Receptor
PDB id Resolution Class Description Source Keywords
2PIE 1.35 Å EC: 6.3.2.- CRYSTAL STRUCTURE OF THE FHA DOMAIN OF RNF8 IN COMPLEX WITH ITS OPTIMAL PHOSPHOPEPTIDE HOMO SAPIENS FHA DOMAIN PHOSPHOPEPTIDE COMPLEX LIGASE SIGNALING PROTEIN
Ref.: RNF8 TRANSDUCES THE DNA-DAMAGE SIGNAL VIA HISTONE UBIQUITYLATION AND CHECKPOINT PROTEIN ASSEMBLY. CELL(CAMBRIDGE,MASS.) V. 131 901 2007
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
GLU LEU LYS TPO GLU ARG TYR F:1;
Valid;
none;
submit data
1016.01 n/a [P+](...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2PIE 1.35 Å EC: 6.3.2.- CRYSTAL STRUCTURE OF THE FHA DOMAIN OF RNF8 IN COMPLEX WITH ITS OPTIMAL PHOSPHOPEPTIDE HOMO SAPIENS FHA DOMAIN PHOSPHOPEPTIDE COMPLEX LIGASE SIGNALING PROTEIN
Ref.: RNF8 TRANSDUCES THE DNA-DAMAGE SIGNAL VIA HISTONE UBIQUITYLATION AND CHECKPOINT PROTEIN ASSEMBLY. CELL(CAMBRIDGE,MASS.) V. 131 901 2007
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 34 families.
1 2PIE - GLU LEU LYS TPO GLU ARG TYR 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 23 families.
1 2PIE - GLU LEU LYS TPO GLU ARG TYR 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 18 families.
1 2PIE - GLU LEU LYS TPO GLU ARG TYR n/a n/a
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: GLU LEU LYS TPO GLU ARG TYR; Similar ligands found: 129
No: Ligand ECFP6 Tc MDL keys Tc
1 GLU LEU LYS TPO GLU ARG TYR 1 1
2 SER GLU LEU GLU ILE LYS ARG TYR 0.704918 0.838235
3 GLU LEU ARG ARG LYS MET MET TYR MET 0.647541 0.811594
4 GLU LEU LYS ARG LYS MET ILE TYR MET 0.633588 0.785714
5 GLU LEU ASN ARG LYS MET ILE TYR MET 0.592857 0.777778
6 ASP GLU LEU GLU ILE LYS ALA TYR 0.581395 0.727273
7 LEU GLU LYS ALA ARG GLY SER THR TYR 0.577465 0.852941
8 ALA ARG THR GLU LEU TYR ARG SER LEU 0.568182 0.850746
9 SER SER ARG LYS GLU TYR TYR ALA 0.566667 0.791045
10 ARG ARG ILE TYR ASP LEU ILE GLU LEU 0.558824 0.848485
11 CYS THR GLU LEU LYS LEU ASN ASP TYR 0.556391 0.75
12 TYR GLU LEU ASP GLU LYS PHE ASP ARG LEU 0.554745 0.850746
13 CYS THR GLU LEU LYS LEU SER ASP TYR 0.540741 0.735294
14 GLU GLU ASN LEU LEU ASP PHE VAL ARG PHE 0.536232 0.73913
15 ALA ARG TPO LYS 0.526316 0.846154
16 ARG LEU GLN ARG ARG ARG GLU THR GLN VAL 0.52 0.772727
17 GLU LEU ASP LYS TYR ALA SER 0.51938 0.757576
18 LEU TYR LEU VAL CYS GLY GLU ARG VAL 0.514085 0.779412
19 SER ASP TYR GLN ARG LEU 0.512 0.830769
