Receptor
PDB id Resolution Class Description Source Keywords
4IVW 2.06 Å NON-ENZYME: TRANSCRIPT_TRANSLATE CRYSTAL STRUCTURE OF THE ESTROGEN RECEPTOR ALPHA LIGAND-BIND IN COMPLEX WITH CONSTRAINED WAY-DERIVATIVE, 6B HOMO SAPIENS NUCLEAR HORMONE RECEPTOR TRANSCRIPTION FACTOR LIGAND-BINDINUCLEUS TRANSCRIPTION
Ref.: LIGAND BINDING DYNAMICS REWIRE CELLULAR SIGNALING V ESTROGEN RECEPTOR-ALPHA NAT.CHEM.BIOL. V. 9 326 2013
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
HIS LYS ILE LEU HIS ARG LEU LEU GLN ASP C:687;
D:688;
Valid;
Valid;
none;
none;
submit data
1215.54 n/a O=C(N...
1GJ A:601;
B:601;
Valid;
Valid;
none;
none;
submit data
384.351 C21 H15 F3 N2 O2 c1ccc...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2QE4 2.4 Å NON-ENZYME: TRANSCRIPT_TRANSLATE ESTROGEN RECEPTOR ALPHA LIGAND-BINDING DOMAIN IN COMPLEX WITH A BENZOPYRAN AGONIST HOMO SAPIENS NUCLEAR RECEPTOR LIGAND-BINDING DOMAIN ALTERNATIVE SPLICING DNA-BINDING LIPID-BINDING METAL-BINDING NUCLEAR PROTEIN PHOSPHORYLATION POLYMORPHISM STEROID- BINDING TRANSCRIPTION TRANSCRIPTION REGULATION ZINC ZINC-FINGER
Ref.: BENZOPYRANS AS SELECTIVE ESTROGEN RECEPTOR BETA AGONISTS (SERBAS). PART 4: FUNCTIONALIZATION OF THE BENZOPYRAN A-RING. BIOORG.MED.CHEM.LETT. V. 17 5082 2007
Members (55)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 291 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....
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: HIS LYS ILE LEU HIS ARG LEU LEU GLN ASP; Similar ligands found: 98
No: Ligand ECFP6 Tc MDL keys Tc
1 HIS LYS ILE LEU HIS ARG LEU LEU GLN ASP 1 1
2 HIS LYS ILE LEU HIS ARG LEU LEU GLN GLU 0.828125 0.965517
3 GLY HIS LYS ILE LEU HIS ARG LEU LEU GLN 0.726562 0.949153
4 LYS ILE LEU HIS ARG LEU LEU GLN ASP 0.692913 0.892857
5 LYS ILE LEU HIS ARG LEU LEU GLN ASP SER 0.692857 0.887097
6 ALA ILE LEU HIS ARG LEU LEU GLN 0.671875 0.964286
7 ARG ILE ILE PRO ARG HIS LEU GLN LEU 0.58 0.833333
8 ALA LYS ARG HIS ARG MLY VAL LEU ARG ASP 0.569444 0.828125
9 ILE LEU ALA LYS PHE LEU HIS ARG LEU 0.561644 0.964912
10 ALA LYS ARG HIS ARG MLZ VAL LEU ARG ASP 0.556338 0.868852
11 HIS LYS LEU VAL GLN LEU LEU THR THR THR 0.555556 0.765625
12 ILE LEU GLY LYS PHE LEU HIS ARG LEU 0.554795 0.933333
13 ALA LYS ARG HIS ARG LYS VAL LEU ARG ASP 0.542857 0.946429
14 SER HIS LYS ILE ASP ASN LEU ASP 0.538462 0.78125
15 ILE LEU MET GLU HIS ILE HIS LYS LEU 0.535211 0.822581
16 ARG HIS LYS ALY LEU MET PHE LYS 0.523179 0.870968
