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Receptor
PDB id Resolution Class Description Source Keywords
1XPC 1.6 Å NON-ENZYME: TRANSCRIPT_TRANSLATE HUMAN ESTROGEN RECEPTOR ALPHA LIGAND-BINDING DOMAIN IN COMPL COMPOUND 19 HOMO SAPIENS NUCLEAR RECEPTOR TRANSCRIPTION FACTOR ER-ALPHA ANTAGONISTHORMONE-GROWTH FACTOR RECEPTOR COMPLEX
Ref.: ESTROGEN RECEPTOR LIGANDS. PART 9: DIHYDROBENZOXATH SERAMS WITH ALKYL SUBSTITUTED PYRROLIDINE SIDE CHAI LINKERS. BIOORG.MED.CHEM.LETT. V. 15 107 2005
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
AIT A:600;
Valid;
none;
ic50 = 1.7 nM
463.588 C27 H29 N O4 S C[C@H...
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: AIT; Similar ligands found: 5
No: Ligand ECFP6 Tc MDL keys Tc
1 AIJ 1 1
2 AIT 1 1
3 E4D 0.641304 0.844828
4 AIH 0.6 0.915254
5 AIU 0.6 0.915254
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: 360
This union binding pocket(no: 1) in the query (biounit: 2qe4.bio1) has 55 residues
No: Leader PDB Ligand Sequence Similarity
1 4F4S EFO None
2 5TVI MYR None
3 5NNT DPV None
4 1ZEI CRS None
5 1DTL BEP None
6 3RET SAL None
7 3RET PYR None
8 5V4R MGT None
9 4EKQ NPO None
10 6D28 NEC None
11 4RHP PEF None
12 2F2G HMH None
13 3ZQE DXC None
14 1UVC STE None
15 3S0E EOL None
16 2RKN LP3 None
17 2CIX CEJ 0.806452
18 5KO1 6UY 1.20968
19 1FX8 BOG 1.6129
20 3V1S 0LH 1.6129
21 1NE7 AGP 1.6129
22 3O01 DXC 2.01613
23 4IA6 EIC 2.01613
24 3X01 AMP 2.01613
25 2UW1 GVM 2.01613
26 5EEH P9P 2.01613
27 3NFZ 3NF 2.01613
28 1OKC CXT 2.01613
29 4RKK GLC GLC GLC GLC GLC GLC 2.01613
30 5CKS GAL 2.01613
31 5M37 9SZ 2.17391
32 5X5M 7YU 2.31481
33 4IBF 1D5 2.32558
34 3MG9 GHP 3MY 3FG GHP GHP OMY 3FG 2.41935
35 6CB2 OLC 2.41935
36 1ZPD CIT 2.41935
37 1J78 OLA 2.41935
38 1GVE CIT 2.41935
39 3QCP FAD 2.41935
40 5KOR GDP 2.41935
41 1Q7E MET 2.41935
42 4I90 CHT 2.41935
43 5F5N 5VD 2.41935
44 2GEK GDP 2.41935
45 2HZL PYR 2.46575
46 3KXC PLM 2.53165
47 2GBB CIT 2.5641
48 1RL4 BL5 2.65957
49 4RC8 STE 2.7027
50 5AZC PGT 2.82258
51 5LX9 OLB 2.82258
52 3B9Z CO2 2.82258
53 1AUA BOG 2.82258
54 4G86 BNT 2.82258
55 5K53 STE 2.82258
56 2WH8 II2 2.82258
57 1BC5 ACE ASN TRP GLU THR PHE 2.82258
58 4QEK GLC 2.82258
59 4NB5 2JT 2.92398
60 3KO0 TFP 2.9703
61 2WOR 2AN 3
62 3IA4 MTX 3.08642
63 2BP1 FLC 3.22581
64 4DXJ 0M9 3.22581
65 6BMS POV 3.22581
66 1LOX RS7 3.22581
67 3KC1 2T6 3.22581
68 2JAP J01 3.23887
69 1HBK MYR 3.37079
70 3NMV PYV 3.37079
71 4XUB 43D 3.4188
72 1JR8 FAD 3.4188
73 3EFS ATP 3.43348
74 1XZ3 ICF 3.44828
75 5MOB A8S 3.44828
76 4WQ2 3SU 3.46821
77 5M36 9SZ 3.49345
78 5B0I BOG 3.49854
79 1SBR VIB 3.5
80 5IM3 DTP 3.62903
81 3HP9 CF1 3.62903
82 4MRP GSH 3.62903
83 4XNV BUR 3.62903
