Receptor
PDB id Resolution Class Description Source Keywords
5MYO 1.59 Å NON-ENZYME: OTHER STRUCTURE OF PYROGLUTAMATE-ABETA-SPECIFIC FAB C#6 IN COMPLEX HUMAN ABETA-PE3-12-PEGB MUS MUSCULUS ALZHEIMER-prime S DISEASE PYROGLUTAMATE ABETA MONOCLONAL ANTIBODFIBRILLATION IMMUNE SYSTEM
Ref.: STRUCTURAL AND FUNCTIONAL ANALYSES OF PYROGLUTAMATE-AMYLOID-BETA-SPECIFIC ANTIBODIES AS A FOR ALZHEIMER IMMUNOTHERAPY. J. BIOL. CHEM. V. 292 12713 2017
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
SO4 A:301;
Invalid;
none;
submit data
96.063 O4 S [O-]S...
GOL C:301;
A:302;
B:301;
Invalid;
Invalid;
Invalid;
none;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
PCA PHE ARG HIS ASP SER GLY TYR GLU VAL E:1;
Valid;
Atoms found LESS than expected: % Diff = 0.011;
submit data
1204.27 n/a O=C([...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5MYO 1.59 Å NON-ENZYME: OTHER STRUCTURE OF PYROGLUTAMATE-ABETA-SPECIFIC FAB C#6 IN COMPLEX HUMAN ABETA-PE3-12-PEGB MUS MUSCULUS ALZHEIMER-prime S DISEASE PYROGLUTAMATE ABETA MONOCLONAL ANTIBODFIBRILLATION IMMUNE SYSTEM
Ref.: STRUCTURAL AND FUNCTIONAL ANALYSES OF PYROGLUTAMATE-AMYLOID-BETA-SPECIFIC ANTIBODIES AS A FOR ALZHEIMER IMMUNOTHERAPY. J. BIOL. CHEM. V. 292 12713 2017
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1256 families.
1 5MYO - PCA PHE ARG HIS ASP SER GLY TYR GLU VAL n/a n/a
70% Homology Family (189)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 65 families.
1 3HNV - AXR BXY BXY BXX n/a n/a
2 3HNS - AXR BXY BXY BXY BXX BXX n/a n/a
3 3IF1 - NGA C8 H15 N O6 CC(=O)N[C@....
4 3IET Kd = 0.14 uM GLY THR LYS PRO PRO LEU GLU GLU LEU A2G n/a n/a
5 2HRP - MET SER LEU PRO GLY ARG TRP LYS PRO LYS n/a n/a
6 5NBW - 8SK C20 H12 O c1ccc2c(c1....
7 4OJF - ASP ALA GLU PHE ARG HIS ASP SER n/a n/a
8 5D6C - 57S C13 H26 N O13 P CC(=O)N[C@....
9 1WC7 - PP3 C11 H17 N2 O7 P Cc1c(c(c(c....
10 1WCB Kd = 26 nM PE1 C14 H24 N3 O7 P Cc1c(c(c(c....
11 3I9G Kd = 1.1 nM S1P C18 H38 N O5 P CCCCCCCCCC....
12 1AJ7 Kd = 135 uM NPE C11 H13 N O7 P c1cc(ccc1[....
13 1GAF Kd = 10 nM NPE C11 H13 N O7 P c1cc(ccc1[....
14 4JN2 - C24 C27 H29 N7 O3 CCOC(=O)CC....
15 1U8M - GLU LEU ASP LYS TYR ALA SER n/a n/a
16 3IDG - ALA LEU ASP LYS TRP ASP n/a n/a
17 1TJG - GLU LEU ASP LYS TRP ALA SER n/a n/a
18 1U93 - GLU GLN ASP LYS TRP ALA SER n/a n/a
19 1U8H - ALA LEU ASP LYS TRP ALA SER n/a n/a
20 1U8Q - GLU LEU GLU LYS TRP ALA SER n/a n/a
21 3IDJ - GLU LEU ASP ORN TRP ALA SER n/a n/a
22 2F5B - GLU LEU ASP LYS TRP ALA SER n/a n/a
23 1U92 - GLU ALA ASP LYS TRP GLN SER n/a n/a
24 1U8I - GLU LEU ASP LYS TRP ALA ASN n/a n/a
25 1U95 - GLU LEU ASP HIS TRP ALA SER n/a n/a
26 1U8J - GLU LEU ASP LYS TRP ALA GLY n/a n/a
27 3IDI - ALA LEU ASP LYS TRP GLN ASN n/a n/a
28 3IDN - GLU LEU ASP HOX TRP ALA SER n/a n/a
29 1U91 - GLU ASN ASP LYS TRP ALA SER n/a n/a
30 3IDM - GLU LEU ASP NRG TRP ALA SER n/a n/a
31 1U8K - LEU GLU LEU ASP LYS TRP ALA SER LEU n/a n/a
32 2C1P - FNZ C18 H15 F N4 O c1cc(ccc1C....
33 2R2E - KDE C11 H18 O8 C=CCO[C@@]....
34 3SY0 - KDA KDO KDO n/a n/a
35 3OKL - KDA KDO n/a n/a
36 2R1Y Kd = 31 uM KDR KDO n/a n/a
37 2R2B - KDA KDO KDO n/a n/a
38 2G5B - PRO THR SER SER GLU GLN ILE n/a n/a
39 2R1X Kd = 16 uM KDD KDA n/a n/a
40 3OKK - KDA KDO n/a n/a
41 3OKE - KO2 C11 H18 O9 C=CCO[C@@]....
