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Receptor
PDB id Resolution Class Description Source Keywords
2BMK 2.3 Å NON-ENZYME: IMMUNE FAB FRAGMENT OF PLP-DEPENDENT CATALYTIC ANTIBODY 15A9 IN COMPLEX WITH PHOSPHOPYRIDOXYL-D-ALANINE MUS MUSCULUS CATALYTIC ANTIBODY TRANSAMINATION PYRIDOXAL-PHOSPHATE HAPTEN PHOSPHOPYRIDOXYL-L-LYSINE IMMUNE SYSTEM
Ref.: STRUCTURAL BASIS FOR D-AMINO ACID TRANSAMINATION BY THE PYRIDOXAL 5'-PHOSPHATE-DEPENDENT CATALYTIC ANTIBODY 15A9. J.BIOL.CHEM. V. 281 23969 2006
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
IOD B:1215;
B:1216;
B:1218;
H:1215;
H:1216;
H:1217;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
submit data
126.904 I [I-]
PDD B:1217;
L:1215;
Valid;
Valid;
none;
none;
Kd = 2.4 uM
320.236 C11 H17 N2 O7 P Cc1c(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1WCB 2.5 Å NON-ENZYME: IMMUNE PLP-DEPENDENT CATALYTIC ANTIBODY 15A9 IN COMPLEX WITH ITS HAPTEN MUS MUSCULUS CATALYTIC ANTIBODY TRANSAMINATION PYRIDOXAL-PHOSPHATE HAPTEN PHOSPHOPYRIDOXYL-L-LYSINE IMMUNE SYSTEM
Ref.: STRUCTURAL BASIS FOR D-AMINO ACID TRANSAMINATION BY THE PYRIDOXAL- 5' -PHOSPHATE - DEPENDENT CATALYTIC ANTIBODY 15A9. J.BIOL.CHEM. V. 281 23969 2006
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 208 families.
1 2BMK Kd = 2.4 uM PDD C11 H17 N2 O7 P Cc1c(c(c(c....
2 1WC7 - PP3 C11 H17 N2 O7 P Cc1c(c(c(c....
3 1WCB Kd = 26 nM PE1 C14 H24 N3 O7 P Cc1c(c(c(c....
70% Homology Family (222)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 62 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 6MSY - MAN MAN MAN MAN n/a n/a
11 3OAU - MAN MAN n/a n/a
12 6N35 - MAN C6 H12 O6 C([C@@H]1[....
13 6MUB - BMA MAN MAN MAN MAN n/a n/a
14 6MU3 - BMA MAN MAN MAN n/a n/a
15 3OAZ - 2M5 C8 H16 O6 C[C@@H]([C....
16 4RBP - KDO MAN MAN MAN MAN MAN n/a n/a
17 3OAY - BDF C6 H12 O6 C1[C@H]([C....
18 4OJF - ASP ALA GLU PHE ARG HIS ASP SER n/a n/a
19 4M7J Kd = 0.781 uM KDA KDO KDO n/a n/a
20 5D6C - 57S C13 H26 N O13 P CC(=O)N[C@....
21 6DWA - HD4 C13 H26 N O13 P CC(=O)N[C@....
22 2BMK Kd = 2.4 uM PDD C11 H17 N2 O7 P Cc1c(c(c(c....
23 1WC7 - PP3 C11 H17 N2 O7 P Cc1c(c(c(c....
24 1WCB Kd = 26 nM PE1 C14 H24 N3 O7 P Cc1c(c(c(c....
25 1MJ7 Kd = 4.5 nM HAL C23 H29 N2 O7 P c1ccc(cc1)....
26 1MH5 Kd = 0.61 nM HAL C23 H29 N2 O7 P c1ccc(cc1)....
27 3I9G Kd = 1.1 nM S1P C18 H38 N O5 P CCCCCCCCCC....
28 1AJ7 Kd = 135 uM NPE C11 H13 N O7 P c1cc(ccc1[....
29 1GAF Kd = 10 nM NPE C11 H13 N O7 P c1cc(ccc1[....
30 3CFD - SPB C19 H19 N O3 c1ccc(cc1)....
