Receptor
PDB id Resolution Class Description Source Keywords
3FO1 2.2 Å NON-ENZYME: IMMUNE CRYSTAL STRUCTURE OF HAPTEN COMPLEX OF CATALYTIC ELIMINATION 13G5 (GLU(L39)ALA MUTANT) MUS MUSCULUS, HOMO SAPIENS IMMUNOGLOBULIN CATALYTIC ANTIBODY CHIMERIC FAB HAPTEN COMACID BASE CATALYSIS PROTON TRANSFER IMMUNOGLOBULIN DOMAINSYSTEM
Ref.: AN ASPARTATE AND A WATER MOLECULE MEDIATE EFFICIENT ACID-BASE CATALYSIS IN A TAILORED ANTIBODY POCKET. PROC.NATL.ACAD.SCI.USA V. 106 18539 2009
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
BZH B:401;
H:401;
Valid;
Valid;
none;
none;
submit data
262.265 C12 H14 N4 O3 c1cc2...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3FO2 2.18 Å NON-ENZYME: IMMUNE CRYSTAL STRUCTURE OF HAPTEN COMPLEX OF CATALYTIC ELIMINATION 13G5 (GLU(L39)GLN MUTANT) MUS MUSCULUS, HOMO SAPIENS IMMUNOGLOBULIN CATALYTIC ANTIBODY CHIMERIC FAB HAPTEN COMACID BASE CATALYSIS PROTON TRANSFER IMMUNOGLOBULIN DOMAINSYSTEM
Ref.: AN ASPARTATE AND A WATER MOLECULE MEDIATE EFFICIENT ACID-BASE CATALYSIS IN A TAILORED ANTIBODY POCKET. PROC.NATL.ACAD.SCI.USA V. 106 18539 2009
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 225 families.
1 3FO0 - BZH C12 H14 N4 O3 c1cc2c(cc1....
2 3FO2 - BZH C12 H14 N4 O3 c1cc2c(cc1....
3 3FO1 - BZH C12 H14 N4 O3 c1cc2c(cc1....
70% Homology Family (236)
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 = 0.000000064 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 = 0.000000064 M KDA KDO KDO n/a n/a
72 3HZK Kd = 0.3 M 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 = 0.000000064 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 = 0.0000123 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 6UCE - ALA VAL GLY ILE GLY ALA VAL PHE n/a n/a
108 6UCF - ALA VAL GLY ILE GLY ALA VAL PHE n/a n/a
109 2AJX - TGN C16 H22 N O5 P C[N@]1[C@H....
110 2AJZ - ECG C10 H17 N O3 C[N@]1[C@H....
111 2AK1 - BEZ C7 H6 O2 c1ccc(cc1)....
112 2AJV - COC C17 H21 N O4 C[N@]1[C@H....
113 2AJY - ECG C10 H17 N O3 C[N@]1[C@H....
114 5VH4 - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
115 1A4K Kd = 0.01 uM FRA C21 H23 N3 O7 CC(=O)Nc1c....
116 6DZN - AE3 C6 H14 O3 CCOCCOCCO
117 3IJH Kd = 100 uM KO2 C11 H18 O9 C=CCO[C@@]....
118 1YEE - PNB C13 H17 N2 O8 P c1cc(ccc1C....
119 1KN4 - PDE C13 H17 N2 O8 P C[C@@H](C(....
120 1YEG - BPN C7 H7 N O3 c1cc(ccc1C....
121 1YEK - NPO C6 H5 N O3 c1cc(ccc1[....
122 1YEI Kd = 35 nM PGG C12 H15 N2 O8 P c1cc(ccc1[....
123 1YEC - PNB C13 H17 N2 O8 P c1cc(ccc1C....
124 1YEJ Kd = 35 nM PNF C16 H23 N2 O8 P c1cc(ccc1[....
125 1YEF - PNC C14 H17 N3 O6 c1cc(ccc1C....
126 1KN2 - PNE C13 H17 N2 O8 P CC(C(=O)O)....
127 4OCX Kd ~ 3.6 pM MT1 C20 H23 N8 O5 CN(Cc1cnc2....
128 4S1D - 41M C16 H29 N5 O3 S C1[C@H]2[C....
129 1FLR Kd = 0.1 nM FLU C20 H12 O5 c1ccc(c(c1....
