Receptor
PDB id Resolution Class Description Source Keywords
1UM5 1.6 Å NON-ENZYME: IMMUNE CATALYTIC ANTIBODY 21H3 WITH ALCOHOL SUBSTRATE MUS MUSCULUS CATALYTIC ANTIBODY LIGAND TRANSESTERIFICATION IMMUNE SYSTEM
Ref.: STRUCTURAL STUDIES OF AN EFFICIENT CATALYTIC ANTIBODY OPERATING BY PING-PONG AND INDUCED FIT MECHANISMS TO BE PUBLISHED
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
SS1 H:1001;
Valid;
none;
submit data
122.164 C8 H10 O C[C@@...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1UM5 1.6 Å NON-ENZYME: IMMUNE CATALYTIC ANTIBODY 21H3 WITH ALCOHOL SUBSTRATE MUS MUSCULUS CATALYTIC ANTIBODY LIGAND TRANSESTERIFICATION IMMUNE SYSTEM
Ref.: STRUCTURAL STUDIES OF AN EFFICIENT CATALYTIC ANTIBODY OPERATING BY PING-PONG AND INDUCED FIT MECHANISMS TO BE PUBLISHED
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 222 families.
1 1UM5 - SS1 C8 H10 O C[C@@H](c1....
2 1UM4 - SH4 C17 H19 N O4 P C[C@@H](c1....
70% Homology Family (233)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 67 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 6N16 - ALA VAL GLY ILE GLY ALA VAL PHE n/a n/a
5 6MQR - ALA VAL GLY ILE GLY ALA VAL PHE n/a n/a
6 3QG6 ic50 = 0.73 nM TYR SER THR CYS TYR PHE ILE MET n/a n/a
7 3IF1 - NGA C8 H15 N O6 CC(=O)N[C@....
8 3IET Kd = 0.14 uM GLY THR LYS PRO PRO LEU GLU GLU LEU A2G n/a n/a
9 3PHQ - KDO C8 H14 O8 C1[C@H]([C....
10 2HRP - MET SER LEU PRO GLY ARG TRP LYS PRO LYS n/a n/a
11 5NBW - 8SK C20 H12 O c1ccc2c(c1....
12 6MSY - MAN MAN MAN MAN n/a n/a
13 3OAU - MAN MAN n/a n/a
14 6N35 - MAN C6 H12 O6 C([C@@H]1[....
15 6MUB - BMA MAN MAN MAN MAN n/a n/a
16 6MU3 - BMA MAN MAN MAN n/a n/a
17 3OAZ - 2M5 C8 H16 O6 C[C@@H]([C....
18 4RBP - KDO MAN MAN MAN MAN MAN n/a n/a
19 3OAY - BDF C6 H12 O6 C1[C@H]([C....
20 4OJF - ASP ALA GLU PHE ARG HIS ASP SER n/a n/a
21 5D6C - 57S C13 H26 N O13 P CC(=O)N[C@....
22 6DWA - HD4 C13 H26 N O13 P CC(=O)N[C@....
23 2BMK Kd = 2.4 uM PDD C11 H17 N2 O7 P Cc1c(c(c(c....
24 1WC7 - PP3 C11 H17 N2 O7 P Cc1c(c(c(c....
25 1WCB Kd = 26 nM PE1 C14 H24 N3 O7 P Cc1c(c(c(c....
26 1MJ7 Kd = 4.5 nM HAL C23 H29 N2 O7 P c1ccc(cc1)....
27 1MH5 Kd = 0.61 nM HAL C23 H29 N2 O7 P c1ccc(cc1)....
28 3I9G Kd = 1.1 nM S1P C18 H38 N O5 P CCCCCCCCCC....
29 1AJ7 Kd = 135 uM NPE C11 H13 N O7 P c1cc(ccc1[....
30 1GAF Kd = 10 nM NPE C11 H13 N O7 P c1cc(ccc1[....
31 3CFD - SPB C19 H19 N O3 c1ccc(cc1)....
32 4JN2 - 4CC C25 H25 N7 O3 [H]/N=C(c1....
33 1U8M - GLU LEU ASP LYS TYR ALA SER n/a n/a
34 3IDG - ALA LEU ASP LYS TRP ASP n/a n/a
35 1TJG - GLU LEU ASP LYS TRP ALA SER n/a n/a
36 1U93 - GLU GLN ASP LYS TRP ALA SER n/a n/a
37 1U8H - ALA LEU ASP LYS TRP ALA SER n/a n/a
38 1U8Q - GLU LEU GLU LYS TRP ALA SER n/a n/a
39 3IDJ - GLU LEU ASP ORN TRP ALA SER n/a n/a
40 2F5B - GLU LEU ASP LYS TRP ALA SER n/a n/a
41 1U92 - GLU ALA ASP LYS TRP GLN SER n/a n/a
42 1U8I - GLU LEU ASP LYS TRP ALA ASN n/a n/a
43 1U95 - GLU LEU ASP HIS TRP ALA SER n/a n/a
44 1U8J - GLU LEU ASP LYS TRP ALA GLY n/a n/a
45 3IDI - ALA LEU ASP LYS TRP GLN ASN n/a n/a
46 3IDN - GLU LEU ASP HOX TRP ALA SER n/a n/a
47 1U91 - GLU ASN ASP LYS TRP ALA SER n/a n/a
48 3IDM - GLU LEU ASP NRG TRP ALA SER n/a n/a
49 1U8K - LEU GLU LEU ASP LYS TRP ALA SER LEU n/a n/a
50 2C1P - FNZ C18 H15 F N4 O c1cc(ccc1C....