20 ALA ARG THR MLY GLN THR ALA ARG TYR 0.510949 0.819444
21 GLU GLU GLN GLU GLU TYR 0.509434 0.6
22 GLY GLY LYS LYS LYS TYR ARG LEU 0.507812 0.833333
23 GLY GLY LYS LYS ARG TYR LYS LEU 0.507812 0.833333
24 GLY GLY ARG LYS LYS TYR LYS LEU 0.507812 0.833333
25 GLU GLU TYR LEU GLN ALA PHE THR TYR 0.507246 0.676471
26 LEU TYR LEU VAL CYS GLY GLU ARG GLY PHE 0.506757 0.757143
27 ARG HIS ARG MLZ VAL LEU ARG ASP ASN TYR 0.5 0.74026
28 GLU GLU TYR LEU LYS ALA TRP THR PHE 0.496732 0.662162
29 ARG ARG LEU LEU ARG GLY HIS ASN GLN TYR 0.496644 0.756757
30 GLY ALA ALA ARG ALA GLU VAL TYR LEU ARG 0.496552 0.833333
31 LEU TYR LEU VAL CYS GLY GLU ARG GLY 0.496504 0.779412
32 ARG HIS ARG MLY VAL LEU ARG ASP TYR 0.490066 0.74359
33 GLU ALA GLN THR ARG LEU 0.488189 0.742424
34 THR ASN GLU TYR LYS VAL 0.488 0.712121
35 VAL LYS VAL VAL ALA LYS LYS TYR ARG ASN 0.484615 0.820895
36 LYS LYS ALA THR GLN ALA SEP GLN GLU TYR 0.483607 0.80303
37 PTR LEU ARG VAL ALA 0.480916 0.907692
38 GLU ASN GLN LYS GLU TYR PHE PHE 0.48062 0.661765
39 PHE TYR ARG ALA LEU MET 0.47482 0.732394
40 ACE ALA ARG THR GLU VAL TYR NH2 0.473684 0.818182
41 SER LEU ASN TYR ILE ILE LYS VAL LYS GLU 0.472603 0.753623
42 GLN TYR PHE MET TPO GLU PTR VAL ALA 0.471338 0.780822
43 PRO GLU SEP LEU GLU SER CYS PHE 0.470149 0.75
44 SER GLU ILE GLU PHE ALA ARG LEU 0.468085 0.75
45 PHE LEU ARG GLY ARG ALA TYR GLY LEU 0.464789 0.794118
46 GLN SER TYR TPO VAL 0.464567 0.820895
47 PHE LEU ARG GLY ARG ALA TYR VAL LEU 0.463087 0.794118
48 ARG GLY TYR LEU TYR GLN GLY LEU 0.459854 0.779412
49 GLU GLN TYR LYS PHE TYR SER VAL 0.459259 0.724638
50 PHE ARG TYR LEU GLY 0.458647 0.779412
51 GLU ARG GLU SEP GLU PHE ASP ILE GLU ASP 0.456954 0.865672
52 ALA ALA SER LEU TYR GLU LYS LYS ALA ALA 0.455882 0.746269
53 SER SER LEU GLU ASN PHE ARG ALA TYR VAL 0.455128 0.8
54 PHE LEU GLU LYS 0.454545 0.630769
55 ALA ARG LYS LEU ASP 0.452991 0.738462
56 ARG VAL ALA GLN LEU GLU GLN VAL TYR ILE 0.452055 0.80303
57 TYR PRO LYS ARG ILE ALA 0.44898 0.710526
58 THR ARG ARG GLU THR GLN LEU 0.448819 0.772727
59 SER SER ILE GLU PHE ALA ARG LEU 0.448276 0.764706
60 GLU GLU PRO THR VAL ILE LYS LYS TYR 0.445161 0.649351
61 GLU GLU PHE GLY ARG ALA PHE SER PHE 0.444444 0.685714
62 ALA TYR ASP GLU SEP TPO ASP GLU GLU 0.442857 0.787879
63 ALA PRO ALA LEU ARG VAL VAL LYS 0.442623 0.707692
64 ASP SEP TYR GLU VAL LEU ASP LEU 0.439189 0.818182