17 ARG ARG LYS TRP ARG ARG TRP HIS LEU 0.517007 0.870968
18 ILE ARG LYS ILE LEU PHE LEU ASP GLY ILE 0.513158 0.774194
19 SER GLU LEU GLU ILE LYS ARG TYR 0.510345 0.731343
20 ARG ARG LYS TRP CIR ARG TRP HIS LEU 0.503311 0.857143
21 ILE GLU GLU ALA LEU GLN ILE ILE HIS SER 0.5 0.786885
22 ARG ARG LEU LEU ARG GLY HIS ASN GLN TYR 0.5 0.80597
23 SER ARG LYS ILE ASP ASN LEU ASP 0.5 0.75
24 ALA LEU PRO HIS ALA ILE LEU ARG LEU 0.496815 0.830769
25 THR SER ARG HIS LYS ALY LEU MET ALA 0.496732 0.757143
26 TYR HIS SEP VAL VAL ARG TYR ALA 0.493506 0.702703
27 ALA ARG LYS ILE ASP ASN LEU ASP 0.492857 0.786885
28 ALA LYS PHE ARG HIS ASP 0.489362 0.866667
29 HIS ILE PHE SER 0.484375 0.754386
30 ALA HIS ALA LYS ALA 0.484127 0.821429
31 ARG HIS ARG MLY VAL LEU ARG ASP ASN 0.480263 0.794118
32 ILE LEU ALA LYS PHE LEU HIS GLU LEU 0.47651 0.864407
33 PHE SER GLN HIS LYS THR SER TPO ILE 0.475309 0.708333
34 HIS ILE ALA ALA 0.465517 0.75
35 ASN ARG LEU ILE LEU THR GLY 0.465116 0.775862
36 GLU LEU LYS ARG LYS MET ILE TYR MET 0.464516 0.731343
37 GLU LYS VAL HIS VAL GLN 0.463768 0.827586
38 ARG ARG LEU ILE PHE NH2 0.462687 0.775862
39 ARG ARG ARG TRP HIS ARG TRP ARG LEU 0.462585 0.854839
40 LYS ARG TRP ILE ILE LEU GLY LEU ASN LYS 0.461078 0.888889
41 ILE LEU ALA LYS PHE LEU HIS THR LEU 0.457516 0.78125
42 TYR GLU LEU ASP GLU LYS PHE ASP ARG LEU 0.457516 0.742424
43 GLU LEU ASN ARG LYS MET ILE TYR MET 0.45679 0.724638
44 LYS GLY GLY ALA ALY ARG HIS ARG LYS ILE 0.455128 0.866667
45 ARG HIS ARG MLZ VAL LEU ARG ASP ASN TYR 0.45509 0.785714
46 LYS GLY GLY ALA ALY ARG HIS ARG LYS VAL 0.454545 0.881356
47 HIS HIS ALA SER PRO ARG LYS 0.45283 0.75
48 ARG HIS ARG MLY VAL LEU ARG ASP TYR 0.450617 0.763889
49 LYS GLY GLY ALA ALY ARG HIS ARG 0.448052 0.83871
50 ALA ARG THR ALY GLN THR ALA 0.447761 0.661538
51 GLU ARG GLU SEP GLU PHE ASP ILE GLU ASP 0.446541 0.657143
52 PRO ALA ALA LYS ARG VAL LYS LEU ASP 0.44 0.767857
53 LYS ARG TRP ILE ILE MET GLY LEU ASN LYS 0.4375 0.835821
54 ALA ARG THR M3L GLN THR ALA 0.437037 0.625
55 ALA ARG THR M3L GLN THR ALA 2MR LYS 0.437037 0.625
56 ARG PRO LYS ARG ILE ALA 0.435374 0.742424
57 ASP ALA GLU PHE ARG HIS ASP SER 0.434211 0.85
58 ARG ARG ILE TYR ASP LEU ILE GLU LEU 0.432258 0.738462
59 ALA ARG THR MLY GLN THR ALA 0.430657 0.642857
60 ALA ARG THR MLY GLN THR ALA ARG LYS TYR 0.430657 0.642857
61 TYR PRO LYS ARG ILE ALA 0.429487 0.728571
62 ACE ARG HIS LYS ALY MCM 0.427673 0.684211
