Receptor
PDB id Resolution Class Description Source Keywords
1U9E 2.4 Å EC: 2.3.1.48 CRYSTAL STRUCTURE OF ESTROGEN RECEPTOR BETA COMPLEXED WITH WAY-397 HOMO SAPIENS ESTROGEN RECEPTOR ESTROGEN RECEPTOR BETA ER-BETA ER ESTROGEN NUCLEAR RECEPTOR TRANSCRIPTION FACTOR AGONIST
Ref.: STRUCTURE-BASED DESIGN OF ESTROGEN RECEPTOR-BETA SELECTIVE LIGANDS J.AM.CHEM.SOC. V. 126 15106 2004
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
397 A:201;
B:202;
Valid;
Valid;
none;
none;
ic50 = 5.7 nM
226.227 C14 H10 O3 c1cc(...
LYS LEU VAL GLN LEU LEU THR THR THR C:605;
D:605;
Valid;
Valid;
none;
none;
submit data
1017.26 n/a O=C([...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2I0G 2.5 Å EC: 2.3.1.48 BENZOPYRANS ARE SELECTIVE ESTROGEN RECEPTOR BETA AGONISTS (SERBAS) WITH NOVEL ACTIVITY IN MODELS OF BENIGN PROSTATIC H YPERPLASIA HOMO SAPIENS NUCLEAR RECEPTOR LIGAND BINDING DOMAIN TRANSCRIPTION
Ref.: BENZOPYRANS ARE SELECTIVE ESTROGEN RECEPTOR BETA AGONISTS WITH NOVEL ACTIVITY IN MODELS OF BENIGN PROSTATIC HYPERPLASIA. J.MED.CHEM. V. 49 6155 2006
Members (12)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 43 families.
1 2JJ3 Kd = 0.281 uM JJ3 C20 H22 O4 COCc1cc(cc....
2 2Z4B Ki = 0.44 nM DC8 C18 H16 F2 O3 c1cc(ccc1[....
3 5TOA - EST C18 H24 O2 C[C@]12CC[....
4 1QKM - GEN C15 H10 O5 c1cc(ccc1C....
5 2GIU ic50 = 1.5 nM FBR C17 H19 Br O2 CCCC[C@@]1....
6 1QKN - RAL C28 H27 N O4 S c1cc(ccc1c....
7 1U9E ic50 = 5.7 nM 397 C14 H10 O3 c1cc(ccc1c....
8 1U3Q ic50 = 3.5 nM 272 C13 H9 N O4 c1cc2c(cc1....
9 2I0G Ki = 0.19 nM I0G C18 H18 O3 c1cc(ccc1[....
10 1HJ1 - PMB C6 H5 Hg O3 S c1cc(ccc1S....
11 2FSZ - OHT C26 H29 N O2 CC/C(=C(c1....
12 2NV7 ic50 = 5 nM 555 C17 H13 N O2 c1ccc2c(c1....
70% Homology Family (62)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 222 families.
1 3ERT - OHT C26 H29 N O2 CC/C(=C(c1....
2 1YIM ic50 = 1.5 nM CM4 C28 H31 N O4 C[C@@H]1c2....
3 1XP6 ic50 = 0.4 nM AIU C28 H31 N O4 S C[C@@H]1CN....
4 5FQT ic50 = 160 nM 7QN C23 H27 N O3 Cc1c(ccc2c....
5 4IW6 - 1GU C18 H15 F3 N2 O2 C=CCCn1c(c....
6 5FQV ic50 = 610 nM VQI C23 H27 N O3 Cc1cc2c(cc....
7 4IW8 - KN3 C19 H17 F3 N2 O2 CC(=CCn1c2....
8 5FQR ic50 = 26 nM QHG C22 H25 N O3 CC(C)CN1CC....
9 2IOG ic50 = 8 nM IOG C33 H39 N3 O3 C[C@H](CCc....
10 1GWQ Kd = 76 nM LYS ILE LEU HIS ARG LEU LEU GLN ASP n/a n/a
11 4IVW - 1GJ C21 H15 F3 N2 O2 c1ccc(cc1)....
12 5U2B - 6WV C24 H29 N O C[C@]12CC[....
13 4IUI - 1GQ C18 H17 F3 N2 O2 CCCCn1c2c(....
14 1XQC ic50 = 63 nM AEJ C29 H33 N3 O c1ccc(cc1)....
15 1UOM ic50 = 19 nM PTI C28 H32 N2 O2 c1ccc(cc1)....
16 1XP1 ic50 = 0.5 nM AIH C28 H31 N O4 S C[C@H]1CN(....
17 2QXS - RAL C28 H27 N O4 S c1cc(ccc1c....
18 2Q70 Ki = 8.3 nM DC8 C18 H16 F2 O3 c1cc(ccc1[....
19 2R6W Ki = 0.44 nM LLB C29 H29 N O4 S CC1CCN(CC1....