65 GLU ASP GLU ASP PHE GLU ILE LEU SEP LEU 0.437909 0.746269
66 TYR ALA GLY SEP TPO ASP GLU ASN 0.437909 0.785714
67 TYR GLN SER LYS LEU 0.4375 0.746269
68 GLU LEU ASP 1OL VAL GLU PHE 0.43662 0.646154
69 GLU LEU GLU LYS TRP ALA SER 0.435714 0.630137
70 ARG GLY TYR VAL TYR GLN GLY LEU 0.433566 0.779412
71 GLU ILE ILE ASN PHE GLU LYS LEU 0.432624 0.647059
72 GLU VAL ALA PRO PRO GLU TYR HIS ARG LYS 0.431818 0.708861
73 GLU ASN PRO THR TYR LYS PHE PHE GLU GLN 0.428571 0.691176
74 THR TYR LYS PHE PHE GLU GLN 0.428571 0.691176
75 GLU ASN LEU TYR PHE GLN 0.428571 0.652174
76 GLY GLY LYS LYS LYS TYR GLN LEU 0.428571 0.742424
77 PHE LEU ALA TYR LYS 0.424242 0.671642
78 SEP GLN GLU TYR NH2 0.424 0.787879
79 PHE TYR ARG TYR GLY PHE VAL ALA ASN PHE 0.423611 0.728571
80 ASP ALA ASP GLU TYR LEU 0.423077 0.676923
81 LYS ARG ARG LYS SEP VAL 0.422764 0.833333
82 PHE ARG SER LYS GLY GLU GLU LEU PHE THR 0.422078 0.757143
83 GLY GLY LYS LYS LYS TYR LYS LEU 0.421875 0.727273
84 ARG ASP ARG ALA ALA LYS LEU 0.421488 0.707692
85 ARG ARG LEU ILE PHE NH2 0.421053 0.69697
86 DTY ILE ARG LEU LPD 0.42069 0.697368
87 LYS ARG LYS ARG LYS ARG LYS ARG LYS ARG 0.419643 0.661538
88 ARG PHE MET ASP TYR TRP GLU GLY LEU 0.419162 0.692308
89 ALA THR ALA ALA ALA THR GLU ALA TYR 0.418605 0.651515
90 SER GLU ASP GLU PHE TYR ASP ALA LEU SER 0.417808 0.705882
91 SER ARG ILE ARG ILE ARG GLY TYR VAL ARG 0.417808 0.826087
92 VAL LEU ARG ASP ASP LEU LEU GLU ALA 0.417323 0.738462
93 SEP GLN GLU PTR 0.417323 0.772727
94 HIS LYS ILE LEU HIS ARG LEU LEU GLN ASP 0.414013 0.69863
95 TYR HIS SEP VAL VAL ARG TYR ALA 0.414013 0.824324
96 GLN VAL PRO LEU ARG PRO MET THR TYR LYS 0.413793 0.7375
97 ARG ARG ARG TRP ARG ARG LEU THR VAL 0.413793 0.739726
98 PHE LEU SER TYR LYS 0.413534 0.695652
99 VAL PRO LEU ARG PRO MET THR TYR 0.4125 0.725
100 LYS SER LEU LEU GLN GLN LEU LEU THR GLU 0.412214 0.686567
101 ARG VAL LEU PHE GLU ALA MET 0.412162 0.724638
102 ALA ASN SER ARG TRP GLN ASP THR ARG LEU 0.411765 0.753425
103 HIS LYS ILE LEU HIS ARG LEU LEU GLN GLU 0.411392 0.684932
104 ALA THR VAL ARG THR TYR SER CYS 0.411348 0.794118
105 ALA LYS ARG HIS ARG LYS VAL LEU ARG ASP 0.410959 0.732394
106 GLU THR VAL ARG PHE GLN SER ASP 0.410596 0.776119
107 SER ARG TYR TRP ALA ILE ARG THR ARG 0.407407 0.723684
108 SER ILE TYR PHE TPO PRO GLU LEU TYR ASP 0.406977 0.725
109 SER ILE ILE GLY PHE GLU LYS LEU 0.406897 0.652174
