Receptor
PDB id Resolution Class Description Source Keywords
5DXE 1.5 Å NON-ENZYME: SIGNAL_HORMONE ESTROGEN RECEPTOR ALPHA LIGAND BINDING DOMAIN Y537S MUTANT I WITH STAPLED PEPTIDE SRC2-P4 AND ESTRADIOL HOMO SAPIENS ESTROGEN RECEPTOR ALPHA STAPLED PEPTIDE PEPTIDE MIMETIC BCANCER HORMONE SOMATIC MUTATION HORMONE RECEPTOR-PEPTIDE
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
EST A:1000;
B:1000;
Valid;
Valid;
none;
none;
submit data
272.382 C18 H24 O2 C[C@]...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5DXE 1.5 Å NON-ENZYME: SIGNAL_HORMONE ESTROGEN RECEPTOR ALPHA LIGAND BINDING DOMAIN Y537S MUTANT I WITH STAPLED PEPTIDE SRC2-P4 AND ESTRADIOL HOMO SAPIENS ESTROGEN RECEPTOR ALPHA STAPLED PEPTIDE PEPTIDE MIMETIC BCANCER HORMONE SOMATIC MUTATION HORMONE RECEPTOR-PEPTIDE
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 5DXE - 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 5DXE - 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 5DXE - 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 : 5DXE; Ligand: EST; Similar sites found: 127
This union binding pocket(no: 1) in the query (biounit: 5dxe.bio1) has 18 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1UVC STE 0.002009 0.44992 None
2 1QY8 RDI 0.001402 0.43874 None
3 4RJD TFP 0.009482 0.41692 None
4 3WHB DCC 0.0185 0.41078 None
5 4XBT 3ZQ 0.006997 0.40891 None
6 4URN NOV 0.01371 0.40799 None
7 2RKN LP3 0.008869 0.40022 None
8 5DEY 59T 0.007501 0.44429 1.53257
9 5CSD ACD 0.02432 0.40597 1.88679
10 5D59 78M 0.01053 0.43088 2.29885
11 2XXP DSL 0.02929 0.42351 2.29885
12 1OJ7 NZQ 0.01965 0.40949 2.29885
13 4V3I ASP LEU THR ARG PRO 0.009324 0.42387 2.33463
14 1GNI OLA 0.0349 0.45079 2.68199
15 4M73 SAH 0.00963 0.42691 2.68199
16 5AZC PGT 0.03419 0.42462 2.68199
17 4M73 M72 0.01235 0.42261 2.68199
18 3Q8G PEE 0.02623 0.41786 2.68199
19 1ECM TSA 0.01164 0.40698 2.75229
20 4DOL PLM 0.004977 0.41587 2.76498
21 3G5D 1N1 0.02832 0.41613 3.06513
22 4DXJ 0M9 0.0143 0.41039 3.06513
23 4Y2H SAH 0.0369 0.40074 3.06513
24 3TJH SER PRO LEU ASP SER LEU TRP TRP ILE 0.03386 0.40263 3.09735
25 3WYJ H78 0.023 0.42674 3.16206
26 4FHT DHB 0.009537 0.4199 3.18471
27 1JR8 FAD 0.006163 0.41898 3.4188
28 3HP9 CF1 0.005776 0.43368 3.44828
29 4MRP GSH 0.03359 0.4042 3.44828
30 1DNP FAD 0.01844 0.40245 3.44828
31 1SBR VIB 0.01857 0.40136 3.5
32 3LLI FAD 0.01973 0.40104 3.83142
33 1RTW MP5 0.01582 0.40487 4.09091
34 4P3H 25G 0.009356 0.41049 4.14508
35 3H78 BE2 0.002742 0.4449 4.21456
36 2Q2Y ADP 0.01578 0.41831 4.21456
37 2Q2Y MKR 0.01507 0.41831 4.21456
38 3KRO DST 0.01747 0.4022 4.21456
39 3KRO IPE 0.01747 0.4022 4.21456
40 1HN4 MJI 0.005062 0.46181 4.58015
41 1YC4 43P 0.0002607 0.47486 4.5977
42 4F4P 0SB 0.01451 0.43328 4.5977
43 4KCF AKM 0.009034 0.41282 4.5977
44 1ZOA 140 0.02145 0.40969 4.5977
45 1OQC FAD 0.007285 0.41722 4.8
46 4LY9 S6P 0.002597 0.4633 4.98084
47 4LY9 1YY 0.003154 0.45998 4.98084
48 5UR1 YY9 0.01248 0.42533 4.98084
49 4BNU 9KQ 0.005951 0.4197 4.98084
50 3MBG FAD 0.009332 0.41518 5.03597
51 2WTN FER 0.01331 0.40412 5.17928
52 4B7P 9UN 0.00272 0.46229 5.21739
53 4ZBR NPS 0.01731 0.40883 5.36398
54 4ZBR DIF 0.01828 0.40883 5.36398
55 2UUU PL3 0.043 0.40737 5.36398
56 2UUU FAD 0.043 0.40737 5.36398
57 4WGF HX2 0.003926 0.42704 5.85366
58 3JUQ AKD 0.01491 0.40255 5.94595
59 3KP6 SAL 0.006672 0.43505 5.96026
60 5B4B LP5 0.02262 0.40075 6.04839
61 3GWN FAD 0.007423 0.41173 6.14035
62 3F3E LEU 0.01418 0.41962 6.51341