20 2QE4 Ki = 0.28 nM JJ3 C20 H22 O4 COCc1cc(cc....
21 5AK2 ic50 = 0.0039 uM 85Z C26 H19 F O5 Cc1cc(ccc1....
22 1XP9 ic50 = 1.3 nM AIJ C27 H29 N O4 S C[C@@H](CO....
23 4IV4 - 1GS C18 H17 F3 N2 O2 CC(C)Cn1c(....
24 2IOK ic50 = 1 nM IOK C26 H26 N2 O2 C[C@H](CCc....
25 3OSA - KN3 C19 H17 F3 N2 O2 CC(=CCn1c2....
26 5TN9 - 7EC C31 H32 Br N O6 S c1cc(ccc1C....
27 3UUC - 0D1 C14 H10 Cl2 O2 c1cc(ccc1C....
28 1GWR Kd = 250 nM ASN ALA LEU LEU ARG TYR LEU LEU ASP n/a n/a
29 4PP6 - LYS ILE LEU HIS ARG LEU LEU GLN ASP n/a n/a
30 2OUZ - C3D C28 H31 N O2 c1ccc(cc1)....
31 3OS9 - KN1 C17 H13 F3 N2 O2 C=CCn1c2c(....
32 1XPC ic50 = 1.7 nM AIT C27 H29 N O4 S C[C@H](COc....
33 2R6Y Ki = 0.32 nM LLC C27 H25 N O4 S c1cc(ccc1c....
34 4IU7 - 1GM C16 H13 F3 N2 O2 CCn1c(c2cc....
35 2POG Ki = 0.29 nM WST C18 H18 O3 c1cc(c2c(c....
36 5TNB - 7EB C28 H28 Br N O6 S CN(C)CCOc1....
37 1SJ0 ic50 = 0.8 nM E4D C27 H29 N O4 S c1cc(ccc1[....
38 5T92 ic50 = 16 nM 77W C25 H22 F N O3 C[C@]1(c2c....
39 3DT3 - 369 C23 H18 O4 Cc1cc2cc(c....
40 5AAU ic50 = 13.8 uM XBR C20 H19 Cl N2 O2 c1ccc2c(c1....
41 4IV2 - 1GR C18 H17 F3 N2 O2 CC(C)Cn1c2....
42 4IWC - 1GV C18 H16 O2 S Cc1cc(ccc1....
43 5FQP ic50 = 19 nM GQD C23 H27 N O3 C[C@@H]1Cc....
44 1YIN ic50 = 1.4 nM CM3 C29 H32 F N O4 C[C@@H]1c2....
45 4IVY - 1GT C18 H15 F3 N2 O2 C=CCCn1c2c....
46 2AYR Ki = 0.52 nM L4G C30 H31 N O5 S CS(=O)(=O)....
47 4IWF - 15Q C13 H9 Cl F N O3 c1cc(c(cc1....
48 5FQS ic50 = 44 nM J0W C23 H27 N O3 CC(C)CN1CC....
49 1QKT Kd = 0.92 nM EST C18 H24 O2 C[C@]12CC[....
50 5ACC ic50 = 0.676 nM KE9 C25 H25 F3 N2 O2 C[C@@H]1Cc....
51 2JJ3 Kd = 0.281 uM JJ3 C20 H22 O4 COCc1cc(cc....
52 2Z4B Ki = 0.44 nM DC8 C18 H16 F2 O3 c1cc(ccc1[....
53 5TOA - EST C18 H24 O2 C[C@]12CC[....
54 1QKM - GEN C15 H10 O5 c1cc(ccc1C....
55 2GIU ic50 = 1.5 nM FBR C17 H19 Br O2 CCCC[C@@]1....
56 1QKN - RAL C28 H27 N O4 S c1cc(ccc1c....
57 1U9E ic50 = 5.7 nM 397 C14 H10 O3 c1cc(ccc1c....
58 1U3Q ic50 = 3.5 nM 272 C13 H9 N O4 c1cc2c(cc1....
59 2I0G Ki = 0.19 nM I0G C18 H18 O3 c1cc(ccc1[....
60 1HJ1 - PMB C6 H5 Hg O3 S c1cc(ccc1S....
61 2FSZ - OHT C26 H29 N O2 CC/C(=C(c1....
62 2NV7 ic50 = 5 nM 555 C17 H13 N O2 c1ccc2c(c1....
50% Homology Family (77)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 185 families.
1 3ERT - OHT C26 H29 N O2 CC/C(=C(c1....
2 1YIM ic50 = 1.5 nM CM4 C28 H31 N O4 C[C@@H]1c2....
3 1XP6 ic50 = 0.4 nM AIU C28 H31 N O4 S C[C@@H]1CN....
4 5FQT ic50 = 160 nM 7QN C23 H27 N O3 Cc1c(ccc2c....