130 5JOP - NAG GAL BGC GAL n/a n/a
131 3QCU - NKN C17 H35 O7 P CCCCCCCCCC....
132 4ONF - ASP ALA GLU PHE ARG HIS ASP n/a n/a
133 1KEL Kd = 52 nM AAH C13 H19 N2 O7 P c1cc(ccc1C....
134 1JGU - HBC C20 H21 N O c1ccc(cc1)....
135 2DDQ - HRB C17 H27 N3 O5 CCCCC[C@@H....
136 2DQU Ki = 50 nM CPD C28 H36 Cl2 F3 N6 O8 P CCNC(=O)N(....
137 2DQT Ki = 50 nM CPD C28 H36 Cl2 F3 N6 O8 P CCNC(=O)N(....
138 6MQC - ALA VAL GLY ILE GLY ALA VAL PHE n/a n/a
139 1JGL Kd = 2 nM EST C18 H24 O2 C[C@]12CC[....
140 1A0Q Ki = 27 nM HEP C15 H22 N O6 P CCCC[C@H](....
141 2Z93 Kd = 11.1 nM END C17 H24 O7 C1C=CCO[C@....
142 2Z92 Kd = 0.8 nM ENE C22 H30 O8 C1C=CCO[C@....
143 2R0W - ASP ALA GLU PHE ARG HIS ASP SER n/a n/a
144 5EOQ - LYS ARG GLU ALA ILE VAL LYS ALA ASP GLU n/a n/a
145 3EYS Kd = 3000 nM PCA PHE ARG HIS ASP SER n/a n/a
146 2IPU - ASP ALA GLU PHE ARG HIS ASP SER n/a n/a
147 2R0Z Kd = 3400 nM ALA LYS PHE ARG HIS ASP n/a n/a
148 6EV2 - BGC C6 H12 O6 C([C@@H]1[....
149 4YHY - M3L C9 H21 N2 O2 C[N+](C)(C....
150 3TWC - MAN AML MAN MAN MAN MAN MAN MAN MAN n/a n/a
151 6B3D - MAN MAN MAN MAN MAN MAN MAN n/a n/a
152 2V17 - THR ASP HIS GLY ALA GLU n/a n/a
153 1EAP - HEP C15 H22 N O6 P CCCC[C@H](....
154 6C5J Kd = 68.5 nM GP1 Z9M KDO KDO KDO n/a n/a
155 4M7J Kd = 0.781 uM KDA KDO KDO n/a n/a
156 6C5H Kd = 370 nM GP1 Z9M KDO KDO KDO n/a n/a
157 5T78 Kd = 43 nM NGA ALA PRO ASP THR ARG PRO ALA PRO n/a n/a
158 5T6P Kd = 880 nM ALA PRO ASP THR ARG PRO ALA PRO n/a n/a
159 4TUO - GLC GAL SIA NGA SIA n/a n/a
160 2HKF - LEU PRO GLY GLU GLU ASP LEU PRO GLY n/a n/a
161 1MFB - RAM MAN GLA ABE RAM MAN GLA n/a n/a
162 1MFD Kd = 4.9 uM MMA GLA ABE n/a n/a
163 1MFC - RAM MAN GLA ABE n/a n/a
164 1LO3 - AN1 C18 H16 O2 Cc1c2ccccc....
165 1LO0 - BC1 C19 H17 N3 O3 CN1c2ccccc....
166 1LO2 - OX1 C18 H16 O4 CC12c3cccc....
167 3BZ4 - EAG RAM RAM GLC RAM NAG RAM RAM GLC RAM n/a n/a
168 3C6S - RAM NAG RAM RAM RAM NAG RAM RAM RAM GLC GLC n/a n/a
169 6DWI - HD4 C13 H26 N O13 P CC(=O)N[C@....
170 6UBI - ALA VAL GLY ILE GLY ALA VAL PHE n/a n/a
171 1M7D Ka = 1700000 M^-1 MAG RAE RAM n/a n/a
172 1M7I Ka = 250000 M^-1 RAO NAG RAM RAM RAM n/a n/a
173 1PZ5 Kd = 4 uM MET ASP TRP ASN MET HIS ALA ALA n/a n/a
174 5TKK - ALA VAL GLY ILE GLY ALA VAL PHE n/a n/a
175 1XF2 - DT DT DT n/a n/a
176 6MQE - ALA VAL GLY ILE GLY ALA VAL PHE n/a n/a
177 6DF1 - LEU PTR LEU n/a n/a
178 6DZR - FLC C6 H5 O7 C(C(=O)[O-....
