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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 (S WITH NOVEL ACTIVITY IN MODELS OF BENIGN PROSTATIC HYPERPLAS HOMO SAPIENS NUCLEAR RECEPTOR LIGAND BINDING DOMAIN TRANSCRIPTION
Ref.: BENZOPYRANS ARE SELECTIVE ESTROGEN RECEPTOR BETA AG 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 46 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 (67)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 247 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 5W9C - OHT C26 H29 N O2 CC/C(=C(c1....
4 1XP6 ic50 = 0.4 nM AIU C28 H31 N O4 S C[C@@H]1CN....
5 5FQT ic50 = 160 nM 7QN C23 H27 N O3 Cc1c(ccc2c....
6 4IW6 - 1GU C18 H15 F3 N2 O2 C=CCCn1c(c....
7 5FQV ic50 = 610 nM VQI C23 H27 N O3 Cc1cc2c(cc....
8 4IW8 - KN3 C19 H17 F3 N2 O2 CC(=CCn1c2....
9 5FQR ic50 = 26 nM QHG C22 H25 N O3 CC(C)CN1CC....
10 2IOG ic50 = 8 nM IOG C33 H39 N3 O3 C[C@H](CCc....
11 1GWQ Kd = 76 nM LYS ILE LEU HIS ARG LEU LEU GLN ASP n/a n/a
12 4IVW - 1GJ C21 H15 F3 N2 O2 c1ccc(cc1)....
13 5U2B - 6WV C24 H29 N O C[C@]12CC[....
14 4IUI - 1GQ C18 H17 F3 N2 O2 CCCCn1c2c(....
15 1XQC ic50 = 63 nM AEJ C29 H33 N3 O c1ccc(cc1)....
16 1UOM ic50 = 19 nM PTI C28 H32 N2 O2 c1ccc(cc1)....
17 1XP1 ic50 = 0.5 nM AIH C28 H31 N O4 S C[C@H]1CN(....
18 2QXS - RAL C28 H27 N O4 S c1cc(ccc1c....
19 6CHZ - F3D C31 H36 N4 O2 CC/C(=C(/c....
20 2Q70 Ki = 8.3 nM DC8 C18 H16 F2 O3 c1cc(ccc1[....
21 2R6W Ki = 0.44 nM LLB C29 H29 N O4 S CC1CCN(CC1....
22 2QE4 Ki = 0.28 nM JJ3 C20 H22 O4 COCc1cc(cc....
23 5AK2 ic50 = 0.0039 uM 85Z C26 H19 F O5 Cc1cc(ccc1....
24 1XP9 ic50 = 1.3 nM AIJ C27 H29 N O4 S C[C@@H](CO....
25 4IV4 - 1GS C18 H17 F3 N2 O2 CC(C)Cn1c(....
26 5UFW - 86V C29 H31 N O4 C[C@H]1CCN....
27 2IOK ic50 = 1 nM IOK C26 H26 N2 O2 C[C@H](CCc....
28 3OSA - KN3 C19 H17 F3 N2 O2 CC(=CCn1c2....
29 5TN9 - 7EC C31 H32 Br N O6 S c1cc(ccc1C....
30 3UUC - 0D1 C14 H10 Cl2 O2 c1cc(ccc1C....
31 1GWR Kd = 250 nM ASN ALA LEU LEU ARG TYR LEU LEU ASP n/a n/a
32 4PP6 - LYS ILE LEU HIS ARG LEU LEU GLN ASP n/a n/a
33 2OUZ - C3D C28 H31 N O2 c1ccc(cc1)....
34 3OS9 - KN1 C17 H13 F3 N2 O2 C=CCn1c2c(....
35 1XPC ic50 = 1.7 nM AIT C27 H29 N O4 S C[C@H](COc....
36 2R6Y Ki = 0.32 nM LLC C27 H25 N O4 S c1cc(ccc1c....
37 4IU7 - 1GM C16 H13 F3 N2 O2 CCn1c(c2cc....
38 2POG Ki = 0.29 nM WST C18 H18 O3 c1cc(c2c(c....
39 5TNB - 7EB C28 H28 Br N O6 S CN(C)CCOc1....
40 1SJ0 ic50 = 0.8 nM E4D C27 H29 N O4 S c1cc(ccc1[....
41 5T92 ic50 = 16 nM 77W C25 H22 F N O3 C[C@]1(c2c....
42 5W9D - 9XY C25 H27 N O2 CC/C(=C(c1....
43 3DT3 - 369 C23 H18 O4 Cc1cc2cc(c....
44 5AAU ic50 = 13.8 uM XBR C20 H19 Cl N2 O2 c1ccc2c(c1....