51 2R2E - KDE C11 H18 O8 C=CCO[C@@]....
52 3SY0 - KDA KDO KDO n/a n/a
53 3OKL - KDA KDO n/a n/a
54 2R1Y Kd = 31 uM KDR KDO n/a n/a
55 2R2B - KDA KDO KDO n/a n/a
56 2G5B - PRO THR SER SER GLU GLN ILE n/a n/a
57 2R1X Kd = 16 uM KDA KDD n/a n/a
58 3OKK - KDA KDO n/a n/a
59 3OKE - KO2 C11 H18 O9 C=CCO[C@@]....
60 3OKN - KDA KDO KDO n/a n/a
61 3HZM Kd = 0.00000145 M KDO C8 H14 O8 C1[C@H]([C....
62 2R23 Kd = 190 uM KDA KO1 n/a n/a
63 1Q9W - GP1 GP4 KDO KDO KDO n/a n/a
64 3T65 - KDA KDO n/a n/a
65 2R1W Kd = 25 uM KDA KDB n/a n/a
66 3OKO - KDA KDO KDO n/a n/a
67 3HZV - KDA KDO KDO n/a n/a
68 3T4Y - KDO C8 H14 O8 C1[C@H]([C....
69 3OKD - KDO C8 H14 O8 C1[C@H]([C....
70 3T77 - KDA KDO n/a n/a
71 3HZY Kd = 10 uM KDA KDO KDO n/a n/a
72 3HZK Kd = 30 uM KDA KDO n/a n/a
73 2R2H - KO2 C11 H18 O9 C=CCO[C@@]....
74 3BPC Kd = 16 uM KDA KDB n/a n/a
75 4HGW Kd = 0.00000145 M KTU KDO n/a n/a
76 5XQW Kd = 1.6 nM 8EU C9 H12 N O5 P CCP(=O)(O)....
77 5TKJ - ALA VAL GLY ILE GLY ALA VAL PHE n/a n/a
78 6CDP - ALA VAL GLY ILE GLY ALA VAL PHE n/a n/a
79 6CDM - ALA VAL GLY ILE GLY ALA VAL PHE n/a n/a
80 1Y0L Kd ~ 1 nM HAN C14 H19 N3 O2 Cc1cc2c(cc....
81 1E4W Kd = 25 nM SER HIS PHE ASN GLU TYR GLU n/a n/a
82 3V52 - GLU PRO GLN ALA PRO TRP MET GLU n/a n/a
83 3UYR - GLU PRO GLN ALA PRO TRP MET GLU n/a n/a
84 3V4U - GLU PRO GLN ALA PRO TRP MET GLU GLN n/a n/a
85 3UO1 - GLU PRO GLN ALA PRO TRP MET GLU GLN n/a n/a
86 1F3D - TPM C12 H18 N3 c1cc(ccc1C....
87 2OK0 Kd = 0.2 nM DT DC n/a n/a
88 1MRF - DI C10 H13 N4 O7 P c1nc2c(n1[....
89 1MRD - IDP C10 H14 N4 O11 P2 c1nc2c(n1[....
90 1MRE - GDP C10 H15 N5 O11 P2 c1nc2c(n1[....
91 6UG7 - BGC GAL GLA NGA GAL SIA n/a n/a
92 6UG8 - BGC GAL GLA NGA GAL SIA n/a n/a
93 5MY4 - PCA PHE ARG HIS ASP SER GLY TYR GLU VAL n/a n/a
94 3FO0 - BZH C12 H14 N4 O3 c1cc2c(cc1....
95 3FO2 - BZH C12 H14 N4 O3 c1cc2c(cc1....
96 3FO1 - BZH C12 H14 N4 O3 c1cc2c(cc1....
97 5MYO - PCA PHE ARG HIS ASP SER GLY TYR GLU VAL n/a n/a
98 1QYG - BCG C16 H19 N O4 C[N@]1[C@H....
99 1RIV - OBE C16 H19 N O5 C[N@H+]1[C....
100 1Q72 Kd = 0.00000145 M COC C17 H21 N O4 C[N@]1[C@H....
101 1RIU - RBE C15 H17 N O4 c1ccc(cc1)....
102 6OBD - ASN ASP THR SER GLN THR SER SER PRO SER OPE n/a n/a
103 3FN0 Kd ~ 40 uM TRP ASN TRP PHE ASP ILE THR ASN LYS n/a n/a
104 1S3K Kd = 0.24 uM NDG FUC GAL FUC n/a n/a
105 3EYV - NDG FUC GAL FUC n/a n/a
106 5I8C - ALA VAL GLY ILE GLY ALA VAL PHE LEU n/a n/a
107 2AJX - TGN C16 H22 N O5 P C[N@]1[C@H....
108 2AJZ - ECG C10 H17 N O3 C[N@]1[C@H....
109 2AK1 - BEZ C7 H6 O2 c1ccc(cc1)....
110 2AJV - COC C17 H21 N O4 C[N@]1[C@H....
111 2AJY - ECG C10 H17 N O3 C[N@]1[C@H....
112 5VH4 - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
113 1A4K Kd = 0.01 uM FRA C21 H23 N3 O7 CC(=O)Nc1c....
114 6DZN - AE3 C6 H14 O3 CCOCCOCCO
115 3IJH Kd = 100 uM KO2 C11 H18 O9 C=CCO[C@@]....
116 1YEE - PNB C13 H17 N2 O8 P c1cc(ccc1C....
117 1KN4 - PDE C13 H17 N2 O8 P C[C@@H](C(....