5 4IW6 - 1GU C18 H15 F3 N2 O2 C=CCCn1c(c....
6 5FQV ic50 = 610 nM VQI C23 H27 N O3 Cc1cc2c(cc....
7 4IW8 - KN3 C19 H17 F3 N2 O2 CC(=CCn1c2....
8 5FQR ic50 = 26 nM QHG C22 H25 N O3 CC(C)CN1CC....
9 2IOG ic50 = 8 nM IOG C33 H39 N3 O3 C[C@H](CCc....
10 1GWQ Kd = 76 nM LYS ILE LEU HIS ARG LEU LEU GLN ASP n/a n/a
11 4IVW - 1GJ C21 H15 F3 N2 O2 c1ccc(cc1)....
12 5U2B - 6WV C24 H29 N O C[C@]12CC[....
13 4IUI - 1GQ C18 H17 F3 N2 O2 CCCCn1c2c(....
14 1XQC ic50 = 63 nM AEJ C29 H33 N3 O c1ccc(cc1)....
15 1UOM ic50 = 19 nM PTI C28 H32 N2 O2 c1ccc(cc1)....
16 1XP1 ic50 = 0.5 nM AIH C28 H31 N O4 S C[C@H]1CN(....
17 2QXS - RAL C28 H27 N O4 S c1cc(ccc1c....
18 2Q70 Ki = 8.3 nM DC8 C18 H16 F2 O3 c1cc(ccc1[....
19 2R6W Ki = 0.44 nM LLB C29 H29 N O4 S CC1CCN(CC1....
20 2QE4 Ki = 0.28 nM JJ3 C20 H22 O4 COCc1cc(cc....
21 5AK2 ic50 = 0.0039 uM 85Z C26 H19 F O5 Cc1cc(ccc1....
22 1XP9 ic50 = 1.3 nM AIJ C27 H29 N O4 S C[C@@H](CO....
23 4IV4 - 1GS C18 H17 F3 N2 O2 CC(C)Cn1c(....
24 2IOK ic50 = 1 nM IOK C26 H26 N2 O2 C[C@H](CCc....
25 3OSA - KN3 C19 H17 F3 N2 O2 CC(=CCn1c2....
26 5TN9 - 7EC C31 H32 Br N O6 S c1cc(ccc1C....
27 3UUC - 0D1 C14 H10 Cl2 O2 c1cc(ccc1C....
28 1GWR Kd = 250 nM ASN ALA LEU LEU ARG TYR LEU LEU ASP n/a n/a
29 4PP6 - LYS ILE LEU HIS ARG LEU LEU GLN ASP n/a n/a
30 2OUZ - C3D C28 H31 N O2 c1ccc(cc1)....
31 3OS9 - KN1 C17 H13 F3 N2 O2 C=CCn1c2c(....
32 1XPC ic50 = 1.7 nM AIT C27 H29 N O4 S C[C@H](COc....
33 2R6Y Ki = 0.32 nM LLC C27 H25 N O4 S c1cc(ccc1c....
34 4IU7 - 1GM C16 H13 F3 N2 O2 CCn1c(c2cc....
35 2POG Ki = 0.29 nM WST C18 H18 O3 c1cc(c2c(c....
36 5TNB - 7EB C28 H28 Br N O6 S CN(C)CCOc1....
37 1SJ0 ic50 = 0.8 nM E4D C27 H29 N O4 S c1cc(ccc1[....
38 5T92 ic50 = 16 nM 77W C25 H22 F N O3 C[C@]1(c2c....
39 3DT3 - 369 C23 H18 O4 Cc1cc2cc(c....
40 5AAU ic50 = 13.8 uM XBR C20 H19 Cl N2 O2 c1ccc2c(c1....
41 4IV2 - 1GR C18 H17 F3 N2 O2 CC(C)Cn1c2....
42 4IWC - 1GV C18 H16 O2 S Cc1cc(ccc1....
43 5FQP ic50 = 19 nM GQD C23 H27 N O3 C[C@@H]1Cc....
44 1YIN ic50 = 1.4 nM CM3 C29 H32 F N O4 C[C@@H]1c2....
45 4IVY - 1GT C18 H15 F3 N2 O2 C=CCCn1c2c....
46 2AYR Ki = 0.52 nM L4G C30 H31 N O5 S CS(=O)(=O)....
47 4IWF - 15Q C13 H9 Cl F N O3 c1cc(c(cc1....
48 5FQS ic50 = 44 nM J0W C23 H27 N O3 CC(C)CN1CC....
49 1QKT Kd = 0.92 nM EST C18 H24 O2 C[C@]12CC[....
50 5ACC ic50 = 0.676 nM KE9 C25 H25 F3 N2 O2 C[C@@H]1Cc....
51 1G5Y - REA C20 H28 O2 CC1=C(C(CC....
52 3PCU - LX8 C21 H24 O5 CC(=O)OC(C....