31 4JN2 - C24 C27 H29 N7 O3 CCOC(=O)CC....
32 1U8M - GLU LEU ASP LYS TYR ALA SER n/a n/a
33 3IDG - ALA LEU ASP LYS TRP ASP n/a n/a
34 1TJG - GLU LEU ASP LYS TRP ALA SER n/a n/a
35 1U93 - GLU GLN ASP LYS TRP ALA SER n/a n/a
36 1U8H - ALA LEU ASP LYS TRP ALA SER n/a n/a
37 1U8Q - GLU LEU GLU LYS TRP ALA SER n/a n/a
38 3IDJ - GLU LEU ASP ORN TRP ALA SER n/a n/a
39 2F5B - GLU LEU ASP LYS TRP ALA SER n/a n/a
40 1U92 - GLU ALA ASP LYS TRP GLN SER n/a n/a
41 1U8I - GLU LEU ASP LYS TRP ALA ASN n/a n/a
42 1U95 - GLU LEU ASP HIS TRP ALA SER n/a n/a
43 1U8J - GLU LEU ASP LYS TRP ALA GLY n/a n/a
44 3IDI - ALA LEU ASP LYS TRP GLN ASN n/a n/a
45 3IDN - GLU LEU ASP HOX TRP ALA SER n/a n/a
46 1U91 - GLU ASN ASP LYS TRP ALA SER n/a n/a
47 3IDM - GLU LEU ASP NRG TRP ALA SER n/a n/a
48 1U8K - LEU GLU LEU ASP LYS TRP ALA SER LEU n/a n/a
49 2C1P - FNZ C18 H15 F N4 O c1cc(ccc1C....
50 2R2E - KDE C11 H18 O8 C=CCO[C@@]....
51 3SY0 - KDA KDO KDO n/a n/a
52 3OKL - KDA KDO n/a n/a
53 2R1Y Kd = 31 uM KDR KDO n/a n/a
54 2R2B - KDA KDO KDO n/a n/a
55 2G5B - PRO THR SER SER GLU GLN ILE n/a n/a
56 2R1X Kd = 16 uM KDD KDA n/a n/a
57 3OKK - KDA KDO n/a n/a
58 3OKE - KO2 C11 H18 O9 C=CCO[C@@]....
59 3OKN - KDO KDO KDA n/a n/a
60 3HZM Kd = 0.00000145 M KDO C8 H14 O8 C1[C@H]([C....
61 2R23 Kd = 190 uM KO1 KDA n/a n/a
62 1Q9W - KDO KDO KDO n/a n/a
63 3T65 - KDA KDO n/a n/a
64 2R1W Kd = 25 uM KDB KDA n/a n/a
65 3OKO - KDA KDO KDO n/a n/a
66 3HZV - KDA KDO KDO n/a n/a
67 3T4Y - KDO C8 H14 O8 C1[C@H]([C....
68 3OKD - KDO C8 H14 O8 C1[C@H]([C....
69 3T77 - KDA KDO n/a n/a
70 3HZY Kd = 10 uM KDA KDO KDO n/a n/a
71 3HZK Kd = 30 uM KDA KDO n/a n/a
72 2R2H - KO2 C11 H18 O9 C=CCO[C@@]....
73 3BPC Kd = 16 uM KDB KDA n/a n/a
74 4HGW Kd = 0.00000145 M KTU KDO n/a n/a
75 5XQW Kd = 1.6 nM 8EU C9 H12 N O5 P CCP(=O)(O)....
76 5TKJ - ALA VAL GLY ILE GLY ALA VAL PHE n/a n/a
77 6CDP - ALA VAL GLY ILE GLY ALA VAL PHE n/a n/a
78 6CDM - ALA VAL GLY ILE GLY ALA VAL PHE n/a n/a
79 1Y0L Kd ~ 1 nM HAN C14 H19 N3 O2 Cc1cc2c(cc....