45 5UFX - 86Y C29 H31 N O4 C[C@@H]1CC....
46 4IV2 - 1GR C18 H17 F3 N2 O2 CC(C)Cn1c2....
47 4IWC - 1GV C18 H16 O2 S Cc1cc(ccc1....
48 5FQP ic50 = 19 nM GQD C23 H27 N O3 C[C@@H]1Cc....
49 1YIN ic50 = 1.4 nM CM3 C29 H32 F N O4 C[C@@H]1c2....
50 4IVY - 1GT C18 H15 F3 N2 O2 C=CCCn1c2c....
51 2AYR Ki = 0.52 nM L4G C30 H31 N O5 S CS(=O)(=O)....
52 4IWF - 15Q C13 H9 Cl F N O3 c1cc(c(cc1....
53 5FQS ic50 = 44 nM J0W C23 H27 N O3 CC(C)CN1CC....
54 1QKT Kd = 0.92 nM EST C18 H24 O2 C[C@]12CC[....
55 5ACC ic50 = 0.676 nM KE9 C25 H25 F3 N2 O2 C[C@@H]1Cc....
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....
50% Homology Family (85)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 209 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 5W9C - OHT C26 H29 N O2 CC/C(=C(c1....
4 1XP6 ic50 = 0.4 nM AIU C28 H31 N O4 S C[C@@H]1CN....
5 5FQT ic50 = 160 nM 7QN C23 H27 N O3 Cc1c(ccc2c....
6 4IW6 - 1GU C18 H15 F3 N2 O2 C=CCCn1c(c....
7 5FQV ic50 = 610 nM VQI C23 H27 N O3 Cc1cc2c(cc....
8 4IW8 - KN3 C19 H17 F3 N2 O2 CC(=CCn1c2....
9 5FQR ic50 = 26 nM QHG C22 H25 N O3 CC(C)CN1CC....
10 2IOG ic50 = 8 nM IOG C33 H39 N3 O3 C[C@H](CCc....
11 1GWQ Kd = 76 nM LYS ILE LEU HIS ARG LEU LEU GLN ASP n/a n/a
12 4IVW - 1GJ C21 H15 F3 N2 O2 c1ccc(cc1)....
13 5U2B - 6WV C24 H29 N O C[C@]12CC[....
14 4IUI - 1GQ C18 H17 F3 N2 O2 CCCCn1c2c(....
15 1XQC ic50 = 63 nM AEJ C29 H33 N3 O c1ccc(cc1)....
16 1UOM ic50 = 19 nM PTI C28 H32 N2 O2 c1ccc(cc1)....
17 1XP1 ic50 = 0.5 nM AIH C28 H31 N O4 S C[C@H]1CN(....
18 2QXS - RAL C28 H27 N O4 S c1cc(ccc1c....
19 6CHZ - F3D C31 H36 N4 O2 CC/C(=C(/c....
20 2Q70 Ki = 8.3 nM DC8 C18 H16 F2 O3 c1cc(ccc1[....
21 2R6W Ki = 0.44 nM LLB C29 H29 N O4 S CC1CCN(CC1....
22 2QE4 Ki = 0.28 nM JJ3 C20 H22 O4 COCc1cc(cc....
23 5AK2 ic50 = 0.0039 uM 85Z C26 H19 F O5 Cc1cc(ccc1....
24 1XP9 ic50 = 1.3 nM AIJ C27 H29 N O4 S C[C@@H](CO....
25 4IV4 - 1GS C18 H17 F3 N2 O2 CC(C)Cn1c(....
26 5UFW - 86V C29 H31 N O4 C[C@H]1CCN....
27 2IOK ic50 = 1 nM IOK C26 H26 N2 O2 C[C@H](CCc....
28 3OSA - KN3 C19 H17 F3 N2 O2 CC(=CCn1c2....
29 5TN9 - 7EC C31 H32 Br N O6 S c1cc(ccc1C....
30 3UUC - 0D1 C14 H10 Cl2 O2 c1cc(ccc1C....
31 1GWR Kd = 250 nM ASN ALA LEU LEU ARG TYR LEU LEU ASP n/a n/a
32 4PP6 - LYS ILE LEU HIS ARG LEU LEU GLN ASP n/a n/a
33 2OUZ - C3D C28 H31 N O2 c1ccc(cc1)....
34 3OS9 - KN1 C17 H13 F3 N2 O2 C=CCn1c2c(....
35 1XPC ic50 = 1.7 nM AIT C27 H29 N O4 S C[C@H](COc....