179 5ALB - TIQ C23 H28 F2 N6 O4 S CCCSc1nc(c....
180 5ALC - TIQ C23 H28 F2 N6 O4 S CCCSc1nc(c....
181 1NGP - NPA C8 H7 N O5 c1cc(c(cc1....
182 4ODV - GP1 Z9M n/a n/a
183 1KEG - DT 64T DT DT n/a n/a
184 1EHL - 5HT DT n/a n/a
185 1C1E - ENH C10 H5 Cl6 N O2 CN1C(=O)[C....
186 1CLY - NAG NON FUC GAL FUC n/a n/a
187 1CT8 Kd = 0.3 uM TAA C20 H21 Cl2 F3 N3 O8 P c1cc(ccc1C....
188 1CE1 - GLY THR SER SER PRO SER ALA ASP n/a n/a
189 6DW2 - HD4 C13 H26 N O13 P CC(=O)N[C@....
190 1T66 - FLU C20 H12 O5 c1ccc(c(c1....
191 3GHB - LYS GLY VAL ARG ILE GLY PRO GLY GLN ALA n/a n/a
192 2W65 - ALA CIR GLY LEU THR GLY ARG HYP GLY n/a n/a
193 5DYO - FLU C20 H12 O5 c1ccc(c(c1....
194 4UIN Kd = 24 nM QI9 C20 H24 N2 O2 COc1ccc2c(....
195 3V0W Kd = 32 nM KDO KDO GM0 GM0 GLC GMH GLC GLA GLC PA1 n/a n/a
196 3IFL - ASP ALA GLU PHE ARG HIS ASP n/a n/a
197 3IFO - ASP ALA GLU PHE ARG HIS ASP n/a n/a
198 2CGR Kd = 53 nM GAS C23 H20 N4 O2 c1ccc(cc1)....
199 1YNK - SC5 C18 H26 N4 O2 C[C@H](c1c....
200 1I7Z Kd = 0.4 uM COC C17 H21 N O4 C[N@]1[C@H....
201 2O5Z Kd = 110 mM ANO C19 H28 O2 C[C@]12CCC....
202 25C8 - GEP C19 H29 N2 O3 C[N+]1(CCC....
203 35C8 - NOX C18 H26 N2 O4 c1cc(ccc1C....
204 1FL3 Kd = 0.16 uM SPB C19 H19 N O3 c1ccc(cc1)....
205 3CFB - SPB C19 H19 N O3 c1ccc(cc1)....
206 1UB5 - SPB C19 H19 N O3 c1ccc(cc1)....
207 1IND Ka = 11000000000 M^-1 EOT C20 H28 N4 O9 S c1cc(ccc1C....
208 1ZEA Kd = 6 uM DVA DPR GLY DSN DGN DHI DTY DAS DSN n/a n/a
209 1MEX - RAC C18 H18 N2 O5 CN(C)C(=O)....
210 1UM5 - SS1 C8 H10 O C[C@@H](c1....
211 1UM4 - SH4 C17 H19 N O4 P C[C@@H](c1....
212 1VPO Kd = 0.000000064 M TES C19 H28 O2 C[C@]12CC[....
213 1C5C Kd = 110 nM TK4 C12 H11 N O7 S2 CC(=O)Nc1c....
214 2PCP Kd = 2 nM 1PC C17 H25 N c1ccc(cc1)....
215 1D6V Kd = 670 nM HOP C23 H27 N O4 c1ccc(cc1)....
216 1Q0Y Kd ~ 1 nM MOI C17 H19 N O3 C[N@]1CC[C....
217 6CDO - ALA VAL GLY ILE GLY ALA VAL PHE n/a n/a
218 6IDG Kd = 0.000000064 M 64T 5PY n/a n/a
219 4YHK ic50 = 4.6 nM 4CC C25 H25 N7 O3 [H]/N=C(c1....
220 4YHM Kd = 173 pM 4CC C25 H25 N7 O3 [H]/N=C(c1....
221 4YHO Kd = 18 pM 4CC C25 H25 N7 O3 [H]/N=C(c1....
222 4YHI ic50 = 4.6 nM 4CC C25 H25 N7 O3 [H]/N=C(c1....