42 3OKN - KDO KDO KDA n/a n/a
43 3HZM Kd = 0.00000145 M KDO C8 H14 O8 C1[C@H]([C....
44 2R23 Kd = 190 uM KO1 KDA n/a n/a
45 1Q9W - KDO KDO KDO n/a n/a
46 3T65 - KDA KDO n/a n/a
47 2R1W Kd = 25 uM KDB KDA n/a n/a
48 3OKO - KDA KDO KDO n/a n/a
49 3HZV - KDA KDO KDO n/a n/a
50 3T4Y - KDO C8 H14 O8 C1[C@H]([C....
51 3OKD - KDO C8 H14 O8 C1[C@H]([C....
52 3T77 - KDA KDO n/a n/a
53 3HZY Kd = 10 uM KDA KDO KDO n/a n/a
54 2R2H - KO2 C11 H18 O9 C=CCO[C@@]....
55 3BPC Kd = 16 uM KDB KDA n/a n/a
56 4HGW Kd = 0.00000145 M KTU KDO n/a n/a
57 1Y0L Kd ~ 1 nM HAN C14 H19 N3 O2 Cc1cc2c(cc....
58 1E4W Kd = 25 nM SER HIS PHE ASN GLU TYR GLU n/a n/a
59 3V52 - GLU PRO GLN ALA PRO TRP MET GLU n/a n/a
60 3UYR - GLU PRO GLN ALA PRO TRP MET GLU n/a n/a
61 3V4U - GLU PRO GLN ALA PRO TRP MET GLU GLN n/a n/a
62 3UO1 - GLU PRO GLN ALA PRO TRP MET GLU GLN n/a n/a
63 1F3D - TPM C12 H18 N3 c1cc(ccc1C....
64 2OK0 Kd = 0.2 nM DT DC n/a n/a
65 1MRF - DI C10 H13 N4 O7 P c1nc2c(n1[....
66 1MRD - IDP C10 H14 N4 O11 P2 c1nc2c(n1[....
67 1MRE - GDP C10 H15 N5 O11 P2 c1nc2c(n1[....
68 5MY4 - PCA PHE ARG HIS ASP SER GLY TYR GLU VAL n/a n/a
69 3FO0 - BZH C12 H14 N4 O3 c1cc2c(cc1....
70 3FO2 - BZH C12 H14 N4 O3 c1cc2c(cc1....
71 3FO1 - BZH C12 H14 N4 O3 c1cc2c(cc1....
72 1ZLS - MAN MAN MAN MAN n/a n/a
73 3OAU - MAN MAN n/a n/a
74 1OP3 - MAN C6 H12 O6 C([C@@H]1[....
75 3OAZ - 2M5 C8 H16 O6 C[C@@H]([C....
76 4RBP - KDO MAN MAN MAN MAN MAN n/a n/a
77 3OAY - BDF C6 H12 O6 C1[C@H]([C....
78 5MYO - PCA PHE ARG HIS ASP SER GLY TYR GLU VAL n/a n/a
79 1QYG - BCG C16 H19 N O4 C[N@]1[C@H....
80 1RIV - OBE C16 H19 N O5 C[N@H+]1[C....
81 1Q72 Kd = 0.00000145 M COC C17 H21 N O4 C[N@]1[C@H....
82 1RIU - RBE C15 H17 N O4 c1ccc(cc1)....
83 3FN0 Kd ~ 40 uM TRP ASN TRP PHE ASP ILE THR ASN LYS n/a n/a
84 1S3K Kd = 0.24 uM FUC GAL NDG FUC n/a n/a
85 3EYV - FUC GAL NDG FUC n/a n/a
86 5I8C - ALA VAL GLY ILE GLY ALA VAL PHE LEU n/a n/a
87 2AJX - TGN C16 H22 N O5 P C[N@]1[C@H....
88 2AJZ - ECG C10 H17 N O3 C[N@]1[C@H....
89 2AK1 - BEZ C7 H6 O2 c1ccc(cc1)....
90 2AJV - COC C17 H21 N O4 C[N@]1[C@H....
91 2AJY - ECG C10 H17 N O3 C[N@]1[C@H....
92 5VH4 - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
93 1A4K Kd = 0.01 uM FRA C21 H23 N3 O7 CC(=O)Nc1c....
94 3IJH Kd = 100 uM KO2 C11 H18 O9 C=CCO[C@@]....
95 1YEE - PNB C13 H17 N2 O8 P c1cc(ccc1C....
96 1KN4 - PDE C13 H17 N2 O8 P C[C@@H](C(....
97 1YEG - BPN C7 H7 N O3 c1cc(ccc1C....
98 1YEK - NPO C6 H5 N O3 c1cc(ccc1[....
99 1YEI Kd = 35 nM PGG C12 H15 N2 O8 P c1cc(ccc1[....
100 1YEJ Kd = 35 nM PNF C16 H23 N2 O8 P c1cc(ccc1[....
101 1YEF - PNC C14 H17 N3 O6 c1cc(ccc1C....
102 1KN2 - PNE C13 H17 N2 O8 P CC(C(=O)O)....
103 4OCX Kd = 3.6 pM MT1 C20 H23 N8 O5 CN(Cc1cnc2....
104 4S1D - 41M C16 H29 N5 O3 S C1[C@H]2[C....
105 1FLR Kd = 0.1 nM FLU C20 H12 O5 c1ccc(c(c1....
106 5JOP - GAL BGC NAG GAL n/a n/a
107 3QCU - NKN C17 H35 O7 P CCCCCCCCCC....