118 1YEG - BPN C7 H7 N O3 c1cc(ccc1C....
119 1YEK - NPO C6 H5 N O3 c1cc(ccc1[....
120 1YEI Kd = 35 nM PGG C12 H15 N2 O8 P c1cc(ccc1[....
121 1YEC - PNB C13 H17 N2 O8 P c1cc(ccc1C....
122 1YEJ Kd = 35 nM PNF C16 H23 N2 O8 P c1cc(ccc1[....
123 1YEF - PNC C14 H17 N3 O6 c1cc(ccc1C....
124 1KN2 - PNE C13 H17 N2 O8 P CC(C(=O)O)....
125 4OCX Kd = 3.6 pM MT1 C20 H23 N8 O5 CN(Cc1cnc2....
126 4S1D - 41M C16 H29 N5 O3 S C1[C@H]2[C....
127 1FLR Kd = 0.1 nM FLU C20 H12 O5 c1ccc(c(c1....
128 5JOP - NAG GAL BGC GAL n/a n/a
129 3QCU - NKN C17 H35 O7 P CCCCCCCCCC....
130 4ONF - ASP ALA GLU PHE ARG HIS ASP n/a n/a
131 1KEL Kd = 52 nM AAH C13 H19 N2 O7 P c1cc(ccc1C....
132 1JGU - HBC C20 H21 N O c1ccc(cc1)....
133 2DDQ - HRB C17 H27 N3 O5 CCCCC[C@@H....
134 2DQU Ki = 50 nM CPD C28 H36 Cl2 F3 N6 O8 P CCNC(=O)N(....
135 2DQT Ki = 50 nM CPD C28 H36 Cl2 F3 N6 O8 P CCNC(=O)N(....
136 6MQC - ALA VAL GLY ILE GLY ALA VAL PHE n/a n/a
137 1JGL Kd = 2 nM EST C18 H24 O2 C[C@]12CC[....
138 1A0Q Ki = 27 nM HEP C15 H22 N O6 P CCCC[C@H](....
139 2Z93 Kd = 11.1 nM END C17 H24 O7 C1C=CCO[C@....
140 2Z92 Kd = 66.7 nM ENE C22 H30 O8 C1C=CCO[C@....
141 2R0W - ASP ALA GLU PHE ARG HIS ASP SER n/a n/a
142 5EOQ - LYS ARG GLU ALA ILE VAL LYS ALA ASP GLU n/a n/a
143 3EYS Kd = 3000 nM PCA PHE ARG HIS ASP SER n/a n/a
144 2IPU - ASP ALA GLU PHE ARG HIS ASP SER n/a n/a
145 2R0Z Kd = 3400 nM ALA LYS PHE ARG HIS ASP n/a n/a
146 6EV2 - BGC C6 H12 O6 C([C@@H]1[....
147 4YHY - M3L C9 H21 N2 O2 C[N+](C)(C....
148 3TWC - MAN AML MAN MAN MAN MAN MAN MAN MAN n/a n/a
149 6B3D - MAN MAN MAN MAN MAN MAN MAN n/a n/a
150 2V17 - THR ASP HIS GLY ALA GLU n/a n/a
151 1EAP - HEP C15 H22 N O6 P CCCC[C@H](....
152 6C5J Kd = 68.5 nM GP1 Z9M KDO KDO KDO n/a n/a
153 4M7J Kd = 0.781 uM KDA KDO KDO n/a n/a
154 6C5H Kd = 370 nM GP1 Z9M KDO KDO KDO n/a n/a
155 5T78 Kd = 43 nM NGA ALA PRO ASP THR ARG PRO ALA PRO n/a n/a
156 5T6P Kd = 880 nM ALA PRO ASP THR ARG PRO ALA PRO n/a n/a
157 4TUO - GLC GAL SIA NGA SIA n/a n/a
158 2HKF - LEU PRO GLY GLU GLU ASP LEU PRO GLY n/a n/a
159 1MFB - RAM MAN GLA ABE RAM MAN GLA n/a n/a
160 1MFD Kd = 4.9 uM MMA GLA ABE n/a n/a
161 1MFC - RAM MAN GLA ABE n/a n/a
162 1LO3 - AN1 C18 H16 O2 Cc1c2ccccc....
163 1LO0 - BC1 C19 H17 N3 O3 CN1c2ccccc....
164 1LO2 - OX1 C18 H16 O4 CC12c3cccc....
165 3BZ4 - EAG RAM RAM GLC RAM NAG RAM RAM GLC RAM n/a n/a
166 3C6S - RAM NAG RAM RAM RAM NAG RAM RAM RAM GLC GLC n/a n/a
167 6DWI - HD4 C13 H26 N O13 P CC(=O)N[C@....
168 1M7D Ka = 1700000 M^-1 MAG RAE RAM n/a n/a
169 1M7I Ka = 250000 M^-1 RAO NAG RAM RAM RAM n/a n/a
170 1PZ5 Kd = 4 uM MET ASP TRP ASN MET HIS ALA ALA n/a n/a
171 5TKK - ALA VAL GLY ILE GLY ALA VAL PHE n/a n/a
172 1XF2 - DT DT DT n/a n/a
173 6MQE - ALA VAL GLY ILE GLY ALA VAL PHE n/a n/a
174 6DF1 - LEU PTR LEU n/a n/a
175 6DZR - FLC C6 H5 O7 C(C(=O)[O-....
176 5ALB - TIQ C23 H28 F2 N6 O4 S CCCSc1nc(c....
177 5ALC - TIQ C23 H28 F2 N6 O4 S CCCSc1nc(c....