223 3O6M Kd = 33 nM PRO LYS LEU GLU PRO TRP LYS HIS PRO n/a n/a
224 1IGJ Kd = 0.1 nM DGX C41 H64 O14 C[C@@H]1[C....
225 1UZ8 Ka = 93000 M^-1 MAG FUC GAL n/a n/a
226 4ODT - GP1 Z9M n/a n/a
227 1RUM - BEZ C7 H6 O2 c1ccc(cc1)....
228 1ND0 - DP4 C14 H23 N O Si C[N+]1(CCC....
229 3LEY - LEU LEU GLU LEU ASP LYS TRP ALA NH2 n/a n/a
230 1RUP - BEZ C7 H6 O2 c1ccc(cc1)....
231 1RU9 - BEZ C7 H6 O2 c1ccc(cc1)....
232 1RUL - BEZ C7 H6 O2 c1ccc(cc1)....
233 3LEX Kd = 6.44 nM LEU LEU GLU LEU ASP LYS TRP ALA NH2 n/a n/a
234 1RUK - BEZ C7 H6 O2 c1ccc(cc1)....
235 1NCW - BEZ C7 H6 O2 c1ccc(cc1)....
236 1RUA - BEZ C7 H6 O2 c1ccc(cc1)....
50% Homology Family (253)
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 = 0.000000064 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 = 0.000000064 M KDA KDO KDO n/a n/a
74 3HZK Kd = 0.3 M 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 = 0.000000064 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 = 0.0000123 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 6UCE - ALA VAL GLY ILE GLY ALA VAL PHE n/a n/a
111 6UCF - ALA VAL GLY ILE GLY ALA VAL PHE n/a n/a
112 2AJX - TGN C16 H22 N O5 P C[N@]1[C@H....
113 2AJZ - ECG C10 H17 N O3 C[N@]1[C@H....
114 2AK1 - BEZ C7 H6 O2 c1ccc(cc1)....
115 2AJV - COC C17 H21 N O4 C[N@]1[C@H....
116 2AJY - ECG C10 H17 N O3 C[N@]1[C@H....
117 5VH4 - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
118 1A4K Kd = 0.01 uM FRA C21 H23 N3 O7 CC(=O)Nc1c....
119 6DZN - AE3 C6 H14 O3 CCOCCOCCO
120 3IJH Kd = 100 uM KO2 C11 H18 O9 C=CCO[C@@]....
121 1YEE - PNB C13 H17 N2 O8 P c1cc(ccc1C....
122 1KN4 - PDE C13 H17 N2 O8 P C[C@@H](C(....
123 1YEG - BPN C7 H7 N O3 c1cc(ccc1C....
124 1YEK - NPO C6 H5 N O3 c1cc(ccc1[....
125 1YEI Kd = 35 nM PGG C12 H15 N2 O8 P c1cc(ccc1[....
126 1YEC - PNB C13 H17 N2 O8 P c1cc(ccc1C....
127 1YEJ Kd = 35 nM PNF C16 H23 N2 O8 P c1cc(ccc1[....
128 1YEF - PNC C14 H17 N3 O6 c1cc(ccc1C....
129 1KN2 - PNE C13 H17 N2 O8 P CC(C(=O)O)....
130 4OCX Kd ~ 3.6 pM MT1 C20 H23 N8 O5 CN(Cc1cnc2....
131 4S1D - 41M C16 H29 N5 O3 S C1[C@H]2[C....
132 1FLR Kd = 0.1 nM FLU C20 H12 O5 c1ccc(c(c1....
133 5EOR - ASP VAL GLN THR GLY ARG ARG PRO TYR GLU n/a n/a
134 5JOP - NAG GAL BGC GAL n/a n/a
135 3QCU - NKN C17 H35 O7 P CCCCCCCCCC....
136 4ONF - ASP ALA GLU PHE ARG HIS ASP n/a n/a
137 1KEL Kd = 52 nM AAH C13 H19 N2 O7 P c1cc(ccc1C....
138 1JGU - HBC C20 H21 N O c1ccc(cc1)....
139 2DDQ - HRB C17 H27 N3 O5 CCCCC[C@@H....
140 2DQU Ki = 50 nM CPD C28 H36 Cl2 F3 N6 O8 P CCNC(=O)N(....
141 2DQT Ki = 50 nM CPD C28 H36 Cl2 F3 N6 O8 P CCNC(=O)N(....