108 4ONF - ASP ALA GLU PHE ARG HIS ASP n/a n/a
109 1KEL Kd = 52 nM AAH C13 H19 N2 O7 P c1cc(ccc1C....
110 1JGU - HBC C20 H21 N O c1ccc(cc1)....
111 2DDQ - HRB C17 H27 N3 O5 CCCCC[C@@H....
112 2DQU Ki = 50 nM CPD C28 H36 Cl2 F3 N6 O8 P CCNC(=O)N(....
113 2DQT Ki = 50 nM CPD C28 H36 Cl2 F3 N6 O8 P CCNC(=O)N(....
114 1JGL Kd = 2 nM EST C18 H24 O2 C[C@]12CC[....
115 1A0Q Ki = 27 nM HEP C15 H22 N O6 P CCCC[C@H](....
116 2Z93 Kd = 11.1 nM END C17 H24 O7 C1C=CCO[C@....
117 2Z92 Kd = 66.7 nM ENE C22 H30 O8 C1C=CCO[C@....
118 2R0W - ASP ALA GLU PHE ARG HIS ASP SER n/a n/a
119 5EOQ - LYS ARG GLU ALA ILE VAL LYS ALA ASP GLU n/a n/a
120 3EYS Kd = 3000 nM PCA PHE ARG HIS ASP SER n/a n/a
121 2IPU - ASP ALA GLU PHE ARG HIS ASP SER n/a n/a
122 2R0Z Kd = 3400 nM ALA LYS PHE ARG HIS ASP n/a n/a
123 4YHY - M3L C9 H21 N2 O2 C[N+](C)(C....
124 2V17 - THR ASP HIS GLY ALA GLU n/a n/a
125 1EAP - HEP C15 H22 N O6 P CCCC[C@H](....
126 5T78 Kd = 43 nM NGA ALA PRO ASP THR ARG PRO ALA PRO n/a n/a
127 5T6P Kd = 880 nM ALA PRO ASP THR ARG PRO ALA PRO n/a n/a
128 4TUO - SIA GAL SIA GLC NGA n/a n/a
129 2HKF - LEU PRO GLY GLU GLU ASP LEU PRO GLY n/a n/a
130 1LO3 - AN1 C18 H16 O2 Cc1c2ccccc....
131 1LO0 - BC1 C19 H17 N3 O3 CN1c2ccccc....
132 1LO2 - OX1 C18 H16 O4 CC12c3cccc....
133 3BZ4 - EAG RAM RAM GLC RAM NAG RAM RAM GLC RAM n/a n/a
134 3C6S - RAM RAM RAM GLC NAG RAM RAM RAM GLC NAG RAM n/a n/a
135 1M7D Ka = 1700000 M^-1 RAM RAE MAG n/a n/a
136 1M7I Ka = 250000 M^-1 RAM RAM RAM NAG RAO n/a n/a
137 1PZ5 Kd = 4 uM MET ASP TRP ASN MET HIS ALA ALA n/a n/a
138 1XF2 - DT DT DT n/a n/a
139 5ALC - TIQ C23 H28 F2 N6 O4 S CCCSc1nc(c....
140 4ODV - GP1 Z9M n/a n/a
141 1KEG - DT 64T DT DT n/a n/a
142 1EHL - 5HT DT n/a n/a
143 1C1E - ENH C10 H5 Cl6 N O2 CN1C(=O)[C....
144 1CLY - FUC GAL NAG NON FUC n/a n/a
145 1CT8 Kd = 0.3 uM TAA C20 H21 Cl2 F3 N3 O8 P c1cc(ccc1C....
146 1CE1 - GLY THR SER SER PRO SER ALA ASP n/a n/a
147 1T66 - FLU C20 H12 O5 c1ccc(c(c1....
148 3GHB - LYS GLY VAL ARG ILE GLY PRO GLY GLN ALA n/a n/a
149 2W65 - ALA CIR GLY LEU THR GLY ARG HYP GLY n/a n/a
150 5DYO - FLU C20 H12 O5 c1ccc(c(c1....
151 4UIN Kd = 24 nM QI9 C20 H24 N2 O2 COc1ccc2c(....
152 3V0W Kd = 32 nM PA1 GLC GLC GLC GM0 GLA GM0 GMH KDO KDO n/a n/a
153 3IFL - ASP ALA GLU PHE ARG HIS ASP n/a n/a
154 3IFO - ASP ALA GLU PHE ARG HIS ASP n/a n/a
155 2CGR Kd = 53 nM GAS C23 H20 N4 O2 c1ccc(cc1)....
156 1YNK - SC5 C18 H26 N4 O2 C[C@H](c1c....
157 1I7Z Kd = 0.4 uM COC C17 H21 N O4 C[N@]1[C@H....
158 2O5Z Kd = 110 mM ANO C19 H28 O2 C[C@]12CCC....
159 25C8 - GEP C19 H29 N2 O3 C[N+]1(CCC....
160 35C8 - NOX C18 H26 N2 O4 c1cc(ccc1C....
161 1FL3 Kd = 0.16 uM SPB C19 H19 N O3 c1ccc(cc1)....
162 3CFB - SPB C19 H19 N O3 c1ccc(cc1)....
163 1UB5 - SPB C19 H19 N O3 c1ccc(cc1)....
164 1ZEA Kd = 6 uM DVA DPR GLY DSN DGN DHI DTY DAS DSN n/a n/a
165 1MEX - RAC C18 H18 N2 O5 CN(C)C(=O)....
166 1UM5 - SS1 C8 H10 O C[C@@H](c1....
167 1UM4 - SH4 C17 H19 N O4 P C[C@@H](c1....