178 1NGP - NPA C8 H7 N O5 c1cc(c(cc1....
179 4ODV - GP1 Z9M n/a n/a
180 1KEG - DT 64T DT DT n/a n/a
181 1EHL - 5HT DT n/a n/a
182 1C1E - ENH C10 H5 Cl6 N O2 CN1C(=O)[C....
183 1CLY - NAG NON FUC GAL FUC n/a n/a
184 1CT8 Kd = 0.3 uM TAA C20 H21 Cl2 F3 N3 O8 P c1cc(ccc1C....
185 1CE1 - GLY THR SER SER PRO SER ALA ASP n/a n/a
186 6DW2 - HD4 C13 H26 N O13 P CC(=O)N[C@....
187 1T66 - FLU C20 H12 O5 c1ccc(c(c1....
188 3GHB - LYS GLY VAL ARG ILE GLY PRO GLY GLN ALA n/a n/a
189 2W65 - ALA CIR GLY LEU THR GLY ARG HYP GLY n/a n/a
190 5DYO - FLU C20 H12 O5 c1ccc(c(c1....
191 4UIN Kd = 24 nM QI9 C20 H24 N2 O2 COc1ccc2c(....
192 3V0W Kd = 32 nM KDO KDO GM0 GM0 GLC GMH GLC GLA GLC PA1 n/a n/a
193 3IFL - ASP ALA GLU PHE ARG HIS ASP n/a n/a
194 3IFO - ASP ALA GLU PHE ARG HIS ASP n/a n/a
195 2CGR Kd = 53 nM GAS C23 H20 N4 O2 c1ccc(cc1)....
196 1YNK - SC5 C18 H26 N4 O2 C[C@H](c1c....
197 1I7Z Kd = 0.4 uM COC C17 H21 N O4 C[N@]1[C@H....
198 2O5Z Kd = 110 mM ANO C19 H28 O2 C[C@]12CCC....
199 25C8 - GEP C19 H29 N2 O3 C[N+]1(CCC....
200 35C8 - NOX C18 H26 N2 O4 c1cc(ccc1C....
201 1FL3 Kd = 0.16 uM SPB C19 H19 N O3 c1ccc(cc1)....
202 3CFB - SPB C19 H19 N O3 c1ccc(cc1)....
203 1UB5 - SPB C19 H19 N O3 c1ccc(cc1)....
204 1IND Ka = 11000000000 M^-1 EOT C20 H28 N4 O9 S c1cc(ccc1C....
205 1ZEA Kd = 6 uM DVA DPR GLY DSN DGN DHI DTY DAS DSN n/a n/a
206 1MEX - RAC C18 H18 N2 O5 CN(C)C(=O)....
207 1UM5 - SS1 C8 H10 O C[C@@H](c1....
208 1UM4 - SH4 C17 H19 N O4 P C[C@@H](c1....
209 1VPO Kd = 0.00000145 M TES C19 H28 O2 C[C@]12CC[....
210 1C5C Kd = 110 nM TK4 C12 H11 N O7 S2 CC(=O)Nc1c....
211 2PCP Kd = 2 nM 1PC C17 H25 N c1ccc(cc1)....
212 1D6V Kd = 670 nM HOP C23 H27 N O4 c1ccc(cc1)....
213 1Q0Y Kd ~ 1 nM MOI C17 H19 N O3 C[N@]1CC[C....
214 6CDO - ALA VAL GLY ILE GLY ALA VAL PHE n/a n/a
215 6IDG Kd = 0.00000145 M 64T 5PY n/a n/a
216 4YHK ic50 = 4.6 nM 4CC C25 H25 N7 O3 [H]/N=C(c1....
217 4YHM ic50 = 4.6 nM 4CC C25 H25 N7 O3 [H]/N=C(c1....
218 4YHO ic50 = 2.6 nM 4CC C25 H25 N7 O3 [H]/N=C(c1....
219 4YHI ic50 = 4.6 nM 4CC C25 H25 N7 O3 [H]/N=C(c1....
220 3O6M Kd = 33 nM PRO LYS LEU GLU PRO TRP LYS HIS PRO n/a n/a
221 1IGJ Kd = 0.1 nM DGX C41 H64 O14 C[C@@H]1[C....
222 1UZ8 Kd = 10.75 uM MAG FUC GAL n/a n/a
223 4ODT - GP1 Z9M n/a n/a
224 1RUM - BEZ C7 H6 O2 c1ccc(cc1)....
225 1ND0 - DP4 C14 H23 N O Si C[N+]1(CCC....
226 3LEY - LEU LEU GLU LEU ASP LYS TRP ALA NH2 n/a n/a
227 1RUP - BEZ C7 H6 O2 c1ccc(cc1)....
228 1RU9 - BEZ C7 H6 O2 c1ccc(cc1)....
229 1RUL - BEZ C7 H6 O2 c1ccc(cc1)....
230 3LEX Kd = 6.44 nM LEU LEU GLU LEU ASP LYS TRP ALA NH2 n/a n/a
231 1RUK - BEZ C7 H6 O2 c1ccc(cc1)....
232 1NCW - BEZ C7 H6 O2 c1ccc(cc1)....
233 1RUA - BEZ C7 H6 O2 c1ccc(cc1)....
50% Homology Family (249)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 45 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 6N16 - ALA VAL GLY ILE GLY ALA VAL PHE n/a n/a
5 6MQR - ALA VAL GLY ILE GLY ALA VAL PHE n/a n/a
6 3QG6 ic50 = 0.73 nM TYR SER THR CYS TYR PHE ILE MET n/a n/a
7 3IF1 - NGA C8 H15 N O6 CC(=O)N[C@....