142 6MQC - ALA VAL GLY ILE GLY ALA VAL PHE n/a n/a
143 1JGL Kd = 2 nM EST C18 H24 O2 C[C@]12CC[....
144 1A0Q Ki = 27 nM HEP C15 H22 N O6 P CCCC[C@H](....
145 2Z93 Kd = 11.1 nM END C17 H24 O7 C1C=CCO[C@....
146 2Z92 Kd = 0.8 nM ENE C22 H30 O8 C1C=CCO[C@....
147 2R0W - ASP ALA GLU PHE ARG HIS ASP SER n/a n/a
148 5EOQ - LYS ARG GLU ALA ILE VAL LYS ALA ASP GLU n/a n/a
149 3EYS Kd = 3000 nM PCA PHE ARG HIS ASP SER n/a n/a
150 2IPU - ASP ALA GLU PHE ARG HIS ASP SER n/a n/a
151 2R0Z Kd = 3400 nM ALA LYS PHE ARG HIS ASP n/a n/a
152 6EV2 - BGC C6 H12 O6 C([C@@H]1[....
153 4YHY - M3L C9 H21 N2 O2 C[N+](C)(C....
154 3TV3 - MAN AML MAN MAN MAN MAN MAN MAN MAN n/a n/a
155 3TWC - MAN AML MAN MAN MAN MAN MAN MAN MAN n/a n/a
156 6B3D - MAN MAN MAN MAN MAN MAN MAN n/a n/a
157 2V17 - THR ASP HIS GLY ALA GLU n/a n/a
158 1EAP - HEP C15 H22 N O6 P CCCC[C@H](....
159 6C5J Kd = 68.5 nM GP1 Z9M KDO KDO KDO n/a n/a
160 4M7J Kd = 0.781 uM KDA KDO KDO n/a n/a
161 6C5H Kd = 370 nM GP1 Z9M KDO KDO KDO n/a n/a
162 5T78 Kd = 43 nM NGA ALA PRO ASP THR ARG PRO ALA PRO n/a n/a
163 5T6P Kd = 880 nM ALA PRO ASP THR ARG PRO ALA PRO n/a n/a
164 4TUO - GLC GAL SIA NGA SIA n/a n/a
165 1DL7 Kd = 0.32 uM NCH C11 H18 N2 O6 P C[N+](C)(C....
166 2HKF - LEU PRO GLY GLU GLU ASP LEU PRO GLY n/a n/a
167 1MFE - MAN GLA ABE n/a n/a
168 1MFB - RAM MAN GLA ABE RAM MAN GLA n/a n/a
169 1MFD Kd = 4.9 uM MMA GLA ABE n/a n/a
170 1MFC - RAM MAN GLA ABE n/a n/a
171 1LO3 - AN1 C18 H16 O2 Cc1c2ccccc....
172 1LO0 - BC1 C19 H17 N3 O3 CN1c2ccccc....
173 1LO2 - OX1 C18 H16 O4 CC12c3cccc....
174 3BZ4 - EAG RAM RAM GLC RAM NAG RAM RAM GLC RAM n/a n/a
175 3C6S - RAM NAG RAM RAM RAM NAG RAM RAM RAM GLC GLC n/a n/a
176 6DWI - HD4 C13 H26 N O13 P CC(=O)N[C@....
177 6UBI - ALA VAL GLY ILE GLY ALA VAL PHE n/a n/a
178 1M7D Ka = 1700000 M^-1 MAG RAE RAM n/a n/a
179 1M7I Ka = 250000 M^-1 RAO NAG RAM RAM RAM n/a n/a
180 1PZ5 Kd = 4 uM MET ASP TRP ASN MET HIS ALA ALA n/a n/a
181 5TKK - ALA VAL GLY ILE GLY ALA VAL PHE n/a n/a
182 2BJM Ka < 100000 M^-1 ANF C14 H10 O c1ccc2c(c1....
183 1A6V - NPC C14 H17 N2 O6 c1cc(c(cc1....
184 1OAU Kd = 20 nM DNF SER n/a n/a
185 1A6W - NIP C14 H16 I N2 O6 c1c(cc(c(c....
186 1XF2 - DT DT DT n/a n/a
187 2OMN - IPH C6 H6 O c1ccc(cc1)....
188 2YKL - NLD C17 H25 N3 O3 CCNC(=O)CC....
189 2YK1 Kd = 7.4 nM NCT C10 H14 N2 C[N@@]1CCC....