53 1FBY Kd = 1.5 nM REA C20 H28 O2 CC1=C(C(CC....
54 4N5G ic50 = 14.5 uM K09 C23 H23 F N4 CC1=C(c2cc....
55 2PJL ic50 = 190 nM 047 C23 H28 N2 Cc1ccc(cc1....
56 2JJ3 Kd = 0.281 uM JJ3 C20 H22 O4 COCc1cc(cc....
57 2Z4B Ki = 0.44 nM DC8 C18 H16 F2 O3 c1cc(ccc1[....
58 5TOA - EST C18 H24 O2 C[C@]12CC[....
59 1QKM - GEN C15 H10 O5 c1cc(ccc1C....
60 2GIU ic50 = 1.5 nM FBR C17 H19 Br O2 CCCC[C@@]1....
61 1QKN - RAL C28 H27 N O4 S c1cc(ccc1c....
62 1U9E ic50 = 5.7 nM 397 C14 H10 O3 c1cc(ccc1c....
63 1U3Q ic50 = 3.5 nM 272 C13 H9 N O4 c1cc2c(cc1....
64 2I0G Ki = 0.19 nM I0G C18 H18 O3 c1cc(ccc1[....
65 1HJ1 - PMB C6 H5 Hg O3 S c1cc(ccc1S....
66 2FSZ - OHT C26 H29 N O2 CC/C(=C(c1....
67 2NV7 ic50 = 5 nM 555 C17 H13 N O2 c1ccc2c(c1....
68 3FS1 - MYR C14 H28 O2 CCCCCCCCCC....
69 2ZAS ic50 = 13.9 nM 1OH C15 H16 O CC(C)(c1cc....
70 2EWP ic50 = 0.079 uM TXF C27 H31 N O3 CN(C)CCOc1....
71 1S9P - DES C18 H20 O2 CC/C(=C(/C....
72 2E2R Kd = 5.5 nM 2OH C15 H16 O2 CC(C)(c1cc....
73 2P7Z Kd = 0.262 uM OHT C26 H29 N O2 CC/C(=C(c1....
74 2GPU - OHT C26 H29 N O2 CC/C(=C(c1....
75 2P7A Kd = 0.788 uM 43M C7 H7 Cl O Cc1cc(ccc1....
76 2P7G Kd = 0.297 uM 2OH C15 H16 O2 CC(C)(c1cc....
77 1S9Q - OHT C26 H29 N O2 CC/C(=C(c1....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 397; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 397 1 1
Ligand no: 2; Ligand: LYS LEU VAL GLN LEU LEU THR THR THR; Similar ligands found: 103
No: Ligand ECFP6 Tc MDL keys Tc
1 LYS LEU VAL GLN LEU LEU THR THR THR 1 1
2 HIS LYS LEU VAL GLN LEU LEU THR THR THR 0.707071 0.803571
3 LYS SER LEU LEU GLN GLN LEU LEU THR GLU 0.684783 0.9375
4 LYS THR LYS LEU LEU 0.611765 0.913043
5 ARG LEU GLN ARG ARG ARG GLU THR GLN VAL 0.6 0.830189
6 SER LEU LYS LEU MET THR THR VAL 0.552083 0.843137
7 LEU THR THR LYS LEU THR ASN THR ASN ILE 0.545455 0.9375
8 LEU LYS THR LYS LEU LEU 0.544444 0.913043
9 ASN SER THR LEU GLN 0.510638 0.854167
10 VAL THR THR ASP ILE GLN VAL LYS VAL 0.509434 0.978261
11 THR LYS ASN TYR LYS GLN THR SER VAL 0.508772 0.8
12 ARG ARG ARG GLU THR GLN VAL 0.505155 0.807692
13 LYS GLN LYS 0.5 0.76087
14 LYS LEU LYS 0.493827 0.804348
15 GLU ALA THR GLN LEU MET ASN 0.490566 0.857143
16 ASN LEU VAL PRO GLN VAL ALA THR VAL 0.483333 0.775862
17 ASN LEU LEU GLN LYS LYS 0.479167 0.808511
18 LYS GLN THR SER VAL 0.477778 0.87234
19 LYS ALA VAL TYR ASN LEU ALA THR MET 0.475806 0.803571
20 LYS MET ASN THR GLN PHE THR ALA VAL 0.47541 0.833333
21 SER GLN LEU LYS ASN ASN ALA LYS GLU ILE 0.473214 0.862745
22 PHE ALA GLY LEU ARG GLN ALA VAL THR GLN 0.472727 0.811321
23 GLU ALA GLN THR ARG LEU 0.472222 0.826923
24 LYS LEU THR PRO LEU CYS VAL THR LEU 0.466102 0.716667
25 LYS THR LYS 0.464286 0.847826
26 CYS THR GLU LEU LYS LEU ASN ASP TYR 0.46281 0.833333
27 LYS LEU VAL ALA LEU GLY ILE ASN ALA VAL 0.46087 0.836735
28 LYS VAL LYS 0.457831 0.782609
29 PHE GLU ALA LYS LYS LEU VAL 0.456522 0.804348