168 1VPO Kd = 0.00000145 M TES C19 H28 O2 C[C@]12CC[....
169 1C5C Kd = 110 nM TK4 C12 H11 N O7 S2 CC(=O)Nc1c....
170 2PCP Kd = 2 nM 1PC C17 H25 N c1ccc(cc1)....
171 1D6V Kd = 670 nM HOP C23 H27 N O4 c1ccc(cc1)....
172 4YHK ic50 = 4.6 nM 4CC C25 H25 N7 O3 [H]/N=C(c1....
173 4YHM ic50 = 4.6 nM 4CC C25 H25 N7 O3 [H]/N=C(c1....
174 4YHO ic50 = 2.6 nM 4CC C25 H25 N7 O3 [H]/N=C(c1....
175 4YHI ic50 = 4.6 nM 4CC C25 H25 N7 O3 [H]/N=C(c1....
176 3O6M Kd = 33 nM PRO LYS LEU GLU PRO TRP LYS HIS PRO n/a n/a
177 1IGJ Kd = 0.1 nM DGX C41 H64 O14 C[C@@H]1[C....
178 1UZ8 Kd = 10.75 uM MAG FUC GAL n/a n/a
179 4ODT - GP1 Z9M n/a n/a
180 1RUM - BEZ C7 H6 O2 c1ccc(cc1)....
181 1ND0 - DP4 C14 H23 N O Si C[N+]1(CCC....
182 3LEY - LEU LEU GLU LEU ASP LYS TRP ALA NH2 n/a n/a
183 1RUP - BEZ C7 H6 O2 c1ccc(cc1)....
184 1RU9 - BEZ C7 H6 O2 c1ccc(cc1)....
185 1RUL - BEZ C7 H6 O2 c1ccc(cc1)....
186 3LEX Kd = 6.44 nM LEU LEU GLU LEU ASP LYS TRP ALA NH2 n/a n/a
187 1RUK - BEZ C7 H6 O2 c1ccc(cc1)....
188 1NCW - BEZ C7 H6 O2 c1ccc(cc1)....
189 1RUA - BEZ C7 H6 O2 c1ccc(cc1)....
50% Homology Family (220)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 43 families.
1 3HNT - AXR BXY BXY BXX n/a n/a
2 3HNV - AXR BXY BXY BXX n/a n/a
3 3HNS - AXR BXY BXY BXY BXX BXX n/a n/a
4 3QG6 ic50 = 0.73 nM TYR SER THR CYS TYR PHE ILE MET n/a n/a
5 3IF1 - NGA C8 H15 N O6 CC(=O)N[C@....
6 3IET Kd = 0.14 uM GLY THR LYS PRO PRO LEU GLU GLU LEU A2G n/a n/a
7 3PHQ - KDO C8 H14 O8 C1[C@H]([C....
8 2HRP - MET SER LEU PRO GLY ARG TRP LYS PRO LYS n/a n/a
9 5NBW - 8SK C20 H12 O c1ccc2c(c1....
10 4OJF - ASP ALA GLU PHE ARG HIS ASP SER n/a n/a
11 4M7J Kd = 0.781 uM KDA KDO KDO n/a n/a
12 5D6C - 57S C13 H26 N O13 P CC(=O)N[C@....
13 2BMK Kd = 2.4 uM PDD C11 H17 N2 O7 P Cc1c(c(c(c....
14 1WC7 - PP3 C11 H17 N2 O7 P Cc1c(c(c(c....
15 1WCB Kd = 26 nM PE1 C14 H24 N3 O7 P Cc1c(c(c(c....
16 1MJ7 Kd = 4.5 nM HAL C23 H29 N2 O7 P c1ccc(cc1)....
17 1MH5 Kd = 0.61 nM HAL C23 H29 N2 O7 P c1ccc(cc1)....
18 3I9G Kd = 1.1 nM S1P C18 H38 N O5 P CCCCCCCCCC....
19 1F4X Kd = 2.6 uM MGS C12 H23 N O7 C[C@@H]1[C....
20 1AJ7 Kd = 135 uM NPE C11 H13 N O7 P c1cc(ccc1[....
21 1GAF Kd = 10 nM NPE C11 H13 N O7 P c1cc(ccc1[....
22 3CFD - SPB C19 H19 N O3 c1ccc(cc1)....
23 4JN2 - C24 C27 H29 N7 O3 CCOC(=O)CC....
24 1U8M - GLU LEU ASP LYS TYR ALA SER n/a n/a
25 3IDG - ALA LEU ASP LYS TRP ASP n/a n/a
26 1TJG - GLU LEU ASP LYS TRP ALA SER n/a n/a
27 1U93 - GLU GLN ASP LYS TRP ALA SER n/a n/a
28 1U8H - ALA LEU ASP LYS TRP ALA SER n/a n/a
29 1U8Q - GLU LEU GLU LYS TRP ALA SER n/a n/a
30 3IDJ - GLU LEU ASP ORN TRP ALA SER n/a n/a
31 2F5B - GLU LEU ASP LYS TRP ALA SER n/a n/a
32 1U92 - GLU ALA ASP LYS TRP GLN SER n/a n/a
33 1U8I - GLU LEU ASP LYS TRP ALA ASN n/a n/a
34 1U95 - GLU LEU ASP HIS TRP ALA SER n/a n/a
35 1U8J - GLU LEU ASP LYS TRP ALA GLY n/a n/a
36 3IDI - ALA LEU ASP LYS TRP GLN ASN n/a n/a
37 3IDN - GLU LEU ASP HOX TRP ALA SER n/a n/a
38 1U91 - GLU ASN ASP LYS TRP ALA SER n/a n/a
39 3IDM - GLU LEU ASP NRG TRP ALA SER n/a n/a
40 1U8K - LEU GLU LEU ASP LYS TRP ALA SER LEU n/a n/a
41 2C1P - FNZ C18 H15 F N4 O c1cc(ccc1C....