36 2R6Y Ki = 0.32 nM LLC C27 H25 N O4 S c1cc(ccc1c....
37 4IU7 - 1GM C16 H13 F3 N2 O2 CCn1c(c2cc....
38 2POG Ki = 0.29 nM WST C18 H18 O3 c1cc(c2c(c....
39 5TNB - 7EB C28 H28 Br N O6 S CN(C)CCOc1....
40 1SJ0 ic50 = 0.8 nM E4D C27 H29 N O4 S c1cc(ccc1[....
41 5T92 ic50 = 16 nM 77W C25 H22 F N O3 C[C@]1(c2c....
42 5W9D - 9XY C25 H27 N O2 CC/C(=C(c1....
43 3DT3 - 369 C23 H18 O4 Cc1cc2cc(c....
44 5AAU ic50 = 13.8 uM XBR C20 H19 Cl N2 O2 c1ccc2c(c1....
45 5UFX - 86Y C29 H31 N O4 C[C@@H]1CC....
46 4IV2 - 1GR C18 H17 F3 N2 O2 CC(C)Cn1c2....
47 4IWC - 1GV C18 H16 O2 S Cc1cc(ccc1....
48 5FQP ic50 = 19 nM GQD C23 H27 N O3 C[C@@H]1Cc....
49 1YIN ic50 = 1.4 nM CM3 C29 H32 F N O4 C[C@@H]1c2....
50 4IVY - 1GT C18 H15 F3 N2 O2 C=CCCn1c2c....
51 2AYR Ki = 0.52 nM L4G C30 H31 N O5 S CS(=O)(=O)....
52 4IWF - 15Q C13 H9 Cl F N O3 c1cc(c(cc1....
53 5FQS ic50 = 44 nM J0W C23 H27 N O3 CC(C)CN1CC....
54 1QKT Kd = 0.92 nM EST C18 H24 O2 C[C@]12CC[....
55 5ACC ic50 = 0.676 nM KE9 C25 H25 F3 N2 O2 C[C@@H]1Cc....
56 1G5Y - REA C20 H28 O2 CC1=C(C(CC....
57 3PCU - LX8 C21 H24 O5 CC(=O)OC(C....
58 5MKJ - 4CU C21 H22 O4 CCCOc1ccc(....
59 1FBY Kd = 1.5 nM REA C20 H28 O2 CC1=C(C(CC....
60 4N5G ic50 = 14.5 uM K09 C23 H23 F N4 CC1=C(c2cc....
61 1HG4 - LPP C35 H69 O8 P CCCCCCCCCC....
62 1G2N - EPH C39 H68 N O8 P CCCC=CCC=C....
63 2PJL ic50 = 190 nM 047 C23 H28 N2 Cc1ccc(cc1....
64 2JJ3 Kd = 0.281 uM JJ3 C20 H22 O4 COCc1cc(cc....
65 2Z4B Ki = 0.44 nM DC8 C18 H16 F2 O3 c1cc(ccc1[....
66 5TOA - EST C18 H24 O2 C[C@]12CC[....
67 1QKM - GEN C15 H10 O5 c1cc(ccc1C....
68 2GIU ic50 = 1.5 nM FBR C17 H19 Br O2 CCCC[C@@]1....
69 1QKN - RAL C28 H27 N O4 S c1cc(ccc1c....
70 1U9E ic50 = 5.7 nM 397 C14 H10 O3 c1cc(ccc1c....
71 1U3Q ic50 = 3.5 nM 272 C13 H9 N O4 c1cc2c(cc1....
72 2I0G Ki = 0.19 nM I0G C18 H18 O3 c1cc(ccc1[....
73 1HJ1 - PMB C6 H5 Hg O3 S c1cc(ccc1S....
74 2FSZ - OHT C26 H29 N O2 CC/C(=C(c1....
75 2NV7 ic50 = 5 nM 555 C17 H13 N O2 c1ccc2c(c1....
76 3FS1 - MYR C14 H28 O2 CCCCCCCCCC....
77 2ZAS ic50 = 13.9 nM 1OH C15 H16 O CC(C)(c1cc....
78 2EWP ic50 = 0.079 uM TXF C27 H31 N O3 CN(C)CCOc1....
79 1S9P - DES C18 H20 O2 CC/C(=C(/C....
80 2E2R Kd = 5.5 nM 2OH C15 H16 O2 CC(C)(c1cc....
81 2P7Z Kd = 0.262 uM OHT C26 H29 N O2 CC/C(=C(c1....
82 2GPU - OHT C26 H29 N O2 CC/C(=C(c1....