30 ARG GLU ASP GLN GLU THR ALA VAL 0.456311 0.911111
31 TYR GLN SER LYS LEU 0.45283 0.830189
32 SER LEU ALA ASN THR VAL ALA THR LEU 0.451923 0.833333
33 GLU GLU TYR LEU GLN ALA PHE THR TYR 0.447154 0.773585
34 ARG ARG ARG TRP ARG ARG LEU THR VAL 0.446281 0.671875
35 ALA PRO ALA LEU ARG VAL VAL LYS 0.445545 0.716981
36 SER LEU ASN TYR ILE ILE LYS VAL LYS GLU 0.445312 0.803571
37 ARG VAL ALA GLN LEU GLU GLN VAL TYR ILE 0.444444 0.677966
38 THR ARG ARG GLU THR GLN LEU 0.439252 0.830189
39 GLU LEU ALA ALA ILE GLY ILE LEU THR VAL 0.438596 0.87234
40 SER LEU SER GLN SER LEU SER GLN SER 0.4375 0.87234
41 LYS ASN LEU 0.436782 0.891304
42 CYS THR GLU LEU LYS LEU SER ASP TYR 0.435484 0.814815
43 GLU LEU ALA GLY ILE GLY ILE LEU THR VAL 0.433628 0.854167
44 ACE VAL LYS GLU SER LEU VAL 0.432692 0.893617
45 ALA ARG THR LYS GLN THR ALA ARG LYS SER 0.432432 0.792453
46 MET ABA LEU ARG MET THR ALA VAL MET 0.432203 0.724138
47 SER LEU LEU MET TRP ILE THR GLN VAL 0.431818 0.68254
48 SER LEU TYR LEU THR VAL ALA THR LEU 0.428571 0.716981
49 LYS VAL LEU PHE LEU ASP GLY 0.428571 0.78
50 ALA ARG LYS LEU ASP 0.428571 0.754717
51 GLY ILE LEU GLU PHE VAL PHE THR LEU 0.428571 0.803922
52 GLU LYS VAL HIS VAL GLN 0.428571 0.678571
53 LYS LEU TYR GLN ASN PRO THR THR TYR ILE 0.428571 0.656716
54 LYS CYS VAL VAL MET 0.427083 0.76
55 SER LEU LEU LYS LYS LEU LEU ASP 0.427083 0.895833
56 LEU ALA SER LEU GLU SER GLN SER 0.425743 0.893617
57 LYS ILE LEU GLY PRV VAL PHE PRQ VAL 0.424242 0.795918
58 MET CYS LEU ARG MET THR ALA VAL MET 0.421488 0.754386
59 LYS PRO VAL LEU ARG THR ALA 0.419355 0.661538
60 PHE LEU GLU LYS 0.417476 0.791667
61 GLN PHE LYS ASP ASN VAL ILE LEU LEU 0.417323 0.823529
62 HIS GLU GLU LEU ALA LYS LEU 0.416667 0.844444
63 SER LEU LEU MET TRP ILE THR GLN SER 0.416667 0.68254
64 LYS VAL ILE THR PHE ILE ASP LEU 0.416667 0.897959
65 GLN LEU ALA THR M3L ALA ALA ARG LYS SER 0.416 0.709677
66 ALA ARG THR LYS GLN THR ALA ARG LYS 0.415929 0.792453
67 ALA ARG THR LYS GLN THR ALA ARG 0.415929 0.792453
68 ASP GLU THR ASN LEU 0.415842 0.87234
69 ALA ARG THR MLZ GLN THR ALA ARG LYS 0.415254 0.77193
70 GLU GLN TYR LYS PHE TYR SER VAL 0.415254 0.767857
71 PHE LEU SER THR LYS 0.412844 0.84
72 LYS ALA SER VAL GLY 0.412371 0.87234
73 SER LEU LEU MET TRP ILE THR GLN LEU 0.412214 0.68254
74 LYS ALA LEU TYR ASN PHE ALA THR MET 0.412214 0.775862
75 LYS LYS LYS ALA 0.411765 0.73913
76 SER LEU TYR ASN THR VAL ALA THR LEU 0.411765 0.740741
77 SER LEU PHE ASN THR VAL ALA THR LEU 0.411765 0.784314
78 GLU ALA ALA GLY ILE GLY ILE LEU THR VAL 0.410256 0.854167
79 ALA THR LYS ILE ASP ASN LEU ASP 0.408696 0.9375
80 SER LEU LEU LYS LYS LEU LEU LEU ALA 0.408602 0.833333
81 ASN LEU VAL PRO THR VAL ALA THR VAL 0.408333 0.775862
82 ALA ARG THR M3L GLN THR ALA ALA LYS ALA 0.408333 0.725806
83 SER LEU TYR ASN VAL VAL ALA THR LEU 0.408333 0.740741
84 GLU LEU PRO LEU VAL LYS ILE 0.408333 0.644068