190 6MQE - ALA VAL GLY ILE GLY ALA VAL PHE n/a n/a
191 6DF1 - LEU PTR LEU n/a n/a
192 6DZR - FLC C6 H5 O7 C(C(=O)[O-....
193 5ALB - TIQ C23 H28 F2 N6 O4 S CCCSc1nc(c....
194 5ALC - TIQ C23 H28 F2 N6 O4 S CCCSc1nc(c....
195 1NGP - NPA C8 H7 N O5 c1cc(c(cc1....
196 4ODV - GP1 Z9M n/a n/a
197 1KEG - DT 64T DT DT n/a n/a
198 1EHL - 5HT DT n/a n/a
199 1C1E - ENH C10 H5 Cl6 N O2 CN1C(=O)[C....
200 1CLY - NAG NON FUC GAL FUC n/a n/a
201 1CT8 Kd = 0.3 uM TAA C20 H21 Cl2 F3 N3 O8 P c1cc(ccc1C....
202 1CE1 - GLY THR SER SER PRO SER ALA ASP n/a n/a
203 6DW2 - HD4 C13 H26 N O13 P CC(=O)N[C@....
204 1T66 - FLU C20 H12 O5 c1ccc(c(c1....
205 3GHB - LYS GLY VAL ARG ILE GLY PRO GLY GLN ALA n/a n/a
206 2W65 - ALA CIR GLY LEU THR GLY ARG HYP GLY n/a n/a
207 5DYO - FLU C20 H12 O5 c1ccc(c(c1....
208 4UIN Kd = 24 nM QI9 C20 H24 N2 O2 COc1ccc2c(....
209 3V0W Kd = 32 nM KDO KDO GM0 GM0 GLC GMH GLC GLA GLC PA1 n/a n/a
210 3IFL - ASP ALA GLU PHE ARG HIS ASP n/a n/a
211 3IFO - ASP ALA GLU PHE ARG HIS ASP n/a n/a
212 2CGR Kd = 53 nM GAS C23 H20 N4 O2 c1ccc(cc1)....
213 1YNK - SC5 C18 H26 N4 O2 C[C@H](c1c....
214 1I7Z Kd = 0.4 uM COC C17 H21 N O4 C[N@]1[C@H....
215 2O5Z Kd = 110 mM ANO C19 H28 O2 C[C@]12CCC....
216 25C8 - GEP C19 H29 N2 O3 C[N+]1(CCC....
217 35C8 - NOX C18 H26 N2 O4 c1cc(ccc1C....
218 1FL3 Kd = 0.16 uM SPB C19 H19 N O3 c1ccc(cc1)....
219 3CFB - SPB C19 H19 N O3 c1ccc(cc1)....
220 1UB5 - SPB C19 H19 N O3 c1ccc(cc1)....
221 6LRA Kd = 0.41 uM VAL GLN ILE ILE ASN LYS n/a n/a
222 1IND Ka = 11000000000 M^-1 EOT C20 H28 N4 O9 S c1cc(ccc1C....
223 1ZEA Kd = 6 uM DVA DPR GLY DSN DGN DHI DTY DAS DSN n/a n/a
224 1MEX - RAC C18 H18 N2 O5 CN(C)C(=O)....
225 1UM5 - SS1 C8 H10 O C[C@@H](c1....
226 1UM4 - SH4 C17 H19 N O4 P C[C@@H](c1....
227 1VPO Kd = 0.000000064 M TES C19 H28 O2 C[C@]12CC[....
228 1C5C Kd = 110 nM TK4 C12 H11 N O7 S2 CC(=O)Nc1c....
229 2PCP Kd = 2 nM 1PC C17 H25 N c1ccc(cc1)....
230 1D6V Kd = 670 nM HOP C23 H27 N O4 c1ccc(cc1)....
231 1Q0Y Kd ~ 1 nM MOI C17 H19 N O3 C[N@]1CC[C....
232 6CDO - ALA VAL GLY ILE GLY ALA VAL PHE n/a n/a
233 6IDG Kd = 0.000000064 M 64T 5PY n/a n/a
234 4YHK ic50 = 4.6 nM 4CC C25 H25 N7 O3 [H]/N=C(c1....
235 4YHM Kd = 173 pM 4CC C25 H25 N7 O3 [H]/N=C(c1....