8 3IET Kd = 0.14 uM GLY THR LYS PRO PRO LEU GLU GLU LEU A2G n/a n/a
9 3PHQ - KDO C8 H14 O8 C1[C@H]([C....
10 2HRP - MET SER LEU PRO GLY ARG TRP LYS PRO LYS n/a n/a
11 5NBW - 8SK C20 H12 O c1ccc2c(c1....
12 6MSY - MAN MAN MAN MAN n/a n/a
13 3OAU - MAN MAN n/a n/a
14 6N35 - MAN C6 H12 O6 C([C@@H]1[....
15 6MUB - BMA MAN MAN MAN MAN n/a n/a
16 6MU3 - BMA MAN MAN MAN n/a n/a
17 3OAZ - 2M5 C8 H16 O6 C[C@@H]([C....
18 4RBP - KDO MAN MAN MAN MAN MAN n/a n/a
19 3OAY - BDF C6 H12 O6 C1[C@H]([C....
20 4OJF - ASP ALA GLU PHE ARG HIS ASP SER n/a n/a
21 5D6C - 57S C13 H26 N O13 P CC(=O)N[C@....
22 6DWA - HD4 C13 H26 N O13 P CC(=O)N[C@....
23 2BMK Kd = 2.4 uM PDD C11 H17 N2 O7 P Cc1c(c(c(c....
24 1WC7 - PP3 C11 H17 N2 O7 P Cc1c(c(c(c....
25 1WCB Kd = 26 nM PE1 C14 H24 N3 O7 P Cc1c(c(c(c....
26 1MJ7 Kd = 4.5 nM HAL C23 H29 N2 O7 P c1ccc(cc1)....
27 1MH5 Kd = 0.61 nM HAL C23 H29 N2 O7 P c1ccc(cc1)....
28 1MFA Kd = 9.1 uM MMA GLA ABE n/a n/a
29 3I9G Kd = 1.1 nM S1P C18 H38 N O5 P CCCCCCCCCC....
30 1F4X Kd = 2.6 uM MGS C12 H23 N O7 C[C@@H]1[C....
31 1AJ7 Kd = 135 uM NPE C11 H13 N O7 P c1cc(ccc1[....
32 1GAF Kd = 10 nM NPE C11 H13 N O7 P c1cc(ccc1[....
33 3CFD - SPB C19 H19 N O3 c1ccc(cc1)....
34 4JN2 - 4CC C25 H25 N7 O3 [H]/N=C(c1....
35 1U8M - GLU LEU ASP LYS TYR ALA SER n/a n/a
36 3IDG - ALA LEU ASP LYS TRP ASP n/a n/a
37 1TJG - GLU LEU ASP LYS TRP ALA SER n/a n/a
38 1U93 - GLU GLN ASP LYS TRP ALA SER n/a n/a
39 1U8H - ALA LEU ASP LYS TRP ALA SER n/a n/a
40 1U8Q - GLU LEU GLU LYS TRP ALA SER n/a n/a
41 3IDJ - GLU LEU ASP ORN TRP ALA SER n/a n/a
42 2F5B - GLU LEU ASP LYS TRP ALA SER n/a n/a
43 1U92 - GLU ALA ASP LYS TRP GLN SER n/a n/a
44 1U8I - GLU LEU ASP LYS TRP ALA ASN n/a n/a
45 1U95 - GLU LEU ASP HIS TRP ALA SER n/a n/a
46 1U8J - GLU LEU ASP LYS TRP ALA GLY n/a n/a
47 3IDI - ALA LEU ASP LYS TRP GLN ASN n/a n/a
48 3IDN - GLU LEU ASP HOX TRP ALA SER n/a n/a
49 1U91 - GLU ASN ASP LYS TRP ALA SER n/a n/a
50 3IDM - GLU LEU ASP NRG TRP ALA SER n/a n/a
51 1U8K - LEU GLU LEU ASP LYS TRP ALA SER LEU n/a n/a
52 2C1P - FNZ C18 H15 F N4 O c1cc(ccc1C....
53 2R2E - KDE C11 H18 O8 C=CCO[C@@]....
54 3SY0 - KDA KDO KDO n/a n/a
55 3OKL - KDA KDO n/a n/a
56 2R1Y Kd = 31 uM KDR KDO n/a n/a
57 2R2B - KDA KDO KDO n/a n/a
58 2G5B - PRO THR SER SER GLU GLN ILE n/a n/a
59 2R1X Kd = 16 uM KDA KDD n/a n/a
60 3OKK - KDA KDO n/a n/a
61 3OKE - KO2 C11 H18 O9 C=CCO[C@@]....
62 3OKN - KDA KDO KDO n/a n/a
63 3HZM Kd = 0.00000145 M KDO C8 H14 O8 C1[C@H]([C....
64 2R23 Kd = 190 uM KDA KO1 n/a n/a
65 1Q9W - GP1 GP4 KDO KDO KDO n/a n/a
66 3T65 - KDA KDO n/a n/a
67 2R1W Kd = 25 uM KDA KDB n/a n/a
68 3OKO - KDA KDO KDO n/a n/a
69 3HZV - KDA KDO KDO n/a n/a
70 3T4Y - KDO C8 H14 O8 C1[C@H]([C....
71 3OKD - KDO C8 H14 O8 C1[C@H]([C....