85 LYS ALA VAL PHE ASN PHE ALA THR MET 0.408 0.818182
86 MET CYS LEU ARG NLE THR ALA VAL MET 0.408 0.741379
87 SER LEU PHE ASN THR ILE ALA VAL LEU 0.406504 0.788462
88 ASN LEU VAL PRO SER VAL ALA THR VAL 0.406504 0.75
89 ARG GLN ALA SEP LEU SER ILE SER VAL 0.40625 0.704918
90 GLN ALA SER GLN ASP VAL LYS ASN TRP 0.406015 0.716667
91 GLN ALA SER GLN GLU VAL LYS ASN TRP 0.406015 0.716667
92 ALA LEU GLY ILE GLY ILE LEU THR VAL 0.40566 0.833333
93 LEU ALA GLY ILE GLY ILE LEU THR VAL 0.405405 0.833333
94 GLU LEU ALA GLY ILE GLY ILE ALA THR VAL 0.405172 0.854167
95 CYS LEU GLY GLY LEU LEU THR MET VAL 0.405172 0.843137
96 ASN LEU VAL PRO VAL VAL ALA THR VAL 0.404959 0.775862
97 SER LEU LYS ILE ASP ASN GLU ASP 0.403361 0.88
98 GLU LEU ASP 1OL VAL GLU PHE 0.403226 0.8125
99 ASN LEU VAL PRO MET VAL ALA THR VAL 0.403101 0.725806
100 SER LEU LEU MET TRP ILE THR GLN ALA 0.402985 0.68254
101 LYS GLU LYS 0.402299 0.73913
102 SER LEU LYS ILE ASP ASN LEU ASP 0.4 0.88
103 GLU GLU ASN LEU LEU ASP PHE VAL ARG PHE 0.4 0.694915
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2I0G; Ligand: I0G; Similar sites found: 188
This union binding pocket(no: 1) in the query (biounit: 2i0g.bio1) has 55 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1HBK MYR 0.007028 0.47291 None
2 1UO5 PIH 0.006693 0.47123 None
3 4F4S EFO 0.007735 0.46035 None
4 3KO0 TFP 0.01095 0.44967 None
5 2CB8 MYA 0.04965 0.41829 None
6 5K53 STE 0.008285 0.42739 0.77821
7 2PX6 DH9 0.01065 0.43209 1.16732
8 4WX0 HXD 0.0364 0.40527 1.16732
9 5V4R MGT 0.001988 0.50383 1.23457
10 3BY9 SIN 0.0286 0.42998 1.55642
11 3W54 RNB 0.02474 0.41066 1.55642
12 4UCC ZKW 0.02988 0.42381 1.71674
13 2F7A BEZ 0.03095 0.42506 1.72414
14 2F2G HMH 0.01409 0.44209 1.80995
15 2Q4X HMH 0.01932 0.43903 1.80995
16 2CIX CEJ 0.02474 0.44292 1.94553
17 1XMY ROL 0.03175 0.42195 1.94553
18 5B25 4QJ 0.02911 0.41334 1.94553
19 1RL4 BL5 0.009821 0.44397 2.12766
20 5UC9 MYR 0.03428 0.42011 2.21239
21 5HCN DAO 0.01085 0.45214 2.33463
22 3MG9 GHP 3MY 3FG GHP GHP OMY 3FG 0.0354 0.42214 2.33463
23 3CV2 COA 0.03868 0.42127 2.33463
24 1UBY DMA 0.02564 0.4099 2.33463
25 3P0K FAD 0.02267 0.40146 2.33463
26 3K3K A8S 0.01349 0.41742 2.36967
27 2GBB CIT 0.03788 0.41771 2.5641
28 2Q8H TF4 0.03431 0.43141 2.72374
29 3EWK FAD 0.02157 0.41062 3.0837
30 4V3I ASP LEU THR ARG PRO 0.04356 0.42242 3.11284
31 3KVY URA 0.04146 0.41925 3.11284
32 2UW1 GVM 0.04849 0.41734 3.11284
33 4EIL FOL 0.02299 0.41534 3.11284
34 4Q86 AMP 0.03239 0.41095 3.11284
35 3QP6 HL6 0.04065 0.40585 3.11284
36 3LLI FAD 0.004525 0.42183 3.44828
37 1ZPD CIT 0.02282 0.43693 3.50195
38 3QCP FAD 0.002402 0.43636 3.50195
39 5LX9 OLB 0.01886 0.42303 3.50195
40 2WPX ACO 0.0247 0.40776 3.50195
41 2OCI TYC 0.04907 0.41581 3.54331
42 4K7O EKZ 0.03746 0.42467 3.57143
43 2VPY PCI 0.04379 0.41802 3.58974
44 2BYC FMN 0.02881 0.41693 3.64964