42 2R2E - KDE C11 H18 O8 C=CCO[C@@]....
43 3SY0 - KDA KDO KDO n/a n/a
44 3OKL - KDA KDO n/a n/a
45 2R1Y Kd = 31 uM KDR KDO n/a n/a
46 2R2B - KDA KDO KDO n/a n/a
47 2G5B - PRO THR SER SER GLU GLN ILE n/a n/a
48 2R1X Kd = 16 uM KDD KDA n/a n/a
49 3OKK - KDA KDO n/a n/a
50 3OKE - KO2 C11 H18 O9 C=CCO[C@@]....
51 3OKN - KDO KDO KDA n/a n/a
52 3HZM Kd = 0.00000145 M KDO C8 H14 O8 C1[C@H]([C....
53 2R23 Kd = 190 uM KO1 KDA n/a n/a
54 1Q9W - KDO KDO KDO n/a n/a
55 3T65 - KDA KDO n/a n/a
56 2R1W Kd = 25 uM KDB KDA n/a n/a
57 3OKO - KDA KDO KDO n/a n/a
58 3HZV - KDA KDO KDO n/a n/a
59 3T4Y - KDO C8 H14 O8 C1[C@H]([C....
60 3OKD - KDO C8 H14 O8 C1[C@H]([C....
61 3T77 - KDA KDO n/a n/a
62 3HZY Kd = 10 uM KDA KDO KDO n/a n/a
63 3HZK Kd = 30 uM KDA KDO n/a n/a
64 2R2H - KO2 C11 H18 O9 C=CCO[C@@]....
65 3BPC Kd = 16 uM KDB KDA n/a n/a
66 4HGW Kd = 0.00000145 M KTU KDO n/a n/a
67 1Y0L Kd ~ 1 nM HAN C14 H19 N3 O2 Cc1cc2c(cc....
68 1E4W Kd = 25 nM SER HIS PHE ASN GLU TYR GLU n/a n/a
69 3V52 - GLU PRO GLN ALA PRO TRP MET GLU n/a n/a
70 3UYR - GLU PRO GLN ALA PRO TRP MET GLU n/a n/a
71 3V4U - GLU PRO GLN ALA PRO TRP MET GLU GLN n/a n/a
72 3UO1 - GLU PRO GLN ALA PRO TRP MET GLU GLN n/a n/a
73 1F3D - TPM C12 H18 N3 c1cc(ccc1C....
74 2OK0 Kd = 0.2 nM DT DC n/a n/a
75 1MRF - DI C10 H13 N4 O7 P c1nc2c(n1[....
76 1MRD - IDP C10 H14 N4 O11 P2 c1nc2c(n1[....
77 1MRE - GDP C10 H15 N5 O11 P2 c1nc2c(n1[....
78 5MY4 - PCA PHE ARG HIS ASP SER GLY TYR GLU VAL n/a n/a
79 3FO0 - BZH C12 H14 N4 O3 c1cc2c(cc1....
80 3FO2 - BZH C12 H14 N4 O3 c1cc2c(cc1....
81 3FO1 - BZH C12 H14 N4 O3 c1cc2c(cc1....
82 1ZLS - MAN MAN MAN MAN n/a n/a
83 3OAU - MAN MAN n/a n/a
84 1OP3 - MAN C6 H12 O6 C([C@@H]1[....
85 3OAZ - 2M5 C8 H16 O6 C[C@@H]([C....
86 4RBP - KDO MAN MAN MAN MAN MAN n/a n/a
87 3OAY - BDF C6 H12 O6 C1[C@H]([C....
88 5DTF - 5CT C10 H23 N3 O3 C(CCNC[C@H....
89 5MYO - PCA PHE ARG HIS ASP SER GLY TYR GLU VAL n/a n/a
90 1QYG - BCG C16 H19 N O4 C[N@]1[C@H....
91 1RIV - OBE C16 H19 N O5 C[N@H+]1[C....
92 1Q72 Kd = 0.00000145 M COC C17 H21 N O4 C[N@]1[C@H....
93 1RIU - RBE C15 H17 N O4 c1ccc(cc1)....
94 3FN0 Kd ~ 40 uM TRP ASN TRP PHE ASP ILE THR ASN LYS n/a n/a
95 1S3K Kd = 0.24 uM FUC GAL NDG FUC n/a n/a
96 3EYV - FUC GAL NDG FUC n/a n/a
97 5I8C - ALA VAL GLY ILE GLY ALA VAL PHE LEU n/a n/a
98 2AJX - TGN C16 H22 N O5 P C[N@]1[C@H....
99 2AJZ - ECG C10 H17 N O3 C[N@]1[C@H....
100 2AK1 - BEZ C7 H6 O2 c1ccc(cc1)....
101 2AJV - COC C17 H21 N O4 C[N@]1[C@H....
102 2AJY - ECG C10 H17 N O3 C[N@]1[C@H....
103 5VH4 - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
104 1A4K Kd = 0.01 uM FRA C21 H23 N3 O7 CC(=O)Nc1c....
105 3IJH Kd = 100 uM KO2 C11 H18 O9 C=CCO[C@@]....
106 1YEE - PNB C13 H17 N2 O8 P c1cc(ccc1C....
107 1KN4 - PDE C13 H17 N2 O8 P C[C@@H](C(....