83 2P7A Kd = 0.788 uM 43M C7 H7 Cl O Cc1cc(ccc1....
84 2P7G Kd = 0.297 uM 2OH C15 H16 O2 CC(C)(c1cc....
85 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: 87
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 0.68932 0.807018
3 LYS SER LEU LEU GLN GLN LEU LEU THR GLU 0.656566 0.958333
4 LYS THR LYS LEU LEU 0.602273 0.93617
5 ARG LEU GLN ARG ARG ARG GLU THR GLN VAL 0.561905 0.849057
6 LEU THR THR LYS LEU THR ASN THR ASN ILE 0.544554 0.938776
7 SER LEU LYS LEU MET THR THR VAL 0.54 0.882353
8 LEU LYS THR LYS LEU LEU 0.537634 0.93617
9 ACE GLN LEU VAL THR SER LEU 0.520833 0.895833
10 VAL THR THR ASP ILE GLN VAL LYS VAL 0.518519 0.978723
11 THR LYS ASN TYR LYS GLN THR SER VAL 0.508475 0.818182
12 LYS LEU LYS 0.5 0.829787
13 ASN SER THR LEU GLN 0.5 0.875
14 ILE LYS LEU GLU THR LYS LYS THR LYS LEU 0.5 0.938776
15 LYS GLN LYS 0.494118 0.765957
16 ACE VAL LYS GLU SER LEU VAL 0.485149 0.93617
17 PHE GLU ALA LYS LYS LEU VAL 0.483871 0.829787
18 LYS GLN THR SER VAL 0.483516 0.893617
19 ACE ASP LEU GLN THR SER ILE 0.480769 0.877551
20 LYS MET ASN THR GLN PHE THR ALA VAL 0.48 0.836364
21 GLU ALA THR GLN LEU MET ASN 0.477064 0.84
22 ASN LEU VAL PRO GLN VAL ALA THR VAL 0.47541 0.762712
23 LYS LEU THR PRO LEU CYS VAL THR LEU 0.475 0.75
24 LYS ALA VAL TYR ASN LEU ALA THR MET 0.472441 0.807018
25 ASN LEU LEU GLN LYS LYS 0.47 0.833333
26 SER GLN LEU LYS ASN ASN ALA LYS GLU ILE 0.46087 0.882353
27 LYS THR LYS 0.45977 0.87234
28 ARG GLU ASP GLN GLU THR ALA VAL 0.457143 0.891304
29 ASN LEU VAL PRW MET VAL ALA THR VAL 0.453782 0.846154
30 LYS VAL LYS 0.453488 0.808511
31 PHE ALA GLY LEU ARG GLN ALA VAL THR GLN 0.452174 0.830189
32 CYS THR GLU LEU LYS LEU ASN ASP TYR 0.451613 0.851852
33 LYS ASN LEU 0.449438 0.893617
34 ALA PRO ALA LEU ARG VAL VAL LYS 0.447619 0.735849
35 GLU LEU ALA ALA ILE GLY ILE LEU THR VAL 0.443478 0.914894
36 LYS CYS VAL VAL MET 0.438776 0.8
37 GLU LEU ALA GLY ILE GLY ILE LEU THR VAL 0.438596 0.895833
38 GLU ALA GLN THR ARG LEU 0.438596 0.846154
39 LYS LEU TYR GLN ASN PRO THR THR TYR ILE 0.43662 0.661765
40 SER LEU ALA ASN THR VAL ALA THR LEU 0.435185 0.854167
41 ALA THR LYS ILE ASP ASN LEU ASP 0.434783 0.938776
42 ARG ARG ARG GLU THR GLN VAL 0.433962 0.830189
43 TYR GLN SER LYS LEU 0.431193 0.849057
44 GLU LYS VAL HIS VAL GLN 0.431034 0.684211
45 ALA LEU GLY ILE GLY ILE LEU THR VAL 0.428571 0.875
46 LYS VAL LEU PHE LEU ASP GLY 0.426087 0.82
47 ALA ALA GLY ILE GLY ILE LEU THR VAL 0.425926 0.875
48 CYS THR GLU LEU LYS LEU SER ASP TYR 0.425197 0.851852
49 GLN PHE LYS ASP ASN VAL ILE LEU LEU 0.423077 0.826923