63 1A05 IPM 0.01552 0.40688 6.51341
64 2JHP GUN 0.01034 0.40046 6.51341
65 1MHC FME TYR PHE ILE ASN ILE LEU THR LEU 0.01077 0.42234 7.07071
66 1FO0 ILE ASN PHE ASP PHE ASN THR ILE 0.01539 0.41981 7.07071
67 1LEK GLU GLN TYR LYS PHE TYR SER VAL 0.03299 0.41906 7.07071
68 1TV5 N8E 0.001266 0.4717 7.27969
69 3BPX SAL 0.01888 0.40568 7.43243
70 4XB4 45D 0.00521 0.4224 7.89474
71 5OCA 9QZ 0.006901 0.43816 7.93651
72 4IGH FMN 0.03544 0.4174 8.04598
73 4IGH ORO 0.03544 0.4174 8.04598
74 4IGH 1EA 0.03544 0.4174 8.04598
75 4PFC 2QX 0.01449 0.40609 8.04598
76 3G08 FEE 0.02888 0.41569 8.08081
77 3QUZ QUV 0.02824 0.41476 8.13397
78 1XVB 3BR 0.004518 0.40063 9.41177
79 4XIZ LPP 0.01548 0.41236 10
80 5X8Q 82R 0.01044 0.40114 10.4651
81 4X6F 3XU 0.02043 0.41271 10.728
82 5C0C ARG GLN PHE GLY PRO ASP TRP ILE VAL ALA 0.02848 0.41072 11
83 5U98 1KX 0.04964 0.40603 11.1111
84 5IR4 ZPE 0.03206 0.40559 11.1111
85 5L2J 70E 0.04773 0.41108 11.2245
86 5L2J 6UL 0.04544 0.41108 11.2245
87 1M13 HYF 0.0007682 0.47437 11.4943
88 1PU7 39A 0.02507 0.40469 12.844
89 4JX1 CAH 0.02078 0.40002 14.1593
90 2WCJ M21 0.005081 0.42291 14.8936
91 3GYT DL4 0.00005696 0.4399 15.1639
92 3UP3 XCA 0.001492 0.44957 15.6379
93 2HJ3 FAD 0.006847 0.41514 16
94 3EWK FAD 0.004139 0.42155 17.6211
95 1DB1 VDX 0.00008035 0.40169 19.6911
96 2XCM ADP 0.007641 0.40314 21.6216
97 5CQG 55C 0.01875 0.40513 30.7692
98 5HCV 60R 0.00000000003911 0.69115 31.9066
99 2A3I C0R 0.00000000002529 0.68173 32.4111
100 1N83 CLR 0.001698 0.44865 32.9502
101 4DK7 0KS 0.00003286 0.48195 36.0324
102 1HG4 LPP 0.00001172 0.43956 36.3985
103 2LBD REA 0.00002252 0.53714 37.4532
104 1XAP TTB 0.000007824 0.54924 38.3142
105 3KDU NKS 0.00004646 0.55349 38.4615
106 3G9E RO7 0.00007787 0.52552 38.4615
107 3FEI CTM 0.0002971 0.48245 38.4615
108 3B1M KRC 0.001098 0.45209 38.4615
109 2X5W K2B 0.01457 0.40597 38.4615
110 1YOK P6L 0.0000002586 0.64991 39.8438
111 1YUC EPH 0.000001186 0.59739 40
112 1FBY REA 0.0000001158 0.64235 40.5858
113 3BQD DAY 0.00000003471 0.661 40.7843
114 3DCT 064 0.00001451 0.45069 40.8511
115 1G2N EPH 0.00004012 0.44169 40.9962
116 5UNJ RJW 0.000001214 0.57754 41.6327
117 1ZDU P3A 0.000005039 0.45914 41.6327
118 3H0A 9RA 0.0000001759 0.62222 41.6667
119 3H0A D30 0.003502 0.43692 41.6667
120 3FS1 MYR 0.00000008935 0.62889 41.7391
121 3RUU 37G 0.00000755 0.56575 41.9214
122 5ICK FEZ 0.0006233 0.43293 41.9214
123 1FCZ 156 0.00001828 0.46252 42.5532
124 1YMT DR9 0.000007607 0.56559 47.561
125 4QJR PIZ 0.000006118 0.56599 47.7551
126 1YP0 PEF 0.000008553 0.47484 48.954
127 1ZDT PEF 0.000005131 0.57172 49.3776
Pocket No.: 2; Query (leader) PDB : 5DXE; Ligand: EST; Similar sites found: 16
This union binding pocket(no: 2) in the query (biounit: 5dxe.bio2) has 18 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3BRN SRO 0.02056 0.40049 None
2 2VZZ SCA 0.02091 0.40241 0.917431
3 5KOR GDP 0.01204 0.40199 2.29885
4 3KC1 2T6 0.01128 0.40149 3.06513
5 5JNN 6LM 0.01379 0.40416 3.15789
6 3L9R L9R 0.02538 0.40605 4.08163
7 3NV6 CAM 0.004485 0.43295 4.21456
8 3CHT 4NB 0.01209 0.41245 4.21456
9 4OMJ 2TX 0.005421 0.43457 4.98084
10 5HCN DAO 0.01701 0.40327 4.98084
11 5K7K 6RJ 0.01338 0.40774 5.24109
12 3SCM LGN 0.02652 0.41831 8.21256
13 5TO8 7FM 0.01103 0.42505 8.81226
14 3DLG GWE 0.0476 0.40884 8.81226
15 4LOK 1YD 0.02546 0.40793 9.04255
16 3B99 U51 0.003995 0.41184 14.9425
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