Receptor
PDB id Resolution Class Description Source Keywords
5DXG 1.86 Å NON-ENZYME: SIGNAL_HORMONE ESTROGEN RECEPTOR ALPHA LIGAND BINDING DOMAIN Y537S MUTANT I WITH STAPLED PEPTIDE SRC2-P5 HOMO SAPIENS ESTROGEN RECEPTOR HORMONE STAPLED PEPTIDE PEPTIDE MIMETICCANCER HORMONE RECEPTOR-PEPTIDE COMPLEX
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;
B:603;
Invalid;
Invalid;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
EST A:1000;
B: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
5DXG 1.86 Å NON-ENZYME: SIGNAL_HORMONE ESTROGEN RECEPTOR ALPHA LIGAND BINDING DOMAIN Y537S MUTANT I WITH STAPLED PEPTIDE SRC2-P5 HOMO SAPIENS ESTROGEN RECEPTOR HORMONE STAPLED PEPTIDE PEPTIDE MIMETICCANCER HORMONE RECEPTOR-PEPTIDE COMPLEX
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 5DXG - 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 5DXG - 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 5DXG - 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 : 5DXG; Ligand: EST; Similar sites found: 82
This union binding pocket(no: 1) in the query (biounit: 5dxg.bio1) has 17 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1UVC STE 0.001529 0.46037 None
2 4XBT 3ZQ 0.006852 0.40704 None
3 1QY8 RDI 0.004469 0.40021 None
4 3FRQ ERY 0.01708 0.40021 1.02564
5 2ABS ACP 0.03905 0.4027 1.91571
6 3LOO B4P 0.01825 0.41572 2.29885
7 1RL4 BL5 0.0107 0.42415 2.65957
8 3Q8G PEE 0.01809 0.42978 2.68199
9 4DXJ IPE 0.01188 0.42056 3.06513
10 4DXJ 0M9 0.01156 0.41864 3.06513
11 4Y2H SAH 0.03111 0.4078 3.06513
12 3TJH SER PRO LEU ASP SER LEU TRP TRP ILE 0.02461 0.41304 3.09735
13 1WEI ADE 0.008288 0.41712 3.11111
14 5JNN 6LM 0.01225 0.41035 3.15789
15 4MRP GSH 0.004033 0.44727 3.44828
16 3HP9 CF1 0.005339 0.43321 3.44828
17 3VPH OXM 0.02903 0.40549 3.44828
18 4XNV BUR 0.01815 0.40372 3.44828
19 4RW3 TDA 0.01753 0.42172 3.83142
20 3L9R L9Q 0.01136 0.42389 4.08163
21 3L9R L9R 0.0225 0.40899 4.08163
22 4P3H 25G 0.006781 0.4211 4.14508
23 3NV6 CAM 0.004043 0.43372 4.21456
24 3KRO IPE 0.01438 0.40993 4.21456
25 3KRO DST 0.01438 0.40993 4.21456
26 2Q2Y MKR 0.03105 0.40598 4.21456
27 2Q2Y ADP 0.03239 0.40598 4.21456
28 1YC4 43P 0.001884 0.43276 4.5977
29 4KCF AKM 0.008623 0.41771 4.5977
30 1ZOA 140 0.02331 0.41135 4.5977
31 3LXI CAM 0.001719 0.45369 4.98084
32 5UR1 YY9 0.008199 0.4384 4.98084
33 2A1L PCW 0.01825 0.42241 4.98084
34 2YNC YNC 0.02733 0.40683 4.98084
35 1O6U PLM 0.009225 0.40335 4.98084
36 5UI2 EQ3 0.03069 0.40219 4.98084
37 5K7K 6RJ 0.01065 0.4163 5.24109
38 3KP6 SAL 0.00489 0.43478 5.96026
39 5JKG 6LF 0.02627 0.40871 6.51341
40 1A05 IPM 0.01733 0.40212 6.51341
41 1TV5 N8E 0.00448 0.44295 7.27969
42 3BPX SAL 0.02071 0.40101 7.43243
43 5OCA 9QZ 0.006965 0.43445 7.93651
44 3G08 FEE 0.02943 0.41861 8.08081
45 5TO8 7FM 0.007552 0.43719 8.81226
46 3KDJ A8S 0.007988 0.41238 9.96169
47 5X8Q 82R 0.01452 0.40012 10.4651
48 3ANP DCC 0.0237 0.40196 10.7843
49 5U98 1KX 0.03221 0.40702 11.1111
50 5L2J 6UL 0.005541 0.46325 11.2245
51 1M13 HYF 0.001719 0.46217 11.4943
52 4JX1 CAH 0.01487 0.40749 14.1593
53 3GYT DL4 0.00003653 0.44 15.1639
54 3UP3 XCA 0.001282 0.45751 15.6379
55 5HCV 60R 0.0000000001078 0.66005 31.9066
56 2A3I C0R 0.00000000006586 0.6529 32.4111
57 1N83 CLR 0.009522 0.41717 32.9502
58 4DK7 0KS 0.0001174 0.45277 36.0324
59 1HG4 LPP 0.000005978 0.44109 36.3985
60 2LBD REA 0.00001586 0.55128 37.4532
61 1XAP TTB 0.000005089 0.56537 38.3142
62 3KDU NKS 0.0001409 0.53505 38.4615
63 3G9E RO7 0.0002163 0.50964 38.4615
64 3B1M KRC 0.0008079 0.40292 38.4615
65 1YOK P6L 0.0000005585 0.6421 39.8438
66 1YUC EPH 0.000003443 0.58327 40
67 1FBY REA 0.0000001311 0.52589 40.5858
68 3BQD DAY 0.0000001232 0.64476 40.7843
69 3DCT 064 0.00004784 0.42635 40.8511
70 1G2N EPH 0.00003716 0.43457 40.9962
71 5UNJ RJW 0.000004393 0.52797 41.6327
72 1ZDU P3A 0.00001149 0.43959 41.6327
73 3H0A 9RA 0.0000001224 0.63876 41.6667
74 3H0A D30 0.002371 0.44954 41.6667
75 3FS1 MYR 0.00000006447 0.64492 41.7391
76 3RUU 37G 0.00001876 0.4233 41.9214
77 5ICK FEZ 0.003167 0.40293 41.9214
78 1FCZ 156 0.00001249 0.46227 42.5532
79 1YMT DR9 0.0000103 0.56649 47.561
80 4QJR PIZ 0.00001136 0.5604 47.7551
81 1YP0 PEF 0.000008846 0.46576 48.954
82 1ZDT PEF 0.000007997 0.56985 49.3776
Pocket No.: 2; Query (leader) PDB : 5DXG; Ligand: EST; Similar sites found: 9
This union binding pocket(no: 2) in the query (biounit: 5dxg.bio2) has 17 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4M73 M72 0.02825 0.40807 2.68199
2 3GFZ FMN 0.00961 0.40028 3.83142
3 4OMJ 2TX 0.003231 0.4499 4.98084
4 2WTN FER 0.01217 0.40381 5.17928
5 4B7P 9UN 0.01629 0.42669 5.21739
6 4O4Z N2O 0.02503 0.4024 7.79221
7 5XNA SHV 0.0162 0.40515 7.97101
8 4MSG 2C6 0.03492 0.4004 13.8249
9 3EWK FAD 0.01256 0.40309 17.6211
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