50 LYS PRO VAL LEU ARG THR ALA 0.421875 0.676923
51 GLU GLU TYR LEU GLN ALA PHE THR TYR 0.421875 0.759259
52 GLY ILE LEU GLU PHE VAL PHE THR LEU 0.421488 0.826923
53 LYS LYS LYS ALA 0.420455 0.765957
54 HIS GLU GLU LEU ALA LYS LEU 0.42 0.869565
55 ARG VAL ALA GLN LEU GLU GLN VAL TYR ILE 0.419847 0.694915
56 LYS ALA SER VAL GLY 0.418367 0.914894
57 ALA LEU ALA GLY ILE GLY ILE LEU THR VAL 0.418182 0.875
58 ALA ARG THR M3L GLN THR ALA ALA LYS ALA 0.418033 0.741935
59 ALA ASN GLY GLY ALA SER GLY GLN VAL LYS 0.418033 0.88
60 LYS VAL ILE THR PHE ILE ASP LEU 0.414634 0.92
61 THR ARG ARG GLU THR GLN LEU 0.414414 0.849057
62 SER LEU SER GLN SER LEU SER GLN SER 0.414141 0.893617
63 CYS LEU GLY GLY LEU LEU THR MET VAL 0.413793 0.882353
64 LEU ALA SER LEU GLU SER GLN SER 0.413462 0.914894
65 MET ABA LEU ARG MET THR ALA VAL MET 0.41129 0.741379
66 PHE LEU SER THR LYS 0.410714 0.88
67 ALA ARG THR LYS GLN THR ALA ARG LYS 0.410256 0.811321
68 SER LEU LEU LYS LYS LEU LEU ASP 0.41 0.9375
69 LYS LEU LEU PHE 0.41 0.755102
70 LYS ILE LEU HIS ARG LEU LEU GLN ASP 0.409449 0.655172
71 LYS SER ALA TPO THR THR VAL MET ASN PRO 0.409091 0.781818
72 GLU LEU PRO LEU VAL LYS ILE 0.408 0.666667
73 LYS ALA LEU TYR ASN PHE ALA THR MET 0.407407 0.779661
74 GLU ALA ALA GLY ILE GLY ILE LEU THR VAL 0.40678 0.895833
75 GLU LEU ALA GLY ILE GLY ILE ALA THR VAL 0.40678 0.895833
76 GLU GLN TYR LYS PHE TYR SER VAL 0.406504 0.785714
77 LYS ALA VAL PHE ASN PHE ALA THR MET 0.40625 0.821429
78 LEU ALA GLY ILE GLY ILE LEU THR VAL 0.405405 0.875
79 ARG ARG ARG TRP ARG ARG LEU THR VAL 0.403101 0.6875
80 LEU GLY GLY ALA LYS GLN ARG GLY ASP VAL 0.401709 0.740741
81 SER LEU TYR LEU THR VAL ALA THR LEU 0.401709 0.754717
82 ASN LEU VAL PRO THR VAL ALA THR VAL 0.401639 0.762712
83 MET CYS LEU ARG MET THR ALA VAL MET 0.401575 0.77193
84 ASN LEU VAL PRO MET VAL ALA THR VAL 0.4 0.714286
85 ASN LEU VAL PRO SER VAL ALA THR VAL 0.4 0.766667
86 LYS GLU LYS 0.4 0.765957
87 LYS SER HIS GLN GLU 0.4 0.689655
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2I0G; Ligand: I0G; Similar sites found with APoc: 321
This union binding pocket(no: 1) in the query (biounit: 2i0g.bio1) has 55 residues
No: Leader PDB Ligand Sequence Similarity
1 4F4S EFO None
2 1MID LAP None
3 1HBK MYR None
4 1UO5 PIH None
5 3RV5 DXC None
6 1XZ3 ICF None
7 5CHR 4NC None
8 4V1F BQ1 None
9 3KO0 TFP None
10 2HJ3 FAD None
11 2GNK ATP None
12 1ZEI CRS None
13 4WG0 CHD None
14 5NNT DPV None
15 2CB8 MYA None
16 5N8V KZZ None
17 5K53 STE 0.77821
18 4DE3 DN8 1.16732
19 2PX6 DH9 1.16732
20 6D28 NEC 1.16732
21 4WX0 HXD 1.16732
22 5V4R MGT 1.23457