80 1E4W Kd = 25 nM SER HIS PHE ASN GLU TYR GLU n/a n/a
81 3V52 - GLU PRO GLN ALA PRO TRP MET GLU n/a n/a
82 3UYR - GLU PRO GLN ALA PRO TRP MET GLU n/a n/a
83 3V4U - GLU PRO GLN ALA PRO TRP MET GLU GLN n/a n/a
84 3UO1 - GLU PRO GLN ALA PRO TRP MET GLU GLN n/a n/a
85 1F3D - TPM C12 H18 N3 c1cc(ccc1C....
86 2OK0 Kd = 0.2 nM DT DC n/a n/a
87 1MRF - DI C10 H13 N4 O7 P c1nc2c(n1[....
88 1MRD - IDP C10 H14 N4 O11 P2 c1nc2c(n1[....
89 1MRE - GDP C10 H15 N5 O11 P2 c1nc2c(n1[....
90 5MY4 - PCA PHE ARG HIS ASP SER GLY TYR GLU VAL n/a n/a
91 3FO0 - BZH C12 H14 N4 O3 c1cc2c(cc1....
92 3FO2 - BZH C12 H14 N4 O3 c1cc2c(cc1....
93 3FO1 - BZH C12 H14 N4 O3 c1cc2c(cc1....
94 5MYO - PCA PHE ARG HIS ASP SER GLY TYR GLU VAL n/a n/a
95 1QYG - BCG C16 H19 N O4 C[N@]1[C@H....
96 1RIV - OBE C16 H19 N O5 C[N@H+]1[C....
97 1Q72 Kd = 0.00000145 M COC C17 H21 N O4 C[N@]1[C@H....
98 1RIU - RBE C15 H17 N O4 c1ccc(cc1)....
99 3FN0 Kd ~ 40 uM TRP ASN TRP PHE ASP ILE THR ASN LYS n/a n/a
100 1S3K Kd = 0.24 uM FUC GAL NDG FUC n/a n/a
101 3EYV - FUC GAL NDG FUC n/a n/a
102 5I8C - ALA VAL GLY ILE GLY ALA VAL PHE LEU n/a n/a
103 2AJX - TGN C16 H22 N O5 P C[N@]1[C@H....
104 2AJZ - ECG C10 H17 N O3 C[N@]1[C@H....
105 2AK1 - BEZ C7 H6 O2 c1ccc(cc1)....
106 2AJV - COC C17 H21 N O4 C[N@]1[C@H....
107 2AJY - ECG C10 H17 N O3 C[N@]1[C@H....
108 5VH4 - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
109 1A4K Kd = 0.01 uM FRA C21 H23 N3 O7 CC(=O)Nc1c....
110 6DZN - AE3 C6 H14 O3 CCOCCOCCO
111 3IJH Kd = 100 uM KO2 C11 H18 O9 C=CCO[C@@]....
112 1YEE - PNB C13 H17 N2 O8 P c1cc(ccc1C....
113 1KN4 - PDE C13 H17 N2 O8 P C[C@@H](C(....
114 1YEG - BPN C7 H7 N O3 c1cc(ccc1C....
115 1YEK - NPO C6 H5 N O3 c1cc(ccc1[....
116 1YEI Kd = 35 nM PGG C12 H15 N2 O8 P c1cc(ccc1[....
117 1YEC - PNB C13 H17 N2 O8 P c1cc(ccc1C....
118 1YEJ Kd = 35 nM PNF C16 H23 N2 O8 P c1cc(ccc1[....
119 1YEF - PNC C14 H17 N3 O6 c1cc(ccc1C....
120 1KN2 - PNE C13 H17 N2 O8 P CC(C(=O)O)....
121 4OCX Kd = 3.6 pM MT1 C20 H23 N8 O5 CN(Cc1cnc2....
122 4S1D - 41M C16 H29 N5 O3 S C1[C@H]2[C....
123 1FLR Kd = 0.1 nM FLU C20 H12 O5 c1ccc(c(c1....
124 5JOP - GAL BGC NAG GAL n/a n/a
125 3QCU - NKN C17 H35 O7 P CCCCCCCCCC....
126 4ONF - ASP ALA GLU PHE ARG HIS ASP n/a n/a
127 1KEL Kd = 52 nM AAH C13 H19 N2 O7 P c1cc(ccc1C....
128 1JGU - HBC C20 H21 N O c1ccc(cc1)....
