.754098
74 ASP TYR GLU PRO ILE PRO GLU GLU ALA PHE 0.415584 0.705882
75 GLU LEU ASN ARG LYS MET ILE TYR MET 0.415584 0.757576
76 PHE ARG TYR LEU GLY 0.415385 0.786885
77 LEU TYR ALA SER PRO GLN LEU GLU GLY PHE 0.415094 0.720588
78 TYR GLN SER LYS LEU 0.414634 0.842105
79 SER GLY ILE PHE LEU GLU THR SER 0.414062 0.803571
80 LYS LEU TYR GLN ASN PRO THR THR TYR ILE 0.414013 0.73913
81 GLN TYR PHE MET TPO GLU PTR VAL ALA 0.414013 0.735294
82 ASP ASN ARG LEU GLY LEU VAL TYR GLN PHE 0.41129 0.849057
83 ARG ARG LEU LEU ARG GLY HIS ASN GLN TYR 0.410596 0.761194
84 ALA TRP LEU PHE GLU ALA 0.410448 0.694915
85 SER SER ARG LYS GLU TYR TYR ALA 0.407692 0.741935
86 PHE LEU SER TYR LYS 0.40625 0.859649
87 PHE LEU ALA TYR LYS 0.40625 0.854545
88 ARG PRO GLY ASN PHE LEU GLN ASN ARG PRO 0.405797 0.688525
89 TYR LEU PHE VAL GLN ARG ASP SER LYS GLU 0.40566 0.735849
90 ASP ASP ASP MET GLY PHE GLY LEU PHE ASP 0.404959 0.763636
91 LYS LYS ALA THR GLN ALA SEP GLN GLU TYR 0.404959 0.698413
92 SER LEU LYS ILE ASP ASN GLU ASP 0.402985 0.758621
93 ALA ALA TRP LEU PHE GLU ALA 0.402878 0.694915
94 GLU LEU LYS ARG LYS MET ILE TYR MET 0.402685 0.712121
95 LYS MET ASP SEP PHE LEU ASP MET GLN LEU 0.402685 0.652174
96 ASP ASP ASP ASP TYR 0.401869 0.735849
97 ARG LEU TYR GLN ASN PRO THR THR TYR ILE 0.401235 0.68
98 LYS SER LEU LEU GLN GLN LEU LEU THR GLU 0.4 0.741379
99 ARG PRO GLY ASN PHE LEU GLN SER SER PRO 0.4 0.725806
Similar Ligands (3D)
Ligand no: 1; Ligand: ASP LEU TYR CYS TYR GLU GLN LEU ASN; Similar ligands found: 0
No: Ligand Similarity coefficient
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1GUX; Ligand: ASP LEU TYR CYS TYR GLU GLN LEU ASN; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 1gux.bio1) has 19 residues
No: Leader PDB Ligand Sequence Similarity
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