108 1YEG - BPN C7 H7 N O3 c1cc(ccc1C....
109 1YEK - NPO C6 H5 N O3 c1cc(ccc1[....
110 1YEI Kd = 35 nM PGG C12 H15 N2 O8 P c1cc(ccc1[....
111 1YEC - PNB C13 H17 N2 O8 P c1cc(ccc1C....
112 1YEJ Kd = 35 nM PNF C16 H23 N2 O8 P c1cc(ccc1[....
113 1YEF - PNC C14 H17 N3 O6 c1cc(ccc1C....
114 1KN2 - PNE C13 H17 N2 O8 P CC(C(=O)O)....
115 4OCX Kd = 3.6 pM MT1 C20 H23 N8 O5 CN(Cc1cnc2....
116 4S1D - 41M C16 H29 N5 O3 S C1[C@H]2[C....
117 1FLR Kd = 0.1 nM FLU C20 H12 O5 c1ccc(c(c1....
118 5EOR - ASP VAL GLN THR GLY ARG ARG PRO TYR GLU n/a n/a
119 5JOP - GAL BGC NAG GAL n/a n/a
120 3QCU - NKN C17 H35 O7 P CCCCCCCCCC....
121 4ONF - ASP ALA GLU PHE ARG HIS ASP n/a n/a
122 1KEL Kd = 52 nM AAH C13 H19 N2 O7 P c1cc(ccc1C....
123 1JGU - HBC C20 H21 N O c1ccc(cc1)....
124 2DDQ - HRB C17 H27 N3 O5 CCCCC[C@@H....
125 2DQU Ki = 50 nM CPD C28 H36 Cl2 F3 N6 O8 P CCNC(=O)N(....
126 2DQT Ki = 50 nM CPD C28 H36 Cl2 F3 N6 O8 P CCNC(=O)N(....
127 1JGL Kd = 2 nM EST C18 H24 O2 C[C@]12CC[....
128 3T0W - DIW C26 H29 N2 O3 S CC1(c2cccc....
129 1A0Q Ki = 27 nM HEP C15 H22 N O6 P CCCC[C@H](....
130 2Z93 Kd = 11.1 nM END C17 H24 O7 C1C=CCO[C@....
131 2Z92 Kd = 66.7 nM ENE C22 H30 O8 C1C=CCO[C@....
132 2R0W - ASP ALA GLU PHE ARG HIS ASP SER n/a n/a
133 5EOQ - LYS ARG GLU ALA ILE VAL LYS ALA ASP GLU n/a n/a
134 3EYS Kd = 3000 nM PCA PHE ARG HIS ASP SER n/a n/a
135 2IPU - ASP ALA GLU PHE ARG HIS ASP SER n/a n/a
136 2R0Z Kd = 3400 nM ALA LYS PHE ARG HIS ASP n/a n/a
137 4YHY - M3L C9 H21 N2 O2 C[N+](C)(C....
138 3TV3 - AML MAN MAN MAN MAN MAN MAN MAN MAN n/a n/a
139 3TWC - AML MAN MAN MAN MAN MAN MAN MAN MAN n/a n/a
140 2V17 - THR ASP HIS GLY ALA GLU n/a n/a
141 1EAP - HEP C15 H22 N O6 P CCCC[C@H](....
142 5T78 Kd = 43 nM NGA ALA PRO ASP THR ARG PRO ALA PRO n/a n/a
143 5T6P Kd = 880 nM ALA PRO ASP THR ARG PRO ALA PRO n/a n/a
144 4TUO - SIA GAL SIA GLC NGA n/a n/a
145 3DV4 - KDO C8 H14 O8 C1[C@H]([C....
146 3DUU - KDO C8 H14 O8 C1[C@H]([C....
147 2HKF - LEU PRO GLY GLU GLU ASP LEU PRO GLY n/a n/a
148 1MFE - GLA MAN ABE n/a n/a
149 1MFB - GLA MAN RAM RAM ABE MAN GLA n/a n/a
150 1MFD Kd = 4.9 uM GLA MMA ABE n/a n/a
151 1MFC - GLA MAN RAM ABE n/a n/a
152 1LO3 - AN1 C18 H16 O2 Cc1c2ccccc....
153 1LO0 - BC1 C19 H17 N3 O3 CN1c2ccccc....
154 1LO2 - OX1 C18 H16 O4 CC12c3cccc....
155 3BZ4 - EAG RAM RAM GLC RAM NAG RAM RAM GLC RAM n/a n/a
156 3C6S - RAM RAM RAM GLC NAG RAM RAM RAM GLC NAG RAM n/a n/a
157 1M7D Ka = 1700000 M^-1 RAM RAE MAG n/a n/a
158 1M7I Ka = 250000 M^-1 RAM RAM RAM NAG RAO n/a n/a
159 1PZ5 Kd = 4 uM MET ASP TRP ASN MET HIS ALA ALA n/a n/a
160 1OAU Kd = 20 nM DNF SER n/a n/a
161 1A6W - NIP C14 H16 I N2 O6 c1c(cc(c(c....
162 1XF2 - DT DT DT n/a n/a
163 2OMN - IPH C6 H6 O c1ccc(cc1)....
164 2YKL - NLD C17 H25 N3 O3 CCNC(=O)CC....
165 2YK1 Kd = 7.4 nM NCT C10 H14 N2 C[N@@]1CCC....
166 5ALB - TIQ C23 H28 F2 N6 O4 S CCCSc1nc(c....
167 5ALC - TIQ C23 H28 F2 N6 O4 S CCCSc1nc(c....