23 5M37 9SZ 1.30435
24 5M36 9SZ 1.31004
25 3K0T BGC 1.3986
26 3X01 AMP 1.55642
27 3BY9 SIN 1.55642
28 3W54 RNB 1.55642
29 5F5N 5VD 1.55642
30 4UCC ZKW 1.71674
31 2F7A BEZ 1.72414
32 2F2G HMH 1.80995
33 2Q4X HMH 1.80995
34 5Y02 HBX 1.86916
35 4RYV ZEA 1.93548
36 4QO5 NAG 1.94553
37 2CIX CEJ 1.94553
38 1XMY ROL 1.94553
39 5EEH P9P 1.94553
40 5B25 4QJ 1.94553
41 1TMX HGX 1.94553
42 4O4Z N2O 1.94805
43 1RL4 BL5 2.12766
44 5UC9 MYR 2.21239
45 3MG9 GHP 3MY 3FG GHP GHP OMY 3FG 2.33463
46 5HCN DAO 2.33463
47 3CV2 COA 2.33463
48 3UST FAD 2.33463
49 6AP8 BNY 2.33463
50 1UBY DMA 2.33463
51 3GL0 HXX 2.33463
52 3P0K FAD 2.33463
53 5B4B LP5 2.41935
54 5MWE TCE 2.46914
55 2GBB CIT 2.5641
56 1N8V BDD 2.67857
57 4RC8 STE 2.7027
58 5AZC PGT 2.72374
59 2Q8G AZX 2.72374
60 3KC1 2T6 2.72374
61 3EWK FAD 3.0837
62 2GWH PCI 3.11284
63 5W7B MYR 3.11284
64 2BIF BOG 3.11284
65 4V3I ASP LEU THR ARG PRO 3.11284
66 3KVY URA 3.11284
67 2UW1 GVM 3.11284
68 4EIL FOL 3.11284
69 4Q86 AMP 3.11284
70 3QP6 HL6 3.11284
71 5X13 HC4 3.19149
72 5TVI MYR 3.26087
73 1R6N 434 3.31754
74 3LLI FAD 3.44828
75 5LX9 OLB 3.50195
76 1ZPD CIT 3.50195
77 3QCP FAD 3.50195
78 1FX8 BOG 3.50195
79 6H8S FSZ 3.50195
80 6CB2 OLC 3.50195
81 2WPX ACO 3.50195
82 2OCI TYC 3.54331
83 4K7O EKZ 3.57143
84 2VPY PCI 3.58974
85 2BYC FMN 3.64964
86 3TDC 0EU 3.67454
87 3TL1 JRO 3.77358
88 3JQM GTP 3.82166
89 6DIO CIT 3.89105
90 5OKL PAM 3.89105
91 2JHP GUN 3.89105
92 5K52 OCD 3.89105
93 3Q2H QHF 3.89105
94 3JRX S1A 3.91823
95 3WBG 2AN 3.92157
96 3AQT RCO 4.08163
97 1Q7E MET 4.28016
98 4IA6 EIC 4.28016
99 3LXI CAM 4.28016
100 6BR9 PGV 4.28016
101 6BR9 6OU 4.28016
102 3RMK BML 4.28016
103 5UV1 0FV 4.28016
104 2OEM 1AE 4.28016
105 5V3Y 5V8 4.28016
106 4BNU 9KQ 4.28016
107 3JRS A8S 4.32692
108 3N7S 3N7 4.34783
109 5HZ9 5M8 4.44444
110 3KDJ A8S 4.45545
111 4OGQ 7PH 4.46927
112 4OGQ UMQ 4.46927
113 4OGQ SQD 4.46927
114 4OGQ 1O2 4.46927
115 4OGQ 2WD 4.46927
116 4RJD TFP 4.54545
117 3P9T TCL 4.56621
118 4IBF 1D5 4.65116
119 6BR8 6OU 4.66926
120 4LH7 NMN 4.66926
121 6BR8 PGV 4.66926
122 3ETG GTP 4.66926
123 3WQM B29 4.66926
124 4HBM 0Y7 5
125 3W5N RAM 5.05837
126 5EE7 5MV 5.05837
127 5NM7 GLY 5.05837
128 2D09 FLV 5.05837
129 3OTH CLJ 5.05837
130 4RHP PEF 5.10638
131 3GUZ PAF 5.11364
132 5UGW GSH 5.14286
133 3KP6 SAL 5.29801
134 1YC4 43P 5.30303
135 4NTO 1PW 5.31401
136 3O01 DXC 5.44747
137 6B21 C9V 5.44747
138 5OCA 9QZ 5.55556
139 1TIQ COA 5.55556
140 5C1M OLC 5.6
141 5C1M CLR 5.6
142 5C1M 4VO 5.6
143 1OQC FAD 5.6
144 5LWY OLB 5.60748
145 3NMV PYV 5.61798
146 2PEH LYS ARG LYS SER ARG TRP ASP GLU THR PRO 5.71429