72 3T77 - KDA KDO n/a n/a
73 3HZY Kd = 10 uM KDA KDO KDO n/a n/a
74 3HZK Kd = 30 uM KDA KDO n/a n/a
75 2R2H - KO2 C11 H18 O9 C=CCO[C@@]....
76 3BPC Kd = 16 uM KDA KDB n/a n/a
77 4HGW Kd = 0.00000145 M KTU KDO n/a n/a
78 5XQW Kd = 1.6 nM 8EU C9 H12 N O5 P CCP(=O)(O)....
79 5TKJ - ALA VAL GLY ILE GLY ALA VAL PHE n/a n/a
80 6CDP - ALA VAL GLY ILE GLY ALA VAL PHE n/a n/a
81 6CDM - ALA VAL GLY ILE GLY ALA VAL PHE n/a n/a
82 1Y0L Kd ~ 1 nM HAN C14 H19 N3 O2 Cc1cc2c(cc....
83 1E4W Kd = 25 nM SER HIS PHE ASN GLU TYR GLU n/a n/a
84 3V52 - GLU PRO GLN ALA PRO TRP MET GLU n/a n/a
85 3UYR - GLU PRO GLN ALA PRO TRP MET GLU n/a n/a
86 3V4U - GLU PRO GLN ALA PRO TRP MET GLU GLN n/a n/a
87 3UO1 - GLU PRO GLN ALA PRO TRP MET GLU GLN n/a n/a
88 1F3D - TPM C12 H18 N3 c1cc(ccc1C....
89 2OK0 Kd = 0.2 nM DT DC n/a n/a
90 1MRF - DI C10 H13 N4 O7 P c1nc2c(n1[....
91 1MRD - IDP C10 H14 N4 O11 P2 c1nc2c(n1[....
92 1MRE - GDP C10 H15 N5 O11 P2 c1nc2c(n1[....
93 6UG7 - BGC GAL GLA NGA GAL SIA n/a n/a
94 6UG8 - BGC GAL GLA NGA GAL SIA n/a n/a
95 5MY4 - PCA PHE ARG HIS ASP SER GLY TYR GLU VAL n/a n/a
96 3FO0 - BZH C12 H14 N4 O3 c1cc2c(cc1....
97 3FO2 - BZH C12 H14 N4 O3 c1cc2c(cc1....
98 3FO1 - BZH C12 H14 N4 O3 c1cc2c(cc1....
99 5DTF - 5CT C10 H23 N3 O3 C(CCNC[C@H....
100 5MYO - PCA PHE ARG HIS ASP SER GLY TYR GLU VAL n/a n/a
101 1QYG - BCG C16 H19 N O4 C[N@]1[C@H....
102 1RIV - OBE C16 H19 N O5 C[N@H+]1[C....
103 1Q72 Kd = 0.00000145 M COC C17 H21 N O4 C[N@]1[C@H....
104 1RIU - RBE C15 H17 N O4 c1ccc(cc1)....
105 6OBD - ASN ASP THR SER GLN THR SER SER PRO SER OPE n/a n/a
106 3FN0 Kd ~ 40 uM TRP ASN TRP PHE ASP ILE THR ASN LYS n/a n/a
107 1S3K Kd = 0.24 uM NDG FUC GAL FUC n/a n/a
108 3EYV - NDG FUC GAL FUC n/a n/a
109 5I8C - ALA VAL GLY ILE GLY ALA VAL PHE LEU n/a n/a
110 2AJX - TGN C16 H22 N O5 P C[N@]1[C@H....
111 2AJZ - ECG C10 H17 N O3 C[N@]1[C@H....
112 2AK1 - BEZ C7 H6 O2 c1ccc(cc1)....
113 2AJV - COC C17 H21 N O4 C[N@]1[C@H....
114 2AJY - ECG C10 H17 N O3 C[N@]1[C@H....
115 5VH4 - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
116 1A4K Kd = 0.01 uM FRA C21 H23 N3 O7 CC(=O)Nc1c....
117 6DZN - AE3 C6 H14 O3 CCOCCOCCO
118 3IJH Kd = 100 uM KO2 C11 H18 O9 C=CCO[C@@]....
119 1YEE - PNB C13 H17 N2 O8 P c1cc(ccc1C....
120 1KN4 - PDE C13 H17 N2 O8 P C[C@@H](C(....
121 1YEG - BPN C7 H7 N O3 c1cc(ccc1C....
122 1YEK - NPO C6 H5 N O3 c1cc(ccc1[....
123 1YEI Kd = 35 nM PGG C12 H15 N2 O8 P c1cc(ccc1[....
124 1YEC - PNB C13 H17 N2 O8 P c1cc(ccc1C....
125 1YEJ Kd = 35 nM PNF C16 H23 N2 O8 P c1cc(ccc1[....
126 1YEF - PNC C14 H17 N3 O6 c1cc(ccc1C....
127 1KN2 - PNE C13 H17 N2 O8 P CC(C(=O)O)....
128 4OCX Kd = 3.6 pM MT1 C20 H23 N8 O5 CN(Cc1cnc2....
129 4S1D - 41M C16 H29 N5 O3 S C1[C@H]2[C....
130 1FLR Kd = 0.1 nM FLU C20 H12 O5 c1ccc(c(c1....
131 5EOR - ASP VAL GLN THR GLY ARG ARG PRO TYR GLU n/a n/a
132 5JOP - NAG GAL BGC GAL n/a n/a
133 3QCU - NKN C17 H35 O7 P CCCCCCCCCC....
134 4ONF - ASP ALA GLU PHE ARG HIS ASP n/a n/a
135 1KEL Kd = 52 nM AAH C13 H19 N2 O7 P c1cc(ccc1C....