129 2DDQ - HRB C17 H27 N3 O5 CCCCC[C@@H....
130 2DQU Ki = 50 nM CPD C28 H36 Cl2 F3 N6 O8 P CCNC(=O)N(....
131 2DQT Ki = 50 nM CPD C28 H36 Cl2 F3 N6 O8 P CCNC(=O)N(....
132 1JGL Kd = 2 nM EST C18 H24 O2 C[C@]12CC[....
133 1A0Q Ki = 27 nM HEP C15 H22 N O6 P CCCC[C@H](....
134 2Z93 Kd = 11.1 nM END C17 H24 O7 C1C=CCO[C@....
135 2Z92 Kd = 66.7 nM ENE C22 H30 O8 C1C=CCO[C@....
136 2R0W - ASP ALA GLU PHE ARG HIS ASP SER n/a n/a
137 5EOQ - LYS ARG GLU ALA ILE VAL LYS ALA ASP GLU n/a n/a
138 3EYS Kd = 3000 nM PCA PHE ARG HIS ASP SER n/a n/a
139 2IPU - ASP ALA GLU PHE ARG HIS ASP SER n/a n/a
140 2R0Z Kd = 3400 nM ALA LYS PHE ARG HIS ASP n/a n/a
141 6EV2 - BGC C6 H12 O6 C([C@@H]1[....
142 4YHY - M3L C9 H21 N2 O2 C[N+](C)(C....
143 3TWC - AML MAN MAN MAN MAN MAN MAN MAN MAN n/a n/a
144 6B3D - MAN MAN MAN MAN MAN MAN MAN n/a n/a
145 2V17 - THR ASP HIS GLY ALA GLU n/a n/a
146 1EAP - HEP C15 H22 N O6 P CCCC[C@H](....
147 5T78 Kd = 43 nM NGA ALA PRO ASP THR ARG PRO ALA PRO n/a n/a
148 5T6P Kd = 880 nM ALA PRO ASP THR ARG PRO ALA PRO n/a n/a
149 4TUO - SIA GAL SIA GLC NGA n/a n/a
150 2HKF - LEU PRO GLY GLU GLU ASP LEU PRO GLY n/a n/a
151 1MFB - GLA MAN RAM RAM ABE MAN GLA n/a n/a
152 1MFD Kd = 4.9 uM GLA MMA ABE n/a n/a
153 1MFC - GLA MAN RAM ABE n/a n/a
154 1LO3 - AN1 C18 H16 O2 Cc1c2ccccc....
155 1LO0 - BC1 C19 H17 N3 O3 CN1c2ccccc....
156 1LO2 - OX1 C18 H16 O4 CC12c3cccc....
157 3BZ4 - EAG RAM RAM GLC RAM NAG RAM RAM GLC RAM n/a n/a
158 3C6S - RAM RAM RAM GLC NAG RAM RAM RAM GLC NAG RAM n/a n/a
159 6DWI - HD4 C13 H26 N O13 P CC(=O)N[C@....
160 1M7D Ka = 1700000 M^-1 RAM RAE MAG n/a n/a
161 1M7I Ka = 250000 M^-1 RAM RAM RAM NAG RAO n/a n/a
162 1PZ5 Kd = 4 uM MET ASP TRP ASN MET HIS ALA ALA n/a n/a
163 5TKK - ALA VAL GLY ILE GLY ALA VAL PHE n/a n/a
164 1XF2 - DT DT DT n/a n/a
165 6DF1 - LEU PTR LEU n/a n/a
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 6DW2 - HD4 C13 H26 N O13 P CC(=O)N[C@....
177 1T66 - FLU C20 H12 O5 c1ccc(c(c1....
178 3GHB - LYS GLY VAL ARG ILE GLY PRO GLY GLN ALA n/a n/a
179 2W65 - ALA CIR GLY LEU THR GLY ARG HYP GLY n/a n/a
180 5DYO - FLU C20 H12 O5 c1ccc(c(c1....
181 4UIN Kd = 24 nM QI9 C20 H24 N2 O2 COc1ccc2c(....
