Receptor
PDB id Resolution Class Description Source Keywords
5HYR 2.27 Å NON-ENZYME: SIGNAL_HORMONE ESTROGEN RECEPTOR ALPHA LIGAND BINDING DOMAIN Y537S MUTANT I WITH STAPLED PEPTIDE SRC2-SP2 AND ESTRADIOL HOMO SAPIENS BREAST CANCER ESTROGEN RECEPTOR SYNTHETIC PEPTIDE STAPLEDENDOCRINE HORMONE GENE REGULATION
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
GOL B:602;
A:602;
Invalid;
Invalid;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
EST B:601;
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
5HYR 2.27 Å NON-ENZYME: SIGNAL_HORMONE ESTROGEN RECEPTOR ALPHA LIGAND BINDING DOMAIN Y537S MUTANT I WITH STAPLED PEPTIDE SRC2-SP2 AND ESTRADIOL HOMO SAPIENS BREAST CANCER ESTROGEN RECEPTOR SYNTHETIC PEPTIDE STAPLEDENDOCRINE HORMONE GENE REGULATION
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 5HYR - 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 5HYR - 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 5HYR - 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 : 5HYR; Ligand: EST; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 5hyr.bio1) has 17 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 5HYR; Ligand: EST; Similar sites found: 112
This union binding pocket(no: 2) in the query (biounit: 5hyr.bio1) has 18 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1QY8 RDI 0.001757 0.42382 None
2 4RJD TFP 0.007139 0.42363 None
3 4XBT 3ZQ 0.007614 0.40721 None
4 3BRN SRO 0.01965 0.40184 None
5 4URN NOV 0.01474 0.4064 1.33333
6 5CSD ACD 0.02536 0.40507 1.88679
7 1J78 OLA 0.002926 0.44048 2.32558
8 1OJ7 NZQ 0.02016 0.41 2.32558
9 5M67 3D1 0.04763 0.40228 2.32558
10 4V3I ASP LEU THR ARG PRO 0.01115 0.4192 2.33463
11 1RL4 BL5 0.006438 0.41857 2.65957
12 4M73 SAH 0.01182 0.42252 2.71318
13 5AZC PGT 0.03751 0.42244 2.71318
14 4M73 M72 0.01329 0.42103 2.71318
15 1ECM TSA 0.01276 0.40502 2.75229
16 4DOL PLM 0.003943 0.40393 2.76498
17 4DXJ 0M9 0.01949 0.40389 3.10078
18 1WEI ADE 0.005085 0.42955 3.11111
19 5JNN 6LM 0.01477 0.40274 3.15789
20 3WYJ H78 0.02886 0.42154 3.16206
21 4FHT DHB 0.01049 0.41768 3.18471
22 1JR8 FAD 0.0068 0.41699 3.4188
23 3HP9 CF1 0.004153 0.44265 3.48837
24 4XNV BUR 0.01621 0.40914 3.48837
25 4MRP GSH 0.03193 0.40615 3.48837
26 1DNP FAD 0.02001 0.40075 3.48837
27 4RQL SNE 0.01537 0.40107 3.87597
28 3GUZ PAF 0.01337 0.41196 3.97727
29 1RTW MP5 0.01507 0.40593 4.09091
30 4P3H 25G 0.007091 0.41613 4.14508
31 2Q2Y MKR 0.01429 0.41946 4.26357
32 2Q2Y ADP 0.01592 0.41812 4.26357
33 2F7A BEZ 0.007569 0.42287 4.31034
34 1YC4 43P 0.0003168 0.47096 4.65116
35 4F4P 0SB 0.01624 0.43075 4.65116
36 1ZOA 140 0.01658 0.41524 4.65116
37 4KCF AKM 0.009142 0.41257 4.65116
38 1OQC FAD 0.006501 0.41955 4.8
39 3MBG FAD 0.008558 0.41697 5.03597
40 3LXI CAM 0.003098 0.4427 5.03876
41 4BNU 9KQ 0.006082 0.41925 5.03876