168 1NGP - NPA C8 H7 N O5 c1cc(c(cc1....
169 4ODV - GP1 Z9M n/a n/a
170 1KEG - DT 64T DT DT n/a n/a
171 1EHL - 5HT DT n/a n/a
172 1C1E - ENH C10 H5 Cl6 N O2 CN1C(=O)[C....
173 1CLY - FUC GAL NAG NON FUC n/a n/a
174 1CT8 Kd = 0.3 uM TAA C20 H21 Cl2 F3 N3 O8 P c1cc(ccc1C....
175 1CE1 - GLY THR SER SER PRO SER ALA ASP n/a n/a
176 1T66 - FLU C20 H12 O5 c1ccc(c(c1....
177 3GHB - LYS GLY VAL ARG ILE GLY PRO GLY GLN ALA n/a n/a
178 2W65 - ALA CIR GLY LEU THR GLY ARG HYP GLY n/a n/a
179 5DYO - FLU C20 H12 O5 c1ccc(c(c1....
180 4UIN Kd = 24 nM QI9 C20 H24 N2 O2 COc1ccc2c(....
181 3V0W Kd = 32 nM PA1 GLC GLC GLC GM0 GLA GM0 GMH KDO KDO n/a n/a
182 3IFL - ASP ALA GLU PHE ARG HIS ASP n/a n/a
183 3IFO - ASP ALA GLU PHE ARG HIS ASP n/a n/a
184 2CGR Kd = 53 nM GAS C23 H20 N4 O2 c1ccc(cc1)....
185 1YNK - SC5 C18 H26 N4 O2 C[C@H](c1c....
186 1I7Z Kd = 0.4 uM COC C17 H21 N O4 C[N@]1[C@H....
187 2O5Z Kd = 110 mM ANO C19 H28 O2 C[C@]12CCC....
188 25C8 - GEP C19 H29 N2 O3 C[N+]1(CCC....
189 35C8 - NOX C18 H26 N2 O4 c1cc(ccc1C....
190 1FL3 Kd = 0.16 uM SPB C19 H19 N O3 c1ccc(cc1)....
191 3CFB - SPB C19 H19 N O3 c1ccc(cc1)....
192 1UB5 - SPB C19 H19 N O3 c1ccc(cc1)....
193 1IND Ka = 11000000000 M^-1 EOT C20 H28 N4 O9 S c1cc(ccc1C....
194 1ZEA Kd = 6 uM DVA DPR GLY DSN DGN DHI DTY DAS DSN n/a n/a
195 1MEX - RAC C18 H18 N2 O5 CN(C)C(=O)....
196 1UM5 - SS1 C8 H10 O C[C@@H](c1....
197 1UM4 - SH4 C17 H19 N O4 P C[C@@H](c1....
198 1VPO Kd = 0.00000145 M TES C19 H28 O2 C[C@]12CC[....
199 1C5C Kd = 110 nM TK4 C12 H11 N O7 S2 CC(=O)Nc1c....
200 2PCP Kd = 2 nM 1PC C17 H25 N c1ccc(cc1)....
201 1D6V Kd = 670 nM HOP C23 H27 N O4 c1ccc(cc1)....
202 1Q0Y Kd ~ 1 nM MOI C17 H19 N O3 C[N@]1CC[C....
203 4YHK ic50 = 4.6 nM 4CC C25 H25 N7 O3 [H]/N=C(c1....
204 4YHM ic50 = 4.6 nM 4CC C25 H25 N7 O3 [H]/N=C(c1....
205 4YHO ic50 = 2.6 nM 4CC C25 H25 N7 O3 [H]/N=C(c1....
206 4YHI ic50 = 4.6 nM 4CC C25 H25 N7 O3 [H]/N=C(c1....
207 3O6M Kd = 33 nM PRO LYS LEU GLU PRO TRP LYS HIS PRO n/a n/a
208 1IGJ Kd = 0.1 nM DGX C41 H64 O14 C[C@@H]1[C....
209 1UZ8 Kd = 10.75 uM MAG FUC GAL n/a n/a
210 4ODT - GP1 Z9M n/a n/a
211 1RUM - BEZ C7 H6 O2 c1ccc(cc1)....
212 1ND0 - DP4 C14 H23 N O Si C[N+]1(CCC....
213 3LEY - LEU LEU GLU LEU ASP LYS TRP ALA NH2 n/a n/a
214 1RUP - BEZ C7 H6 O2 c1ccc(cc1)....
215 1RU9 - BEZ C7 H6 O2 c1ccc(cc1)....
216 1RUL - BEZ C7 H6 O2 c1ccc(cc1)....
217 3LEX Kd = 6.44 nM LEU LEU GLU LEU ASP LYS TRP ALA NH2 n/a n/a
218 1RUK - BEZ C7 H6 O2 c1ccc(cc1)....
219 1NCW - BEZ C7 H6 O2 c1ccc(cc1)....