182 3V0W Kd = 32 nM PA1 GLC GLC GLC GM0 GLA GM0 GMH KDO KDO n/a n/a
183 3IFL - ASP ALA GLU PHE ARG HIS ASP n/a n/a
184 3IFO - ASP ALA GLU PHE ARG HIS ASP n/a n/a
185 2CGR Kd = 53 nM GAS C23 H20 N4 O2 c1ccc(cc1)....
186 1YNK - SC5 C18 H26 N4 O2 C[C@H](c1c....
187 1I7Z Kd = 0.4 uM COC C17 H21 N O4 C[N@]1[C@H....
188 2O5Z Kd = 110 mM ANO C19 H28 O2 C[C@]12CCC....
189 25C8 - GEP C19 H29 N2 O3 C[N+]1(CCC....
190 35C8 - NOX C18 H26 N2 O4 c1cc(ccc1C....
191 1FL3 Kd = 0.16 uM SPB C19 H19 N O3 c1ccc(cc1)....
192 3CFB - SPB C19 H19 N O3 c1ccc(cc1)....
193 1UB5 - SPB C19 H19 N O3 c1ccc(cc1)....
194 1IND Ka = 11000000000 M^-1 EOT C20 H28 N4 O9 S c1cc(ccc1C....
195 1ZEA Kd = 6 uM DVA DPR GLY DSN DGN DHI DTY DAS DSN n/a n/a
196 1MEX - RAC C18 H18 N2 O5 CN(C)C(=O)....
197 1UM5 - SS1 C8 H10 O C[C@@H](c1....
198 1UM4 - SH4 C17 H19 N O4 P C[C@@H](c1....
199 1VPO Kd = 0.00000145 M TES C19 H28 O2 C[C@]12CC[....
200 1C5C Kd = 110 nM TK4 C12 H11 N O7 S2 CC(=O)Nc1c....
201 2PCP Kd = 2 nM 1PC C17 H25 N c1ccc(cc1)....
202 1D6V Kd = 670 nM HOP C23 H27 N O4 c1ccc(cc1)....
203 1Q0Y Kd ~ 1 nM MOI C17 H19 N O3 C[N@]1CC[C....
204 6CDO - ALA VAL GLY ILE GLY ALA VAL PHE n/a n/a
205 4YHK ic50 = 4.6 nM 4CC C25 H25 N7 O3 [H]/N=C(c1....
206 4YHM ic50 = 4.6 nM 4CC C25 H25 N7 O3 [H]/N=C(c1....
207 4YHO ic50 = 2.6 nM 4CC C25 H25 N7 O3 [H]/N=C(c1....
208 4YHI ic50 = 4.6 nM 4CC C25 H25 N7 O3 [H]/N=C(c1....
209 3O6M Kd = 33 nM PRO LYS LEU GLU PRO TRP LYS HIS PRO n/a n/a
210 1IGJ Kd = 0.1 nM DGX C41 H64 O14 C[C@@H]1[C....
211 1UZ8 Kd = 10.75 uM MAG FUC GAL n/a n/a
212 4ODT - GP1 Z9M n/a n/a
213 1RUM - BEZ C7 H6 O2 c1ccc(cc1)....
214 1ND0 - DP4 C14 H23 N O Si C[N+]1(CCC....
215 3LEY - LEU LEU GLU LEU ASP LYS TRP ALA NH2 n/a n/a
216 1RUP - BEZ C7 H6 O2 c1ccc(cc1)....
217 1RU9 - BEZ C7 H6 O2 c1ccc(cc1)....
218 1RUL - BEZ C7 H6 O2 c1ccc(cc1)....
219 3LEX Kd = 6.44 nM LEU LEU GLU LEU ASP LYS TRP ALA NH2 n/a n/a
220 1RUK - BEZ C7 H6 O2 c1ccc(cc1)....
221 1NCW - BEZ C7 H6 O2 c1ccc(cc1)....
222 1RUA - BEZ C7 H6 O2 c1ccc(cc1)....
50% Homology Family (238)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 42 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 6MSY - MAN MAN MAN MAN n/a n/a
11 3OAU - MAN MAN n/a n/a
12 6N35 - MAN C6 H12 O6 C([C@@H]1[....