110 ARG TYR GLY PHE VAL ALA ASN PHE 0.406667 0.757143
111 GLU ASP GLU ASP PHE GLU ILE LEU SER LEU 0.40411 0.661765
112 GLY ASP GLU VAL LYS VAL PHE ARG 0.40411 0.757576
113 ILE ARG LYS ILE LEU PHE LEU ASP GLY ILE 0.403846 0.75
114 SER ILE ILE ASN PHE GLU LYS LEU 0.402778 0.681159
115 THR LYS ASN TYR LYS GLN THR SER VAL 0.402778 0.75
116 SER ARG LYS ILE ASP ASN LEU ASP 0.402778 0.753623
117 GLY HIS LYS ILE LEU HIS ARG LEU LEU GLN 0.402685 0.675676
118 LYS MET ASP SEP PHE LEU ASP MET GLN LEU 0.402597 0.785714
119 LYS ARG LYS 0.401786 0.646154
120 MET ABA LEU ARG MET THR ALA VAL MET 0.401408 0.690141
121 ASP LEU TYR CYS TYR GLU GLN LEU ASN 0.401408 0.685714
122 SER SER LEU GLU ASN PHE ALA ALA TYR VAL 0.401316 0.685714
123 GLY VAL TYR ASP GLY ARG GLU HIS THR VAL 0.401235 0.756757
124 TYR LEU LYS GLU PRO VAL HIS GLY VAL 0.401198 0.641026
125 ARG PRO MET THR TYR LYS GLY ALA LEU 0.401163 0.716049
126 GLY SER HIS LEU GLU VAL GLN GLY TYR TRP 0.401163 0.662338
127 ARG THR TYR SEP GLY PRO MET ASN LYS VAL 0.401099 0.792683
128 PHE LYS TPO GLU GLY PRO ASP SER ASP 0.4 0.693333
129 ALA ARG THR LYS GLN THR ALA ARG LYS SER 0.4 0.742424
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2PIE; Ligand: GLU LEU LYS TPO GLU ARG TYR; Similar sites found: 23
This union binding pocket(no: 1) in the query (biounit: 2pie.bio1) has 11 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4B7P 9UN 0.01513 0.44383 2.17391
2 1Z4O GL1 0.02873 0.40699 2.89855
3 2Z7I 742 0.04425 0.42988 3.62319
4 5CCM 4ZX 0.0198 0.42545 4.34783
5 5CCM SAM 0.0167 0.42545 4.34783
6 1NW4 IMH 0.02907 0.41732 4.34783
7 5HQ8 SAH 0.01375 0.4073 4.34783
8 5VFC 9BA 0.02362 0.41926 5.07246
9 4HIA FMN 0.0331 0.41493 5.7971
10 3S7D SAH 0.01475 0.40546 5.7971
11 4C0R GDS 0.03027 0.40033 6.52174
12 5IE3 OXD 0.02648 0.41734 9.42029
13 5IE3 AMP 0.02648 0.41734 9.42029
14 5EKO N17 0.01366 0.41916 10.1449
15 3UNN MET GLU ASP TPO GLN ALA ILE ASP 0.0000001368 0.66321 10.6195
16 3GCZ SAM 0.0213 0.40086 10.8696
17 4JWH SAH 0.03605 0.40472 13.0435
18 5E50 ALA TYR ASP GLU SEP TPO ASP GLU GLU 0.0000577 0.53578 14.4144
19 2V0C ANZ 0.02104 0.40309 14.4928
20 1A5Z FBP 0.004235 0.41894 15.2174
21 1IG3 VIB 0.00802 0.40886 15.942
22 1T36 ADP 0.03773 0.40491 23.913
23 2W3O TYR ALA GLY SEP TPO ASP GLU ASN 0.00001217 0.56721 35.3982
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