42 3Q8G PEE 0.02792 0.41645 5.03876
43 3G5D 1N1 0.03067 0.41434 5.03876
44 4OMJ 2TX 0.02468 0.40244 5.03876
45 2WTN FER 0.01299 0.40465 5.17928
46 4B7P 9UN 0.003107 0.45938 5.21739
47 5K7K 6RJ 0.01372 0.40722 5.24109
48 1HN4 MJI 0.005191 0.46124 5.34351
49 2UUU FAD 0.04352 0.4071 5.42636
50 2UUU PL3 0.04352 0.4071 5.42636
51 2CB8 MYA 0.01952 0.40407 5.74713
52 4WGF HX2 0.006607 0.41251 5.85366
53 3KP6 SAL 0.00652 0.43566 5.96026
54 5B4B LP5 0.005456 0.43055 6.04839
55 3GWN FAD 0.007043 0.41279 6.14035
56 4UCC ZKW 0.01824 0.40469 6.43777
57 1A05 IPM 0.01333 0.41041 6.58915
58 1FO0 ILE ASN PHE ASP PHE ASN THR ILE 0.02319 0.4109 7.07071
59 1TV5 N8E 0.00165 0.46425 7.36434
60 5UR1 YY9 0.01341 0.42375 7.36434
61 3BPX SAL 0.01997 0.40422 7.43243
62 3NV6 CAM 0.005872 0.42055 7.75194
63 4XB4 45D 0.005568 0.42105 7.89474
64 5OCA 9QZ 0.006218 0.44232 7.93651
65 5XNA SHV 0.02222 0.40132 7.97101
66 3G08 FEE 0.02658 0.41756 8.08081
67 4IGH FMN 0.03055 0.42082 8.13953
68 4IGH 1EA 0.03055 0.42082 8.13953
69 4IGH ORO 0.03055 0.42082 8.13953
70 2RKN LP3 0.008942 0.40006 9.09091
71 3TJH SER PRO LEU ASP SER LEU TRP TRP ILE 0.03128 0.40436 9.29204
72 2WCJ M21 0.005265 0.42219 9.92908
73 5L2J 6UL 0.04311 0.4123 11.2245
74 5L2J 70E 0.04529 0.4123 11.2245
75 3F3E LEU 0.01511 0.41825 12.7907
76 4XIZ LPP 0.02013 0.40678 12.8571
77 1UVC STE 0.003015 0.4415 13.1868
78 1PU7 39A 0.0225 0.41145 13.3028
79 3GYT DL4 0.00004808 0.44207 15.1639
80 3UP3 XCA 0.001299 0.45241 15.6379
81 3EWK FAD 0.00486 0.41834 17.6211
82 1DB1 VDX 0.00009018 0.40048 21.3178
83 1M13 HYF 0.0009243 0.47048 29.7468
84 5CQG 55C 0.02071 0.40262 30.7692
85 5HCV 60R 0.00000000003427 0.69308 31.9066
86 2A3I C0R 0.00000000002048 0.68453 32.4111
87 1N83 CLR 0.001651 0.44923 33.3333
88 4DK7 0KS 0.00004868 0.47733 36.0324
89 1HG4 LPP 0.000009347 0.44232 36.8217
90 2LBD REA 0.00001552 0.54475 37.5969
91 1XAP TTB 0.000005718 0.55553 37.9845
92 3KDU NKS 0.0000539 0.55023 38.4615
93 3G9E RO7 0.00007948 0.52509 38.4615
94 3FEI CTM 0.0003453 0.41194 38.4615
95 3B1M KRC 0.001252 0.4023 38.4615
96 3FS1 MYR 0.00000008989 0.62877 38.6957
97 1YOK P6L 0.0000002535 0.65033 39.8438
98 1YUC EPH 0.000001437 0.59346 40
99 3BQD DAY 0.00000003321 0.66189 40.7843
100 3DCT 064 0.0000192 0.44748 40.8511
101 1G2N EPH 0.00004576 0.439 41.4729
102 5UNJ RJW 0.000001525 0.55642 41.6327
103 1ZDU P3A 0.000006639 0.45615 41.6327
104 1FBY REA 0.00000006025 0.54598 41.841
105 3RUU 37G 0.00000914 0.56179 41.9214
106 5ICK FEZ 0.0008891 0.42774 41.9214
107 1FCZ 156 0.00001185 0.46866 42.5532
108 3H0A 9RA 0.0000001082 0.63191 42.9825
109 3H0A D30 0.003451 0.43722 42.9825
110 1YMT DR9 0.000007483 0.56594 45.935
111 1YP0 PEF 0.000009543 0.47322 47.6987
112 4QJR PIZ 0.000006523 0.56467 49.7959
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