13 6MUB - BMA MAN MAN MAN MAN n/a n/a
14 6MU3 - BMA MAN MAN MAN n/a n/a
15 3OAZ - 2M5 C8 H16 O6 C[C@@H]([C....
16 4RBP - KDO MAN MAN MAN MAN MAN n/a n/a
17 3OAY - BDF C6 H12 O6 C1[C@H]([C....
18 4OJF - ASP ALA GLU PHE ARG HIS ASP SER n/a n/a
19 4M7J Kd = 0.781 uM KDA KDO KDO n/a n/a
20 5D6C - 57S C13 H26 N O13 P CC(=O)N[C@....
21 6DWA - HD4 C13 H26 N O13 P CC(=O)N[C@....
22 2BMK Kd = 2.4 uM PDD C11 H17 N2 O7 P Cc1c(c(c(c....
23 1WC7 - PP3 C11 H17 N2 O7 P Cc1c(c(c(c....
24 1WCB Kd = 26 nM PE1 C14 H24 N3 O7 P Cc1c(c(c(c....
25 1MJ7 Kd = 4.5 nM HAL C23 H29 N2 O7 P c1ccc(cc1)....
26 1MH5 Kd = 0.61 nM HAL C23 H29 N2 O7 P c1ccc(cc1)....
27 1MFA Kd = 9.1 uM GLA MMA ABE n/a n/a
28 3I9G Kd = 1.1 nM S1P C18 H38 N O5 P CCCCCCCCCC....
29 1F4X Kd = 2.6 uM MGS C12 H23 N O7 C[C@@H]1[C....
30 1AJ7 Kd = 135 uM NPE C11 H13 N O7 P c1cc(ccc1[....
31 1GAF Kd = 10 nM NPE C11 H13 N O7 P c1cc(ccc1[....
32 3CFD - SPB C19 H19 N O3 c1ccc(cc1)....
33 4JN2 - C24 C27 H29 N7 O3 CCOC(=O)CC....
34 1U8M - GLU LEU ASP LYS TYR ALA SER n/a n/a
35 3IDG - ALA LEU ASP LYS TRP ASP n/a n/a
36 1TJG - GLU LEU ASP LYS TRP ALA SER n/a n/a
37 1U93 - GLU GLN ASP LYS TRP ALA SER n/a n/a
38 1U8H - ALA LEU ASP LYS TRP ALA SER n/a n/a
39 1U8Q - GLU LEU GLU LYS TRP ALA SER n/a n/a
40 3IDJ - GLU LEU ASP ORN TRP ALA SER n/a n/a
41 2F5B - GLU LEU ASP LYS TRP ALA SER n/a n/a
42 1U92 - GLU ALA ASP LYS TRP GLN SER n/a n/a
43 1U8I - GLU LEU ASP LYS TRP ALA ASN n/a n/a
44 1U95 - GLU LEU ASP HIS TRP ALA SER n/a n/a
45 1U8J - GLU LEU ASP LYS TRP ALA GLY n/a n/a
46 3IDI - ALA LEU ASP LYS TRP GLN ASN n/a n/a
47 3IDN - GLU LEU ASP HOX TRP ALA SER n/a n/a
48 1U91 - GLU ASN ASP LYS TRP ALA SER n/a n/a
49 3IDM - GLU LEU ASP NRG TRP ALA SER n/a n/a
50 1U8K - LEU GLU LEU ASP LYS TRP ALA SER LEU n/a n/a
51 2C1P - FNZ C18 H15 F N4 O c1cc(ccc1C....
52 2R2E - KDE C11 H18 O8 C=CCO[C@@]....
53 3SY0 - KDA KDO KDO n/a n/a
54 3OKL - KDA KDO n/a n/a
55 2R1Y Kd = 31 uM KDR KDO n/a n/a
56 2R2B - KDA KDO KDO n/a n/a
57 2G5B - PRO THR SER SER GLU GLN ILE n/a n/a
58 2R1X Kd = 16 uM KDD KDA n/a n/a
59 3OKK - KDA KDO n/a n/a
60 3OKE - KO2 C11 H18 O9 C=CCO[C@@]....