147 4WT2 3UD 5.71429
148 4OGN 2U5 5.71429
149 1ZED PNP 5.83658
150 5CX6 CDP 5.83658
151 3B99 U51 5.83658
152 2O1V ADP 5.83658
153 4DXJ 0M9 5.83658
154 3TKY N7I 5.83658
155 5L2R MLA 5.83658
156 5B0I BOG 5.83658
157 4JZX 476 5.83658
158 4K10 NI9 5.83658
159 4NB5 2JT 5.84795
160 2WOR 2AN 6
161 5C9J DAO 6.06061
162 3G4Q MCH 6.16438
163 1YKD CMP 6.22568
164 6C1R EFD 6.22568
165 5OSW DIU 6.22568
166 5OSW AE4 6.22568
167 3G58 988 6.22568
168 4OAS 2SW 6.25
169 3IX9 MTX 6.31579
170 4WQ2 3SU 6.35838
171 5N18 8HZ 6.42202
172 5XNA SHV 6.52174
173 1ID0 ANP 6.57895
174 3B9Z CO2 6.61479
175 5UC4 83S 6.81818
176 3B6C SDN 7.00389
177 2HZL PYR 7.00389
178 1RV1 IMZ 7.05882
179 5FH7 5XL 7.25806
180 4DOO DAO 7.31707
181 2BHW NEX 7.32759
182 5MOB A8S 7.32759
183 2HHP FLC 7.393
184 3SP6 IL2 7.393
185 1I0B PEL 7.393
186 3HP9 CF1 7.393
187 2NPA MMB 7.393
188 1S8G DAO 7.43802
189 2D5X L35 7.53425
190 1Y75 NAG 7.62712
191 4DS8 A8S 7.6555
192 3ET3 ET1 7.7821
193 1TV5 N8E 7.7821
194 3RLF MAL 7.7821
195 4HEE 14R 7.7821
196 2VL8 UDP 7.7821
197 4DR9 BB2 7.8125
198 4JX1 CAH 7.9646
199 4JX1 CAM 7.9646
200 3OGN 3OG 8.06452
201 3G5K BB2 8.19672
202 4WGF HX2 8.29268
203 3OJI PYV 8.46561
204 5KOR GDP 8.56031
205 5JO1 6LM 8.64865
206 1XVB 3BR 8.94942
207 4EJ1 FOL 8.95522
208 4ZGM 32M 9.01639
209 4I67 G G G RPC 9.1954
210 6FS0 E4W 9.30233
211 1NF8 BOG 9.33852
212 1JR8 FAD 9.40171
213 1JGS SAL 9.42029
214 1SBR VIB 9.5
215 5WS9 ATP 9.72763
216 5JWC 4W0 9.72763
217 5IM3 DTP 10.1167
218 2BCG GER 10.1942
219 4LWU 20U 10.5882
220 1NQ7 HIS LYS ILE LEU HIS ARG LEU LEU GLN GLU 10.6557
221 4BTB PRO PRO PRO PRO PRO PRO PRO PRO PRO 10.8787
222 5OLK DTP 10.8949
223 5W6Y TRP 10.8949
224 4XCP PLM 11.1765
225 1X0P FAD 11.1888
226 5KOD IAC 11.284
227 1T0S BML 11.6279
228 3KRO PPV 11.6732
229 3PMD 11A 11.7647
230 2O4J VD4 12.0623
231 4OIC A8S 12.0773
232 4MRP GSH 12.8405
233 1DB1 VDX 12.8405
234 2VWA PTY 12.8713
235 1DTL BEP 13.6646
236 5N26 73M 14.8352
237 4EKQ NPO 14.9733
238 3IA4 MTX 15.4321
239 3MBG FAD 15.8273
240 4P3H 25G 16.0622
241 1NU4 MLA 16.4948
242 3NJQ NJQ 16.5803
243 2RH1 CLR 16.7315
244 2XN3 ID8 17.5
245 3O55 FAD 17.6
246 1NRL SRL 19.0661
247 5APK 76E 21.4008
248 4WPF 3SN 21.4008
249 5NI5 8YB 21.4008
250 5NTW 98N 21.4008
251 6ESN BWE 21.4008
252 2BP1 FLC 21.7899
253 3JZB 4HY 22.5681
254 4Q0A GLY HIS LYS ILE LEU HIS ARG LEU LEU GLN 22.9572
255 5E7V M7E 22.9572
256 4Q0A 4OA 22.9572
257 5LGA 6VH 22.9572
258 5NTP 98E 23.1092
259 1N46 PFA 23.7354
260 5IXK 6EW 24.1228
261 2Y69 CHD 27.1429
262 1N83 CLR 28.0156
263 4S15 4D8 28.125
264 3RY9 1CA 32.8
265 4E2J MOF 32.8
266 3GN8 DEX 32.9317
