Receptor
PDB id Resolution Class Description Source Keywords
5DX3 2.09 Å NON-ENZYME: SIGNAL_HORMONE ESTROGEN RECEPTOR ALPHA LIGAND BINDING DOMAIN Y537S MUTANT I WITH STAPLED PEPTIDE SRC2-P3 AND ESTRADIOL HOMO SAPIENS SYNTHETIC PEPTIDE STAPLED PEPTIDE ESTROGEN RECEPTOR ALPHAMUTATION PEPTIDE MIMETIC AF-2 BINDING HORMONE RECEPTOR-PCOMPLEX
Ref.: STAPLED PEPTIDES WITH GAMMA-METHYLATED HYDROCARBON FOR THE ESTROGEN RECEPTOR/COACTIVATOR INTERACTION. ANGEW.CHEM.INT.ED.ENGL. V. 55 4252 2016
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CL A:602;
Invalid;
none;
submit data
35.453 Cl [Cl-]
EST B:1000;
A:601;
Valid;
Valid;
none;
none;
submit data
272.382 C18 H24 O2 C[C@]...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5DX3 2.09 Å NON-ENZYME: SIGNAL_HORMONE ESTROGEN RECEPTOR ALPHA LIGAND BINDING DOMAIN Y537S MUTANT I WITH STAPLED PEPTIDE SRC2-P3 AND ESTRADIOL HOMO SAPIENS SYNTHETIC PEPTIDE STAPLED PEPTIDE ESTROGEN RECEPTOR ALPHAMUTATION PEPTIDE MIMETIC AF-2 BINDING HORMONE RECEPTOR-PCOMPLEX
Ref.: STAPLED PEPTIDES WITH GAMMA-METHYLATED HYDROCARBON FOR THE ESTROGEN RECEPTOR/COACTIVATOR INTERACTION. ANGEW.CHEM.INT.ED.ENGL. V. 55 4252 2016
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 263 families.
1 5DX3 - EST C18 H24 O2 C[C@]12CC[....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 196 families.
1 5DX3 - EST C18 H24 O2 C[C@]12CC[....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 171 families.
1 5DX3 - EST C18 H24 O2 C[C@]12CC[....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: EST; Similar ligands found: 18
No: Ligand ECFP6 Tc MDL keys Tc
1 EST 1 1
2 ECS 0.626866 0.916667
3 ESL 0.614286 0.916667
4 ESZ 0.597222 0.837838
5 ESM 0.597222 0.868421
6 6WV 0.582278 0.738095
7 6WW 0.582278 0.608696
8 J3Z 0.56338 0.882353
9 HE7 0.547619 0.846154
10 3WF 0.546667 0.942857
11 6WM 0.518072 0.885714
12 7FQ 0.505882 0.794872
13 E2B 0.467391 0.688889
14 7EE 0.465909 0.75
15 6WN 0.45977 0.763158
16 7FR 0.454545 0.622222
17 EED 0.451219 0.785714
18 EZT 0.412371 0.825
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5DX3; Ligand: EST; Similar sites found: 90
This union binding pocket(no: 1) in the query (biounit: 5dx3.bio2) has 17 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4XBT 3ZQ 0.002167 0.4069 None
2 4XBT FLC 0.00269 0.40328 None
3 3FRQ ERY 0.01374 0.40474 1.02564
4 5CSD ACD 0.001776 0.46659 1.88679
5 3LOO B4P 0.01552 0.41928 2.29885
6 2F7A BEZ 0.009516 0.41365 2.58621
7 1RL4 BL5 0.01599 0.40189 2.65957
8 3Q8G PEE 0.01389 0.43582 2.68199
9 1ECM TSA 0.01366 0.40139 2.75229
10 4DXJ IPE 0.01437 0.41646 3.06513
11 4DXJ 0M9 0.0156 0.41222 3.06513
12 3KC1 2T6 0.0136 0.40146 3.06513
13 5JNN 6LM 0.01488 0.40626 3.15789
14 4MRP GSH 0.002631 0.45637 3.44828
15 3HP9 CF1 0.00348 0.44536 3.44828
16 4M73 M72 0.01758 0.41858 3.83142
17 4RW3 TDA 0.0209 0.41149 3.83142
18 3VC1 GST 0.03837 0.40398 3.83142
19 3L9R L9Q 0.01999 0.41157 4.08163
20 3L9R L9R 0.03243 0.40404 4.08163
21 4P3H 25G 0.007733 0.41836 4.14508
22 2Q2Y ADP 0.02711 0.40995 4.21456
23 2Q2Y MKR 0.02597 0.40995 4.21456
24 3KRO IPE 0.01828 0.40484 4.21456
25 3KRO DST 0.01828 0.40484 4.21456
26 1YC4 43P 0.00356 0.42009 4.5977
27 4KCF AKM 0.008223 0.4187 4.5977
28 1ZOA 140 0.03715 0.40103 4.5977