136 1JGU - HBC C20 H21 N O c1ccc(cc1)....
137 2DDQ - HRB C17 H27 N3 O5 CCCCC[C@@H....
138 2DQU Ki = 50 nM CPD C28 H36 Cl2 F3 N6 O8 P CCNC(=O)N(....
139 2DQT Ki = 50 nM CPD C28 H36 Cl2 F3 N6 O8 P CCNC(=O)N(....
140 6MQC - ALA VAL GLY ILE GLY ALA VAL PHE n/a n/a
141 1JGL Kd = 2 nM EST C18 H24 O2 C[C@]12CC[....
142 1A0Q Ki = 27 nM HEP C15 H22 N O6 P CCCC[C@H](....
143 2Z93 Kd = 11.1 nM END C17 H24 O7 C1C=CCO[C@....
144 2Z92 Kd = 66.7 nM ENE C22 H30 O8 C1C=CCO[C@....
145 2R0W - ASP ALA GLU PHE ARG HIS ASP SER n/a n/a
146 5EOQ - LYS ARG GLU ALA ILE VAL LYS ALA ASP GLU n/a n/a
147 3EYS Kd = 3000 nM PCA PHE ARG HIS ASP SER n/a n/a
148 2IPU - ASP ALA GLU PHE ARG HIS ASP SER n/a n/a
149 2R0Z Kd = 3400 nM ALA LYS PHE ARG HIS ASP n/a n/a
150 6EV2 - BGC C6 H12 O6 C([C@@H]1[....
151 4YHY - M3L C9 H21 N2 O2 C[N+](C)(C....
152 3TV3 - MAN AML MAN MAN MAN MAN MAN MAN MAN n/a n/a
153 3TWC - MAN AML MAN MAN MAN MAN MAN MAN MAN n/a n/a
154 6B3D - MAN MAN MAN MAN MAN MAN MAN n/a n/a
155 2V17 - THR ASP HIS GLY ALA GLU n/a n/a
156 1EAP - HEP C15 H22 N O6 P CCCC[C@H](....
157 6C5J Kd = 68.5 nM GP1 Z9M KDO KDO KDO n/a n/a
158 4M7J Kd = 0.781 uM KDA KDO KDO n/a n/a
159 6C5H Kd = 370 nM GP1 Z9M KDO KDO KDO n/a n/a
160 5T78 Kd = 43 nM NGA ALA PRO ASP THR ARG PRO ALA PRO n/a n/a
161 5T6P Kd = 880 nM ALA PRO ASP THR ARG PRO ALA PRO n/a n/a
162 4TUO - GLC GAL SIA NGA SIA n/a n/a
163 1DL7 Kd = 0.32 uM NCH C11 H18 N2 O6 P C[N+](C)(C....
164 2HKF - LEU PRO GLY GLU GLU ASP LEU PRO GLY n/a n/a
165 1MFE - MAN GLA ABE n/a n/a
166 1MFB - RAM MAN GLA ABE RAM MAN GLA n/a n/a
167 1MFD Kd = 4.9 uM MMA GLA ABE n/a n/a
168 1MFC - RAM MAN GLA ABE n/a n/a
169 1LO3 - AN1 C18 H16 O2 Cc1c2ccccc....
170 1LO0 - BC1 C19 H17 N3 O3 CN1c2ccccc....
171 1LO2 - OX1 C18 H16 O4 CC12c3cccc....
172 3BZ4 - EAG RAM RAM GLC RAM NAG RAM RAM GLC RAM n/a n/a
173 3C6S - RAM NAG RAM RAM RAM NAG RAM RAM RAM GLC GLC n/a n/a
174 6DWI - HD4 C13 H26 N O13 P CC(=O)N[C@....
175 1M7D Ka = 1700000 M^-1 MAG RAE RAM n/a n/a
176 1M7I Ka = 250000 M^-1 RAO NAG RAM RAM RAM n/a n/a
177 1PZ5 Kd = 4 uM MET ASP TRP ASN MET HIS ALA ALA n/a n/a
178 5TKK - ALA VAL GLY ILE GLY ALA VAL PHE n/a n/a
179 2BJM Ka < 100000 M^-1 ANF C14 H10 O c1ccc2c(c1....
180 1A6V - NPC C14 H17 N2 O6 c1cc(c(cc1....
181 1OAU Kd = 20 nM DNF SER n/a n/a
182 1A6W - NIP C14 H16 I N2 O6 c1c(cc(c(c....
183 1XF2 - DT DT DT n/a n/a
184 2OMN - IPH C6 H6 O c1ccc(cc1)....
185 2YKL - NLD C17 H25 N3 O3 CCNC(=O)CC....
186 2YK1 Kd = 7.4 nM NCT C10 H14 N2 C[N@@]1CCC....
187 6MQE - ALA VAL GLY ILE GLY ALA VAL PHE n/a n/a
188 6DF1 - LEU PTR LEU n/a n/a
189 6DZR - FLC C6 H5 O7 C(C(=O)[O-....
190 5ALB - TIQ C23 H28 F2 N6 O4 S CCCSc1nc(c....
191 5ALC - TIQ C23 H28 F2 N6 O4 S CCCSc1nc(c....
192 1NGP - NPA C8 H7 N O5 c1cc(c(cc1....
193 4ODV - GP1 Z9M n/a n/a
194 1KEG - DT 64T DT DT n/a n/a
195 1EHL - 5HT DT n/a n/a
196 1C1E - ENH C10 H5 Cl6 N O2 CN1C(=O)[C....