84 2E9L PLM 3.62903
85 5CKW ANP 3.62903
86 6BMM OLB 3.62903
87 3R9C ECL 3.62903
88 1TMX HGX 3.62903
89 4QDF 30Q 3.62903
90 5UC4 83S 3.63636
91 4OR7 25U 3.63636
92 3AQT RCO 3.67347
93 6BR8 6OU 4.03226
94 6CGN DA 4.03226
95 4RW3 SHV 4.03226
96 3LLI FAD 4.03226
97 2FDW D3G 4.03226
98 6BR8 PGV 4.03226
99 6C1R EFD 4.03226
100 5OLK DTP 4.03226
101 4F97 GDP 4.03226
102 5ZKC 3C0 4.03226
103 3EE4 MYR 4.03226
104 3NJQ NJQ 4.14508
105 2FP2 TSA 4.21687
106 3OJI PYV 4.2328
107 5YZC 95C 4.25532
108 3ZLM ANP 4.25532
109 3B6C SDN 4.2735
110 1NF8 BOG 4.34783
111 4OGQ SQD 4.375
112 4OGQ 2WD 4.375
113 4OGQ 7PH 4.375
114 4OGQ UMQ 4.375
115 3TL1 JRO 4.40252
116 5KOD IAC 4.43548
117 1YKD CMP 4.43548
118 2V95 HCY 4.43548
119 3KAL HGS 4.43548
120 2OHV NHL 4.43548
121 2D7I UDP 4.43548
122 4AQL TXC 4.43548
123 2WG9 OCA 4.61538
124 3T50 FMN 4.6875
125 3G4Q MCH 4.79452
126 1OQC FAD 4.8
127 1YC4 43P 4.83871
128 3GL0 HXX 4.83871
129 4KCF AKM 4.83871
130 5N26 CPT 4.94506
131 5W7B MYR 4.96454
132 4M4Q 21A 4.97925
133 1DQE BOM 5.10949
134 3W5N RAM 5.24194
135 6DIO CIT 5.24194
136 5HCN DAO 5.24194
137 3ETG GTP 5.24194
138 4BNU 9KQ 5.24194
139 5OM2 DXT 5.24194
140 5OSW DIU 5.24194
141 4OKD GLC GLC GLC 5.24194
142 1SO2 666 5.24194
143 3ETG GWD 5.24194
144 6B5Q PPI CZS 2KY MLY 1XY 5.33333
145 4DS8 A8S 5.64516
146 4OB6 S2T 5.64516
147 5JO1 6LM 5.64516
148 1XM4 PIL 5.64516
149 1T9D 1MM 5.64516
150 3BJC WAN 5.64516
151 1XMY ROL 5.64516
152 6CIB ADP 5.64516
153 1XMU ROF 5.64516
154 1S8G DAO 5.78512
155 4V1F BQ1 5.81395
156 4WGF HX2 5.85366
157 4BTB PRO PRO PRO PRO PRO PRO PRO PRO PRO 5.85774
158 5YEE LAB 5.88235
159 5ZBL AMP 5.91133
160 1ID0 ANP 5.92105
161 1Y75 NAG 5.9322
162 3ZIA ADP 6.04839
163 4UMJ BFQ 6.04839
164 5B4B LP5 6.04839
165 5A4W QCT 6.13208
166 3N7S 3N7 6.25
167 4OIC A8S 6.28019
168 5UGW GSH 6.28571
169 6BJO DUY 6.4
170 2QJY UQ2 6.41711
171 4UCC ZKW 6.43777
172 3RMK BML 6.45161
173 4RYV ZEA 6.45161
174 5BQS 4VN 6.45161
175 2O1V ADP 6.45161
176 2WPX ACO 6.45161
177 1W2D ADP 6.45161
178 4EIL FOL 6.45161
179 2BHW NEX 6.46552
180 1M48 FRG 6.76692
181 2BCG GER 6.79612
182 3IX9 MTX 6.84211
183 2D5X L35 6.84932
184 6B21 C9V 6.85484
185 4ZWP M44 6.85484
186 3BRE C2E 6.85484
187 5VRH OLB 6.85484
188 4NKW PLO 6.85484
189 1X0P FAD 6.99301
190 3TDC 0EU 7.25806
191 3OGN 3OG 7.25806
192 2D09 FLV 7.25806
193 5B25 4QJ 7.25806
194 5ZZA LAB 7.43802
195 2EV1 OLA 7.65766
196 2OEM 1AE 7.66129
197 1TV5 N8E 7.66129
198 3JRS A8S 7.69231
199 1OW4 2AN 7.75194
200 5XK9 GST 7.75862
201 4R38 RBF 7.85714
202 5C1M OLC 8
203 5C1M CLR 8
204 5C1M 4VO 8
205 2GNK ATP 8.03571
206 1N8V BDD 8.03571
207 2RH1 CLR 8.06452
208 1ZED PNP 8.06452
209 2RH1 CAU 8.06452
210 2HHP FLC 8.46774