236 4YHO Kd = 18 pM 4CC C25 H25 N7 O3 [H]/N=C(c1....
237 4YHI ic50 = 4.6 nM 4CC C25 H25 N7 O3 [H]/N=C(c1....
238 3O6M Kd = 33 nM PRO LYS LEU GLU PRO TRP LYS HIS PRO n/a n/a
239 1IGJ Kd = 0.1 nM DGX C41 H64 O14 C[C@@H]1[C....
240 1UZ8 Ka = 93000 M^-1 MAG FUC GAL n/a n/a
241 4ODT - GP1 Z9M n/a n/a
242 1RUM - BEZ C7 H6 O2 c1ccc(cc1)....
243 1ND0 - DP4 C14 H23 N O Si C[N+]1(CCC....
244 3LEY - LEU LEU GLU LEU ASP LYS TRP ALA NH2 n/a n/a
245 1RUP - BEZ C7 H6 O2 c1ccc(cc1)....
246 1RU9 - BEZ C7 H6 O2 c1ccc(cc1)....
247 1RUL - BEZ C7 H6 O2 c1ccc(cc1)....
248 3LEX Kd = 6.44 nM LEU LEU GLU LEU ASP LYS TRP ALA NH2 n/a n/a
249 1RUK - BEZ C7 H6 O2 c1ccc(cc1)....
250 1NCW - BEZ C7 H6 O2 c1ccc(cc1)....
251 1RUA - BEZ C7 H6 O2 c1ccc(cc1)....
252 6BE4 - NAG NAG NAG NAG NAG n/a n/a
253 6BE3 - NAG C8 H15 N O6 CC(=O)N[C@....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: BZH; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 BZH 1 1
2 K8V 0.476923 0.615385
3 SPB 0.422535 0.615385
Similar Ligands (3D)
Ligand no: 1; Ligand: BZH; Similar ligands found: 77
No: Ligand Similarity coefficient
1 88S 0.9235
2 576 0.9157
3 55H 0.9099
4 2JP 0.9083
5 1YW 0.9047
6 53N 0.9028
7 32F 0.9013
8 9B2 0.8972
9 3GG 0.8963
10 1UW 0.8957
11 F41 0.8938
12 SAB 0.8929
13 KWD 0.8926
14 LIT 0.8920
15 5MX 0.8916
16 BTO 0.8912
17 Y0R 0.8906
18 W2E 0.8905
19 0HD 0.8903
20 9AW 0.8900
21 OYQ 0.8895
22 2B2 0.8884
23 F38 0.8877
24 PW8 0.8864
25 077 0.8861
26 1VG 0.8861
27 FDZ 0.8857
28 NCH 0.8854
29 RZ5 0.8852
30 72H 0.8851
31 0S0 0.8826
32 97Z 0.8822
33 KWK 0.8821
34 6NF 0.8813
35 K3T 0.8810
36 Z8R 0.8807
37 86B 0.8803
38 JV8 0.8799
39 S16 0.8798
40 CVF 0.8793
41 SAQ 0.8789
42 82E 0.8788
43 M16 0.8758
44 2UV 0.8748
45 HAU 0.8748
46 ENY 0.8747
47 AU6 0.8740
48 JV5 0.8734
49 TFX 0.8728
50 HDI 0.8728
51 88W 0.8718
52 7KE 0.8718
53 HTK 0.8709
54 17W 0.8706
55 745 0.8690
56 AZB 0.8675
57 LZ3 0.8663
58 RZ8 0.8662
59 GJE 0.8661
60 KKH 0.8644
61 JZJ 0.8644
62 U1T 0.8643
63 JPW 0.8633
64 4BG 0.8629
65 675 0.8626
66 NZO 0.8619
67 4WA 0.8616
68 JP8 0.8616
69 U32 0.8615
70 2ZT 0.8614
71 D9Q 0.8613
72 RF1 0.8609
73 TRP GLY 0.8583
74 8VJ 0.8563
75 CKR 0.8560
76 A46 0.8549
77 KC8 0.8547
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3FO2; Ligand: BZH; 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: 3fo2.bio1) has 17 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 3FO2; Ligand: BZH; 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: 3fo2.bio1) has 16 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 3FO2; Ligand: BZH; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 3fo2.bio2) has 17 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 3FO2; Ligand: BZH; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 3fo2.bio2) has 16 residues
No: Leader PDB Ligand Sequence Similarity
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