197 1CLY - NAG NON FUC GAL FUC n/a n/a
198 1CT8 Kd = 0.3 uM TAA C20 H21 Cl2 F3 N3 O8 P c1cc(ccc1C....
199 1CE1 - GLY THR SER SER PRO SER ALA ASP n/a n/a
200 6DW2 - HD4 C13 H26 N O13 P CC(=O)N[C@....
201 1T66 - FLU C20 H12 O5 c1ccc(c(c1....
202 3GHB - LYS GLY VAL ARG ILE GLY PRO GLY GLN ALA n/a n/a
203 2W65 - ALA CIR GLY LEU THR GLY ARG HYP GLY n/a n/a
204 5DYO - FLU C20 H12 O5 c1ccc(c(c1....
205 4UIN Kd = 24 nM QI9 C20 H24 N2 O2 COc1ccc2c(....
206 3V0W Kd = 32 nM KDO KDO GM0 GM0 GLC GMH GLC GLA GLC PA1 n/a n/a
207 3IFL - ASP ALA GLU PHE ARG HIS ASP n/a n/a
208 3IFO - ASP ALA GLU PHE ARG HIS ASP n/a n/a
209 2CGR Kd = 53 nM GAS C23 H20 N4 O2 c1ccc(cc1)....
210 1YNK - SC5 C18 H26 N4 O2 C[C@H](c1c....
211 1I7Z Kd = 0.4 uM COC C17 H21 N O4 C[N@]1[C@H....
212 2O5Z Kd = 110 mM ANO C19 H28 O2 C[C@]12CCC....
213 25C8 - GEP C19 H29 N2 O3 C[N+]1(CCC....
214 35C8 - NOX C18 H26 N2 O4 c1cc(ccc1C....
215 1FL3 Kd = 0.16 uM SPB C19 H19 N O3 c1ccc(cc1)....
216 3CFB - SPB C19 H19 N O3 c1ccc(cc1)....
217 1UB5 - SPB C19 H19 N O3 c1ccc(cc1)....
218 1IND Ka = 11000000000 M^-1 EOT C20 H28 N4 O9 S c1cc(ccc1C....
219 1ZEA Kd = 6 uM DVA DPR GLY DSN DGN DHI DTY DAS DSN n/a n/a
220 1MEX - RAC C18 H18 N2 O5 CN(C)C(=O)....
221 1UM5 - SS1 C8 H10 O C[C@@H](c1....
222 1UM4 - SH4 C17 H19 N O4 P C[C@@H](c1....
223 1VPO Kd = 0.00000145 M TES C19 H28 O2 C[C@]12CC[....
224 1C5C Kd = 110 nM TK4 C12 H11 N O7 S2 CC(=O)Nc1c....
225 2PCP Kd = 2 nM 1PC C17 H25 N c1ccc(cc1)....
226 1D6V Kd = 670 nM HOP C23 H27 N O4 c1ccc(cc1)....
227 1Q0Y Kd ~ 1 nM MOI C17 H19 N O3 C[N@]1CC[C....
228 6CDO - ALA VAL GLY ILE GLY ALA VAL PHE n/a n/a
229 6IDG Kd = 0.00000145 M 64T 5PY n/a n/a
230 4YHK ic50 = 4.6 nM 4CC C25 H25 N7 O3 [H]/N=C(c1....
231 4YHM ic50 = 4.6 nM 4CC C25 H25 N7 O3 [H]/N=C(c1....
232 4YHO ic50 = 2.6 nM 4CC C25 H25 N7 O3 [H]/N=C(c1....
233 4YHI ic50 = 4.6 nM 4CC C25 H25 N7 O3 [H]/N=C(c1....
234 3O6M Kd = 33 nM PRO LYS LEU GLU PRO TRP LYS HIS PRO n/a n/a
235 1IGJ Kd = 0.1 nM DGX C41 H64 O14 C[C@@H]1[C....
236 1UZ8 Kd = 10.75 uM MAG FUC GAL n/a n/a
237 4ODT - GP1 Z9M n/a n/a
238 1RUM - BEZ C7 H6 O2 c1ccc(cc1)....
239 1ND0 - DP4 C14 H23 N O Si C[N+]1(CCC....
240 3LEY - LEU LEU GLU LEU ASP LYS TRP ALA NH2 n/a n/a
241 1RUP - BEZ C7 H6 O2 c1ccc(cc1)....
242 1RU9 - BEZ C7 H6 O2 c1ccc(cc1)....
243 1RUL - BEZ C7 H6 O2 c1ccc(cc1)....
244 3LEX Kd = 6.44 nM LEU LEU GLU LEU ASP LYS TRP ALA NH2 n/a n/a
245 1RUK - BEZ C7 H6 O2 c1ccc(cc1)....
246 1NCW - BEZ C7 H6 O2 c1ccc(cc1)....
247 1RUA - BEZ C7 H6 O2 c1ccc(cc1)....
248 6BE4 - NAG NAG NAG NAG NAG n/a n/a
249 6BE3 - NAG C8 H15 N O6 CC(=O)N[C@....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: SS1; Similar ligands found: 8
No: Ligand ECFP6 Tc MDL keys Tc
1 SS1 1 1
2 SS2 1 1
3 9RW 0.451613 0.666667
4 GRO 0.451613 0.666667
5 MNN 0.448276 0.615385
6 MXN 0.448276 0.615385
7 1DJ 0.433333 0.727273
8 56D 0.411765 0.6
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1UM5; Ligand: SS1; 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: 1um5.bio1) has 17 residues
No: Leader PDB Ligand Sequence Similarity
APoc FAQ
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