45 3TDC 0EU 0.001665 0.48938 3.67454
46 3TL1 JRO 0.04803 0.41573 3.77358
47 3JQM GTP 0.04459 0.41378 3.82166
48 3A8H TAY 0.02459 0.41877 3.86473
49 2JHP GUN 0.01714 0.41966 3.89105
50 3Q2H QHF 0.03507 0.40038 3.89105
51 3JRX S1A 0.02808 0.40794 3.91823
52 3WBG 2AN 0.04391 0.40113 3.92157
53 3AQT RCO 0.00696 0.46672 4.08163
54 4IA6 EIC 0.005722 0.47584 4.28016
55 3LXI CAM 0.008388 0.45983 4.28016
56 2OEM 1AE 0.03544 0.41218 4.28016
57 4BNU 9KQ 0.01808 0.40596 4.28016
58 3JRS A8S 0.0162 0.42298 4.32692
59 3N7S 3N7 0.02136 0.44343 4.34783
60 5HZ9 5M8 0.03129 0.40279 4.44444
61 3KDJ A8S 0.01049 0.4257 4.45545
62 3P9T TCL 0.01676 0.43311 4.56621
63 4IBF 1D5 0.02669 0.41528 4.65116
64 4LH7 NMN 0.01193 0.4517 4.66926
65 4HBM 0Y7 0.02099 0.41733 5
66 3OTH CLJ 0.03557 0.40008 5.05837
67 3GUZ PAF 0.04471 0.42046 5.11364
68 3KP6 SAL 0.00936 0.45251 5.29801
69 1YC4 43P 0.001964 0.47775 5.30303
70 3O01 DXC 0.0003367 0.56676 5.44747
71 5OCA 9QZ 0.0003999 0.55387 5.55556
72 1TIQ COA 0.03869 0.40696 5.55556
73 5LWY OLB 0.01406 0.42955 5.60748
74 2PEH LYS ARG LYS SER ARG TRP ASP GLU THR PRO 0.03268 0.41753 5.71429
75 4WT2 3UD 0.0051 0.41705 5.71429
76 3B99 U51 0.01954 0.42579 5.83658
77 2O1V ADP 0.02369 0.42505 5.83658
78 4JZX 476 0.03464 0.40636 5.83658
79 4NB5 2JT 0.02459 0.40786 5.84795
80 2WOR 2AN 0.0002592 0.55078 6
81 3G4Q MCH 0.02366 0.42142 6.16438
82 1YKD CMP 0.005773 0.44167 6.22568
83 3G58 988 0.04541 0.4098 6.22568
84 4OAS 2SW 0.001867 0.47421 6.25
85 3IX9 MTX 0.03996 0.40943 6.31579
86 5N18 8HZ 0.04375 0.42147 6.42202
87 1ID0 ANP 0.02548 0.41974 6.57895
88 3B9Z CO2 0.02738 0.43792 6.61479
89 3B6C SDN 0.001322 0.5031 7.00389
90 4DOO DAO 0.02027 0.41493 7.31707
91 5MOB A8S 0.01913 0.43003 7.32759
92 2BHW NEX 0.04583 0.41961 7.32759
93 2HHP FLC 0.0003866 0.4902 7.393
94 3SP6 IL2 0.0005923 0.48545 7.393
95 1I0B PEL 0.001797 0.47928 7.393
96 3HP9 CF1 0.01605 0.45237 7.393
97 2NPA MMB 0.01877 0.40786 7.393
98 1S8G DAO 0.004366 0.45972 7.43802
99 1Y75 NAG 0.03146 0.42216 7.62712
100 4DS8 A8S 0.007903 0.44233 7.6555
101 1TV5 N8E 0.03397 0.42691 7.7821
102 3RLF MAL 0.0375 0.41795 7.7821
103 4HEE 14R 0.02311 0.40635 7.7821
104 2VL8 UDP 0.03503 0.40041 7.7821
105 4DR9 BB2 0.0435 0.40432 7.8125
106 4JX1 CAH 0.02287 0.41769 7.9646
107 4JX1 CAM 0.02647 0.41262 7.9646
108 3OGN 3OG 0.01782 0.41768 8.06452
109 4WGF HX2 0.00962 0.45081 8.29268
110 3OJI PYV 0.01941 0.40995 8.46561
111 4G28 0W8 0.0138 0.44181 8.72483
112 1XVB 3BR 0.01016 0.44471 8.94942
113 4EJ1 FOL 0.01973 0.41868 8.95522
114 4I67 G G G RPC 0.01011 0.44483 9.1954
115 1NF8 BOG 0.001228 0.51252 9.33852
116 1JR8 FAD 0.01829 0.40573 9.40171
117 1JGS SAL 0.006534 0.44618 9.42029
118 1SBR VIB 0.00962 0.45506 9.5
119 5JWC 4W0 0.04587 0.40956 9.72763
120 4LWU 20U 0.002371 0.46894 10.5882
121 1NQ7 HIS LYS ILE LEU HIS ARG LEU LEU GLN GLU 0.001795 0.49005 10.6557
122 4BTB PRO PRO PRO PRO PRO PRO PRO PRO PRO 0.004843 0.47942 10.8787