267 5UFS 1TA 33.0645
268 1M2Z DEX 33.0739
269 1NHZ 486 33.0739
270 5G5W R8C 33.0739
271 1M2Z BOG 33.0739
272 5TWO 7MV 33.3333
273 4LSJ LSJ 33.463
274 3V49 PK0 33.8521
275 2AX9 BHM 33.9844
276 2R40 EPH 36.1217
277 2R40 20E 36.1217
278 6FX0 E9T 36.1868
279 2LBD REA 36.1868
280 3L0E G58 36.3636
281 5MWY YNU 36.5759
282 1XAP TTB 36.5759
283 3KMZ EQO 36.5759
284 5L7G 6QE 36.965
285 4UDB CV7 36.965
286 5L7G LYS SER LEU LEU GLN GLN LEU LEU THR GLU 36.965
287 5K13 6Q7 38.2114
288 5UC1 486 38.2883
289 4OAR 2S0 38.5214
290 1SR7 MOF 38.5214
291 3KFC 61X 38.7352
292 1YUC EPH 38.8235
293 1FCZ 156 39.5745
294 1ZDU P3A 40.4082
295 1RDT L79 40.9091
296 3FAL REA 40.9091
297 3FAL LO2 40.9091
298 1RDT 570 40.9091
299 5W97 CHD 41.3043
300 5Z84 CHD 41.3043
301 5ZCO CHD 41.3043
302 2DYR PGV 41.3043
303 5ZCO PEK 41.3043
304 6A5Y 9CR 41.5966
305 1FM9 9CR 41.5966
306 6A5Y 9R0 41.5966
307 2Q1H AS4 41.6
308 6AD9 KK4 41.6667
309 1DKF OLA 42.4893
310 1DKF BMS 42.4893
311 4POJ 2VP 42.8571
312 4M8E 29V 42.8571
313 4P6W MOF 43.254
314 1PZL MYR 43.8819
315 4P6X HCY 43.9216
316 1YOK P6L 45.7031
317 4QJR PIZ 46.1224
318 1YMT DR9 46.748
319 1ZDT PEF 46.888
320 5UNJ RJW 47.3469
321 1YP0 PEF 48.5356
Pocket No.: 2; Query (leader) PDB : 2I0G; Ligand: I0G; Similar sites found with APoc: 57
This union binding pocket(no: 2) in the query (biounit: 2i0g.bio1) has 49 residues
No: Leader PDB Ligand Sequence Similarity
1 5XJ7 87O None
2 1L0I PSR None
3 1UO4 PIH None
4 2P7Q GG6 None
5 4DDY DN6 1.16732
6 5X80 SAL 1.25
7 5EXA 5SO 1.30435
8 3HYW DCQ 1.55642
9 5YZC 95C 1.55642
10 1I7M PUT 1.94553
11 6CGN DA 1.94553
12 4ZWP M44 2.33463
13 1XX4 BAM 2.72374
14 6CIB ADP 2.72374
15 3H78 BE2 2.72374
16 2YOO K2B 3.11284
17 5D9X GSH 3.47826
18 4L77 CNL 3.50195
19 4QGE 35O 3.50195
20 1A05 IPM 3.50195
21 3V1S 0LH 3.89105
22 3RET PYR 3.9604
23 3RET SAL 3.9604
24 1Q3A NGH 4.24242
25 4E70 N7I 4.28016
26 6CS9 PIO 4.87805
27 5EY0 GTP 5.05837
28 5ZKC 3C0 5.05837
29 4URN NOV 5.33333
30 3I6B KDO 5.55556
31 2JAP J01 5.66802
32 3SHZ 5CO 5.83658
33 4WUJ FMN 6.12245
34 5MTE BB2 6.56934
35 3GFZ FMN 6.61479
36 1GVE CIT 6.61479
37 2OZ5 7XY 6.61479
38 1TUK PGM 7.46269
39 2WG9 OCA 7.69231
40 2P4Y C03 7.7821
41 3T03 3T0 7.7821
42 1BC5 ACE ASN TRP GLU THR PHE 7.7821
43 4RQL SNE 7.7821
44 4G86 BNT 8.56031
45 3EYK EYK 8.56031
46 3ZQE DXC 9.33852
47 4OR7 25U 9.69697
48 1J78 OLA 11.284
49 1BRW URA 11.284
50 5TVF PUT 11.7647
51 3VRV YSD 12.0623
52 3BJC WAN 12.4514
53 2RH1 CAU 16.7315
54 1OW4 2AN 17.8295
55 3KPE TM3 17.9487
56 4B1V LAB 21.875
57 3GYT DL4 24.1803
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