220 1RUA - BEZ C7 H6 O2 c1ccc(cc1)....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: PCA PHE ARG HIS ASP SER GLY TYR GLU VAL; Similar ligands found: 61
No: Ligand ECFP6 Tc MDL keys Tc
1 PCA PHE ARG HIS ASP SER GLY TYR GLU VAL 1 1
2 PCA PHE ARG HIS ASP SER 0.657718 0.835821
3 GLY VAL TYR ASP GLY ARG GLU HIS THR VAL 0.564706 0.970149
4 SER SER LEU GLU ASN PHE ARG ALA TYR VAL 0.528736 0.882353
5 ASP ALA GLU PHE ARG HIS ASP 0.519231 0.820895
6 ARG ARG LEU LEU ARG GLY HIS ASN GLN TYR 0.497143 0.941176
7 SER HIS PHE ASN GLU TYR GLU 0.488095 0.850746
8 DVA DPR GLY DSN DGN DHI DTY DAS DSN 0.486188 0.824324
9 ARG HIS ARG MLY VAL LEU ARG ASP TYR 0.483146 0.815789
10 ASP ALA GLU PHE ARG HIS ASP SER 0.479042 0.820895
11 ARG PHE MET ASP TYR TRP GLU GLY LEU 0.475936 0.835616
12 GLU VAL ALA PRO PRO GLU TYR HIS ARG LYS 0.469697 0.826667
13 ARG HIS ARG MLZ VAL LEU ARG ASP ASN TYR 0.459459 0.863014
14 THR GLU ASN LEU TYR PHE GLN SER GLY THR 0.457143 0.808824
15 ALA LYS PHE ARG HIS ASP 0.45679 0.808824
16 TYR GLU LEU ASP GLU LYS PHE ASP ARG LEU 0.456647 0.826087
17 ASN PHE ASP ASN PRO VAL TYR ARG LYS THR 0.455959 0.878378
18 LEU TYR LEU VAL CYS GLY GLU ARG GLY PHE 0.455556 0.811594
19 GLY SER HIS LEU GLU VAL GLN GLY TYR TRP 0.450777 0.884058
20 ALA ARG SER HIS SEP TYR PRO ALA 0.444444 0.7875
21 ILE LEU GLY LYS PHE LEU HIS ARG LEU 0.44382 0.814286
22 ASP ARG VAL TYR ILE HIS PRO PHE 0.441624 0.828947
23 SER ARG ASP HIS SER ARG THR PRO MET 0.439153 0.772152
24 GLY ARG PHE GLN VAL THR 0.435897 0.686567
25 PRO PRO THR LEU HIS GLU LEU TYR ASP LEU 0.435897 0.773333
26 TYR HIS SEP VAL VAL ARG TYR ALA 0.434066 0.851351
27 LYS ILE LEU HIS ARG LEU LEU GLN ASP SER 0.432432 0.828571
28 GLU THR VAL ARG PHE GLN SER ASP 0.431818 0.80597
29 ARG GLY PHE ALA LEU M3L SER THR HIS GLY 0.430052 0.807692
30 ASP PHE GLU ASP TYR GLU PHE ASP 0.429487 0.641791
31 GLY ALA GLU VAL PHE TYR VAL ASP GLY ALA 0.428571 0.705882
32 GLU GLU PHE GLY ARG ALA PHE SER PHE 0.427746 0.791045
33 LEU TYR LEU VAL CYS GLY GLU ARG VAL 0.426966 0.782609
34 LEU TYR LEU VAL CYS GLY GLU ARG GLY 0.421348 0.782609
35 TYR LEU ASP SEP GLY ILE HIS SER GLY ALA 0.421053 0.766234
36 ALA TRP ARG HIS PRO GLN PHE GLY GLY 0.42 0.746667
37 ARG PRO GLY ASN PHE LEU GLN SER ARG LEU 0.415385 0.776316
38 GLY ALA GLU THR PHE TYR VAL ASP GLY ALA 0.413793 0.75
39 ARG TYR GLY PHE VAL ALA ASN PHE 0.412429 0.865672
40 ASP PHE GLU GLU ILE PRO GLY GLU TYR LEU 0.411458 0.710526
41 GLU GLU ASN LEU LEU ASP PHE VAL ARG PHE 0.410112 0.794118
42 PHE ARG SER LYS GLY GLU GLU LEU PHE THR 0.409836 0.811594
43 VAL VAL SER HIS PHE ASN ASP 0.408284 0.80597
44 ALA THR ARG ASN PHE SER GLY 0.408284 0.80597
45 GLU ALA ASP PRO THR GLY HIS SER TYR 0.408163 0.797297
46 ALA LYS ARG HIS ARG LYS VAL LEU ARG ASP 0.408046 0.811594
47 GLU ARG GLU SEP GLU PHE ASP ILE GLU ASP 0.407609 0.671053
48 SER SER TYR ARG ARG PRO VAL GLY ILE 0.407407 0.815789
49 TYR LEU LYS GLU PRO VAL HIS GLY VAL 0.407216 0.733333
50 LEU GLU LYS ALA ARG GLY SER THR TYR 0.406417 0.855072
51 ALA ARG THR GLU LEU TYR ARG SER LEU 0.405714 0.852941
52 SER GLU ASP GLU PHE TYR ASP ALA LEU SER 0.405714 0.735294
53 ASP VAL GLN THR GLY ARG ARG PRO TYR GLU 0.404145 0.837838
54 PHE PRO ARG PRO TRP LEU HIS GLY LEU 0.403941 0.776316
55 PHE ARG TYR LEU GLY 0.403614 0.808824
56 PHE LEU ARG GLY ARG ALA TYR GLY LEU 0.403409 0.823529
57 PHE TYR ARG TYR GLY PHE VAL ALA ASN PHE 0.402299 0.808824
58 GLY ASP GLU VAL LYS VAL PHE ARG 0.402299 0.735294
59 ARG ARG ILE TYR ASP LEU ILE GLU LEU 0.402235 0.797101
60 TYR LEU ASP SER GLY ILE HIS SER GLY ALA 0.402235 0.828571
61 ARG ILE PRO SER TYR ARG TYR ARG TYR 0.402174 0.815789
Similar Binding Sites (Proteins are less than 50% similar to leader)
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