211 2V7Q ADP 8.46774
212 3PMD 11A 8.49673
213 2PRG BRL 8.87097
214 1I0B PEL 8.87097
215 2HFP NSI 8.87097
216 3G9E RO7 8.87097
217 5XJN 88L 8.87097
218 3FUR Z12 8.87097
219 5UV1 0FV 8.87097
220 4YSX E23 8.97436
221 4DR9 BB2 9.375
222 5OCA 9QZ 9.52381
223 5OKL PAM 9.67742
224 5K52 OCD 9.67742
225 4DOO DAO 9.7561
226 2VWA PTY 9.90099
227 2WCJ M21 9.92908
228 3D04 SAK 10.0629
229 2HFK E4H 10.0806
230 4EJ1 FOL 10.4478
231 3EZ2 ADP 10.4839
232 1XVB 3BR 10.5882
233 4INW 1EY 10.7143
234 4Q86 AMP 10.8871
235 4O4Z N2O 11.039
236 5C9J DAO 11.1111
237 5APK 76E 11.2903
238 3G58 988 11.2903
239 6ESN BWE 11.2903
240 5MWE TCE 11.4286
241 6BR9 PGV 11.6935
242 6BR9 6OU 11.6935
243 2PZI AXX 11.6935
244 3GXO MQA 11.6935
245 5NTP 98E 11.7647
246 1POC GEL 11.9403
247 1M13 HYF 12.0968
248 5IXK 6EW 12.2807
249 2BIF BOG 12.5
250 5V3Y 5V8 12.9032
251 3TKY N7I 12.9032
252 3SP6 IL2 13.3065
253 3ET1 ET1 13.3065
254 3FEI CTM 13.3065
255 2NPA MMB 13.3065
256 1K7L 544 13.3065
257 3KDU NKS 13.3065
258 5OVK NDP 13.7097
259 5NM7 GLY 13.9098
260 1UOU CMU 14.1129
261 5Y02 HBX 14.9533
262 4LWU 20U 15.2941
263 5CHR 4NC 15.3285
264 3B99 U51 15.7258
265 6F6E PLM 15.8228
266 2HJ3 FAD 16
267 5KAU RHQ 16.3636
268 5CX6 CDP 16.5323
269 1MFI FHC 16.6667
270 4ZGM 32M 17.2131
271 5N8V KZZ 17.3913
272 5MTE BB2 17.5182
273 1MID LAP 17.5824
274 3EWK FAD 17.6211
275 5FH7 5XL 17.7419
276 3RLF MAL 17.7419
277 5IUY BOG 18.1452
278 4HBM 0Y7 18.3333
279 4I67 G G G RPC 18.3908
280 5LWY OLB 18.6916
281 2Z9I GLY ALA THR VAL 19.7581
282 5YV5 ADP 19.7581
283 4OGN 2U5 20.9524
284 4WT2 3UD 20.9524
285 3JZB 4HY 20.9677
286 2XCM ADP 21.6216
287 4OAS 2SW 22.9167
288 1N46 PFA 22.9839
289 4V2O CLQ 24.3902
290 6D5G FVD 24.5509
291 5W97 CHD 25
292 5Z84 CHD 25
293 5ZCO CHD 25
294 5ZCO PEK 25
295 5ZCO PGV 25
296 2DYR PGV 25
297 2DYR TGL 25
298 6FS0 E4W 25.1572
299 3BEJ MUF 25.2101
300 1RV1 IMZ 25.8824
301 2Y69 CHD 26.25
302 3W54 RNB 27.0161
303 2AX9 BHM 31.4516
304 3V49 PK0 31.4516
305 5MWY YNU 33.0645
306 2A3I C0R 33.0645
307 5HCV 60R 33.0645
308 4S15 4D8 33.0645
309 5TWO 7MV 33.3333
310 5L7G LYS SER LEU LEU GLN GLN LEU LEU THR GLU 33.4677
311 5L7G 6QE 33.4677
312 4UDB CV7 33.4677
313 2R40 20E 36.1217
314 2R40 EPH 36.1217
315 4DK7 0KS 36.4372
316 3KFC 61X 37.5
317 3OKI OKI 38.1974
318 3DCT 064 38.2979
319 4Q0A GLY HIS LYS ILE LEU HIS ARG LEU LEU GLN 38.3064
320 4Q0A 4OA 38.3064
321 5LGA 6VH 38.3064
322 3IPQ 965 38.3064
323 5E7V M7E 38.3064
324 3L0E G58 38.7097
325 3RUU 37G 39.3013
326 5ICK FEZ 39.3013
327 3KMR EQN 39.9194
328 6FX0 E9T 39.9194
329 3KMZ EQO 39.9194
330 4OIV XX9 40.2655
331 5K13 6Q7 40.6504
332 4P6X HCY 41.129
333 4DM8 REA 41.129
334 3RY9 1CA 41.5323
335 4P6W MOF 41.9355