29 4OMJ 2TX 0.01647 0.41467 4.98084
30 5UI2 EQ3 0.02769 0.40445 4.98084
31 1O6U PLM 0.009999 0.40173 4.98084
32 2WTN FER 0.008618 0.41108 5.17928
33 4B7P 9UN 0.01953 0.4226 5.21739
34 5K7K 6RJ 0.01478 0.40935 5.24109
35 1HN4 MJI 0.02895 0.42541 5.34351
36 3KP6 SAL 0.004666 0.44258 5.96026
37 4G6I RS3 0.03019 0.40146 6.19048
38 1A05 IPM 0.01142 0.41176 6.51341
39 1WEI ADE 0.009283 0.4183 7.11111
40 1TV5 N8E 0.003922 0.44674 7.27969
41 5UR1 YY9 0.01412 0.42634 7.27969
42 5JO1 6LM 0.01155 0.40661 7.27969
43 3BPX SAL 0.01236 0.41395 7.43243
44 3NV6 CAM 0.004575 0.42692 7.66284
45 3JRS A8S 0.01725 0.4 7.69231
46 5OCA 9QZ 0.006445 0.43749 7.93651
47 5XNA SHV 0.01019 0.41416 7.97101
48 3G08 FEE 0.02055 0.42685 8.08081
49 3LLI FAD 0.01581 0.40931 8.42912
50 5TO8 7FM 0.008358 0.43496 8.81226
51 3TJH SER PRO LEU ASP SER LEU TRP TRP ILE 0.02383 0.41375 9.29204
52 4O4Z N2O 0.01794 0.41628 11.039
53 5IR4 ZPE 0.04537 0.40105 11.1111
54 5L2J 6UL 0.006129 0.46091 11.2245
55 4IAE 1DX 0.007987 0.43269 12.6984
56 1UVC STE 0.0009748 0.46992 13.1868
57 4JX1 CAH 0.008196 0.40311 14.1593
58 4JX1 CAM 0.00894 0.40003 14.1593
59 5MW4 5JU 0.03157 0.40836 14.5594
60 3GYT DL4 0.00004006 0.44059 15.1639
61 3UP3 XCA 0.0008121 0.46704 15.6379
62 5X8Q 82R 0.01774 0.40103 20.9302
63 1N83 CLR 0.00661 0.42485 32.9502
64 5HCV 60R 0.0000000001502 0.65449 33.0739
65 2A3I C0R 0.0000000002232 0.63692 33.5968
66 4DK7 0KS 0.00006133 0.46512 36.0324
67 1M13 HYF 0.001062 0.47251 36.3985
68 1HG4 LPP 0.00001025 0.43699 36.7816
69 2LBD REA 0.00001744 0.54929 37.4532
70 1XAP TTB 0.00000329 0.57433 38.3142
71 3KDU NKS 0.00006959 0.55087 38.4615
72 3G9E RO7 0.0002824 0.50387 38.4615
73 3B1M KRC 0.0003893 0.41239 38.4615
74 3FS1 MYR 0.000000037 0.65612 39.1304
75 1YOK P6L 0.000000353 0.65208 39.8438
76 1YUC EPH 0.000002168 0.59296 40
77 3BQD DAY 0.00000006408 0.65825 40.7843
78 3DCT 064 0.00002243 0.43511 40.8511
79 1G2N EPH 0.00004301 0.43337 41.3793
80 5UNJ RJW 0.000001359 0.54803 41.6327
81 1ZDU P3A 0.000007385 0.44568 41.6327
82 3H0A 9RA 0.000000104 0.64207 41.6667
83 3H0A D30 0.002849 0.44565 41.6667
84 3RUU 37G 0.000008317 0.57102 41.9214
85 5ICK FEZ 0.001533 0.41514 41.9214
86 1FCZ 156 0.000007368 0.4677 42.5532
87 1YMT DR9 0.00001019 0.56671 46.3415
88 1YP0 PEF 0.000008703 0.46725 48.1172
89 1FBY REA 0.0000001343 0.52595 49.7908
90 4QJR PIZ 0.000009408 0.56435 49.7959
Pocket No.: 2; Query (leader) PDB : 5DX3; Ligand: EST; Similar sites found: 17
This union binding pocket(no: 2) in the query (biounit: 5dx3.bio1) has 17 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4WG0 CHD 0.01531 0.40631 None
2 1BRW URA 0.01905 0.4007 2.29885
3 4Y2H SAH 0.04231 0.4009 3.06513
4 4XNV BUR 0.01572 0.4075 3.44828
5 3VPH OXM 0.03672 0.4003 3.44828
6 3LXI CAM 0.001646 0.4546 4.98084
7 4NMC 2OP 0.03749 0.40082 6.51341
8 4NMC FAD 0.03913 0.40082 6.51341
9 3KDJ A8S 0.009378 0.40909 9.96169
10 3ANP DCC 0.02485 0.40095 10.7843
11 5U98 1KX 0.03514 0.40507 11.1111
12 4XIZ LPP 0.03044 0.40128 12.8571
13 1U72 MTX 0.04738 0.40691 12.9032
14 1U72 NDP 0.04738 0.40691 12.9032
15 2WCJ M21 0.01763 0.40116 14.8936
16 2DYR PGV 0.03408 0.40294 23.2143
17 5IF4 6AK 0.02435 0.40138 24.5283
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