63 SER GLU ILE GLU PHE ALA ARG LEU 0.427632 0.71875
64 LYS SER HIS GLN GLU 0.427536 0.714286
65 GLU VAL ALA PRO PRO GLU TYR HIS ARG LYS 0.427027 0.75
66 ARG HIS LYS FDL 0.426752 0.693333
67 ALA ARG THR LYS GLN THR ALA ARG LYS 0.425532 0.68254
68 GLU LEU PRO PRO VAL LYS ILE HIS CYS 0.422857 0.746269
69 HIS SER LYS LYS LYS CYS ASP GLU LEU 0.422819 0.753846
70 LYS ARG ARG ARG HIS PRO SER 0.422078 0.720588
71 LYS ARG ARG ARG HIS PRO SER GLY 0.420382 0.714286
72 ASN LEU LEU GLN LYS LYS 0.418605 0.689655
73 GLU ASP GLU ASP PHE GLU ILE LEU SER LEU 0.418301 0.615385
74 SER SER THR ARG GLY ILE SER GLN LEU TRP 0.415205 0.779412
75 ILE GLN GLN SER ILE GLU ARG ILE 0.414286 0.698413
76 ALA GLN ASP ILE TYR ARG ALA SER TYR 0.41358 0.681159
77 SER HIS PRO ARG PRO ILE ARG VAL 0.41358 0.760563
78 ALA ALA LEU THR ARG ALA 0.413534 0.677419
79 3BY PRO LYS ARG ILE ALA 0.411765 0.714286
80 PRO ALA THR ILE MET MET GLN ARG GLY ASN 0.411348 0.656716
81 ILE LEU LYS GLU PRO VAL HIS GLY VAL 0.410714 0.769231
82 ASP ALA GLU PHE ARG HIS ASP 0.409722 0.716667
83 GLU LEU LYS TPO GLU ARG TYR 0.408805 0.657534
84 ARG LEU GLN ARG ARG ARG GLU THR GLN VAL 0.408451 0.6875
85 ALA LYS ALA ILE ALA 0.408 0.660714
86 SER HIS MET ALA GLU ILE 0.40458 0.666667
87 ASP LEU LYS ILE ASP ASN LEU ASP 0.404255 0.672131
88 ASN ARG LEU LEU LEU THR GLY 0.403101 0.709677
89 ALA PRO ALA LEU ARG VAL VAL LYS 0.402985 0.758621
90 GLY LYS ILE SER LYS HIS TRP THR GLY ILE 0.402299 0.735294
91 SER LEU LEU LYS LYS LEU LEU LEU ALA 0.401639 0.612903
92 SER LEU LYS ILE ASP ASN GLU ASP 0.401361 0.640625
93 SER SER ILE GLU PHE ALA ARG LEU 0.401274 0.707692
94 ALA ARG LYS LEU ASP 0.4 0.762712
95 ALA LEU LYS ILE ASP ASN LEU ASP 0.4 0.672131
96 GLY ARG PHE GLN VAL THR 0.4 0.709677
97 PTR LEU ARG VAL ALA 0.4 0.642857
98 TYR LEU LYS GLU PRO VAL HIS GLY VAL 0.4 0.714286
Ligand no: 2; Ligand: 1GJ; Similar ligands found: 6
No: Ligand ECFP6 Tc MDL keys Tc
1 1GJ 1 1
2 1GM 0.666667 0.961538
3 1GS 0.631579 0.925926
4 7EF 0.628205 0.877193
5 1GU 0.607595 0.925926
6 KN0 0.53012 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2QE4; Ligand: JJ3; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 2qe4.bio1) has 55 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 2QE4; Ligand: JJ3; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 2qe4.bio1) has 60 residues
No: Leader PDB Ligand Sequence Similarity
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