123 3KRO PPV 0.03502 0.4092 11.6732
124 3PMD 11A 0.0275 0.42157 11.7647
125 2O4J VD4 0.001632 0.44055 12.0623
126 1DB1 VDX 0.001519 0.42815 12.8405
127 2VWA PTY 0.03901 0.42532 12.8713
128 4EKQ NPO 0.03706 0.41459 14.9733
129 3IA4 MTX 0.02171 0.41989 15.4321
130 3MBG FAD 0.01613 0.40072 15.8273
131 4P3H 25G 0.01945 0.41278 16.0622
132 3O55 FAD 0.009352 0.41095 17.6
133 1NRL SRL 0.003733 0.44368 19.0661
134 4WPF 3SN 0.008134 0.42173 21.4008
135 2BP1 FLC 0.03164 0.43827 21.7899
136 3JZB 4HY 0.001225 0.44282 22.5681
137 4Q0A 4OA 0.00214 0.45877 22.9572
138 1N46 PFA 0.00391 0.42726 23.7354
139 5IXK 6EW 0.005533 0.43564 24.1228
140 3GYT DL4 0.005359 0.42697 24.1803
141 4ZOM 4Q3 0.00002467 0.46911 24.4444
142 1N83 CLR 0.008375 0.41562 28.0156
143 4S15 4D8 0.006495 0.4292 28.125
144 3RY9 1CA 0.000000001631 0.76089 32.8
145 4E2J MOF 0.00000003344 0.66531 32.8
146 3GN8 DEX 0.00000002587 0.68564 32.9317
147 5UFS 1TA 0.00000002452 0.6714 33.0645
148 1M2Z DEX 0.000000059 0.66885 33.0739
149 1NHZ 486 0.0000001362 0.63774 33.0739
150 5G5W R8C 0.000001196 0.57295 33.0739
151 1M2Z BOG 0.01041 0.46263 33.0739
152 5TWO 7MV 0.01008 0.42339 33.3333
153 4LSJ LSJ 0.000000004622 0.71226 33.463
154 3V49 PK0 0.00000001273 0.66973 33.8521
155 2AX9 BHM 0.0000000001923 0.65578 33.9844
156 1HG4 LPP 0.00002618 0.51635 34.4086
157 1G2N EPH 0.0002172 0.48887 35.9848
158 2R40 EPH 0.0002212 0.47372 36.1217
159 2R40 20E 0.001919 0.44362 36.1217
160 3L0E G58 0.0006512 0.45741 36.3636
161 1XAP TTB 0.0001465 0.50965 36.5759
162 3KMZ EQO 0.00008208 0.4954 36.5759
163 4UDB CV7 0.000000002311 0.70208 36.965
164 5L7G 6QE 0.0000000001377 0.48926 36.965
165 4OAR 2S0 0.000000003042 0.72923 38.5214
166 1SR7 MOF 0.000000007357 0.64144 38.5214
167 3KFC 61X 0.0002973 0.45582 38.7352
168 1YUC EPH 0.0000111 0.54134 38.8235
169 1FCZ 156 0.0007235 0.46565 39.5745
170 1ZDU P3A 0.0001237 0.49168 40.4082
171 1RDT L79 0.0000001141 0.65541 40.9091
172 3FAL REA 0.000004515 0.60708 40.9091
173 3FAL LO2 0.0001637 0.46909 40.9091
174 1RDT 570 0.003082 0.43463 40.9091
175 1FM9 9CR 0.0000002632 0.6384 41.5966
176 2Q1H AS4 0.0000000003895 0.7809 41.6
177 1DKF OLA 0.0000009032 0.64257 42.4893
178 1DKF BMS 0.000009213 0.55499 42.4893
179 4POJ 2VP 0.00000004423 0.65283 42.8571
180 4M8E 29V 0.00000006387 0.43892 42.8571
181 4P6W MOF 0.000000338 0.61989 43.254
182 1PZL MYR 0.000001901 0.61144 43.8819
183 4P6X HCY 0.00000008157 0.66225 43.9216
184 1YOK P6L 0.00003513 0.41373 45.7031
185 4QJR PIZ 0.00005594 0.50648 46.1224
186 1YMT DR9 0.00009116 0.48971 46.748
187 1ZDT PEF 0.00003338 0.5161 46.888
188 1YP0 PEF 0.00001445 0.54616 48.5356
Pocket No.: 2; Query (leader) PDB : 2I0G; Ligand: I0G; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 2i0g.bio1) has 49 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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