336 1RDT L79 42.1488
337 3FAL REA 42.1488
338 3FAL LO2 42.1488
339 1RDT 570 42.1488
340 5G5W R8C 42.3387
341 1NHZ 486 42.3387
342 1M2Z DEX 42.3387
343 3BQD DAY 42.3387
344 1M2Z BOG 42.3387
345 4LSJ LSJ 42.7419
346 6A5Y 9R0 42.8571
347 6A5Y 9CR 42.8571
348 3GN8 DEX 43.5484
349 5UFS 1TA 43.5484
350 2Q1H AS4 43.5484
351 4E2J MOF 43.5484
352 3H0A 9RA 43.8596
353 1SR7 MOF 44.7581
354 4OAR 2S0 44.7581
355 5NTW 98N 45
356 5UC1 486 46.8468
357 3KPE TM3 47.0588
358 3VRV YSD 47.9839
359 2O4J VD4 47.9839
360 5XPL 8C9 47.9839
Pocket No.: 2; Query (leader) PDB : 2QE4; Ligand: JJ3; Similar sites found with APoc: 94
This union binding pocket(no: 2) in the query (biounit: 2qe4.bio1) has 60 residues
No: Leader PDB Ligand Sequence Similarity
1 4RJD TFP None
2 4XPL ACO None
3 2ALG DAO None
4 5URY PAM None
5 4WUJ FMN None
6 3WCZ CIT None
7 3OF1 CMP 1.21951
8 3L1N PLM 1.54639
9 1UBY DMA 2.01613
10 1SZO CAX 2.01613
11 1SJD NPG 2.01613
12 5CQG 55C 2.41935
13 4WX0 HXD 2.41935
14 2CNT COA 2.5
15 3E3U NVC 2.53807
16 3SHZ 5CO 2.82258
17 2Z6C FMN 3.10078
18 2YLD CMO 3.14961
19 2GWH PCI 3.22581
20 2J83 BAT 3.22581
21 5KJW 53C 3.22581
22 1GNI OLA 3.22581
23 5F5R ANP 3.36134
24 5XJ7 87O 3.48259
25 3LL5 IP8 3.62903
26 3GUZ PAF 3.97727
27 2WGH DTP 4.03226
28 3GFZ FMN 4.03226
29 3UST FAD 4.03226
30 3LST SAH 4.03226
31 4P3H 25G 4.14508
32 4OGQ 1O2 4.375
33 4ZXF 4S7 4.43548
34 3BY9 SIN 4.43548
35 3H78 BE2 4.43548
36 4QC6 30N 4.46927
37 1YRE COA 4.56853
38 3EYK EYK 4.65116
39 1HK8 DGT 4.83871
40 3R9V DXC 4.83871
41 5AHS FAD 4.83871
42 2ZPA ACO 4.83871
43 5C03 AGS 4.83871
44 1Q1Y BB2 5.2356
45 5OSW AE4 5.24194
46 5ZQ4 AMP 5.24194
47 2WKW W22 5.24194
48 1TPY 16A 5.24194
49 5U9J GER 5.32544
50 1JJV ATP 5.33981
51 1TIQ COA 5.55556
52 3HYW DCQ 5.64516
53 5K0S 0OU 5.64516
54 5ZZB LAB 5.88235
55 2XN3 ID8 6.04839
56 5EE7 5MV 6.04839
57 4ETZ C2E 6.04839
58 2CHT TSA 6.29921
59 3G4G D71 6.45161
60 2VDJ HSE 6.45161
61 4AG9 COA 6.66667
62 1A05 IPM 6.85484
63 1XDS SAM 6.85484
64 4XCP PLM 7.05882
65 2O5L MNR 7.18954
66 2YOO K2B 7.37101
67 1T0S BML 7.66129
68 3WQM B29 7.66129
69 2XKO AKG 7.86517
70 5LY1 PPI 8.06452
71 5N18 8HZ 8.25688
72 1HDC CBO 8.46774
73 2P1C GG3 8.87097
74 2JKG PRO PRO PRO PRO PRO PRO PRO PRO 8.93855
75 4WQQ MAN 9.21986
76 6D50 GCB 9.27419
77 4GCZ FMN 9.27419
78 1S17 GNR 10
79 1DEK DGP 10.3734
80 3KDJ A8S 10.4839
81 5J6A P46 10.4839
82 4INB 1F6 10.9589
83 5BV6 35G 12.5
84 3G5K BB2 12.5683
85 2JHP GUN 12.9032
86 2I80 G1L 12.9032
87 2P54 735 13.3065
88 4B1X LAB 18.75
89 4URX FK1 21.0811
90 4B1W LAB 21.875
91 6BVK EAV 24.5509
92 6BVM EBV 24.5509
93 2P7Q GG6 24.812
94 4REF 3N0 37.0968
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