61 3OKN - KDO KDO KDA n/a n/a
62 3HZM Kd = 0.00000145 M KDO C8 H14 O8 C1[C@H]([C....
63 2R23 Kd = 190 uM KO1 KDA n/a n/a
64 1Q9W - KDO KDO KDO n/a n/a
65 3T65 - KDA KDO n/a n/a
66 2R1W Kd = 25 uM KDB KDA n/a n/a
67 3OKO - KDA KDO KDO n/a n/a
68 3HZV - KDA KDO KDO n/a n/a
69 3T4Y - KDO C8 H14 O8 C1[C@H]([C....
70 3OKD - KDO C8 H14 O8 C1[C@H]([C....
71 3T77 - KDA KDO n/a n/a
72 3HZY Kd = 10 uM KDA KDO KDO n/a n/a
73 3HZK Kd = 30 uM KDA KDO n/a n/a
74 2R2H - KO2 C11 H18 O9 C=CCO[C@@]....
75 3BPC Kd = 16 uM KDB KDA n/a n/a
76 4HGW Kd = 0.00000145 M KTU KDO n/a n/a
77 5XQW Kd = 1.6 nM 8EU C9 H12 N O5 P CCP(=O)(O)....
78 5TKJ - ALA VAL GLY ILE GLY ALA VAL PHE n/a n/a
79 6CDP - ALA VAL GLY ILE GLY ALA VAL PHE n/a n/a
80 6CDM - ALA VAL GLY ILE GLY ALA VAL PHE n/a n/a
81 1Y0L Kd ~ 1 nM HAN C14 H19 N3 O2 Cc1cc2c(cc....
82 1E4W Kd = 25 nM SER HIS PHE ASN GLU TYR GLU n/a n/a
83 3V52 - GLU PRO GLN ALA PRO TRP MET GLU n/a n/a
84 3UYR - GLU PRO GLN ALA PRO TRP MET GLU n/a n/a
85 3V4U - GLU PRO GLN ALA PRO TRP MET GLU GLN n/a n/a
86 3UO1 - GLU PRO GLN ALA PRO TRP MET GLU GLN n/a n/a
87 1F3D - TPM C12 H18 N3 c1cc(ccc1C....
88 2OK0 Kd = 0.2 nM DT DC n/a n/a
89 1MRF - DI C10 H13 N4 O7 P c1nc2c(n1[....
90 1MRD - IDP C10 H14 N4 O11 P2 c1nc2c(n1[....
91 1MRE - GDP C10 H15 N5 O11 P2 c1nc2c(n1[....
92 5MY4 - PCA PHE ARG HIS ASP SER GLY TYR GLU VAL n/a n/a
93 3FO0 - BZH C12 H14 N4 O3 c1cc2c(cc1....
94 3FO2 - BZH C12 H14 N4 O3 c1cc2c(cc1....
95 3FO1 - BZH C12 H14 N4 O3 c1cc2c(cc1....
96 5DTF - 5CT C10 H23 N3 O3 C(CCNC[C@H....
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 3FN0 Kd ~ 40 uM TRP ASN TRP PHE ASP ILE THR ASN LYS n/a n/a
103 1S3K Kd = 0.24 uM FUC GAL NDG FUC n/a n/a
104 3EYV - FUC GAL NDG FUC n/a n/a
105 5I8C - ALA VAL GLY ILE GLY ALA VAL PHE LEU n/a n/a
106 2AJX - TGN C16 H22 N O5 P C[N@]1[C@H....
107 2AJZ - ECG C10 H17 N O3 C[N@]1[C@H....
108 2AK1 - BEZ C7 H6 O2 c1ccc(cc1)....
109 2AJV - COC C17 H21 N O4 C[N@]1[C@H....
110 2AJY - ECG C10 H17 N O3 C[N@]1[C@H....
111 5VH4 - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
112 1A4K Kd = 0.01 uM FRA C21 H23 N3 O7 CC(=O)Nc1c....
113 6DZN - AE3 C6 H14 O3 CCOCCOCCO
114 3IJH Kd = 100 uM KO2 C11 H18 O9 C=CCO[C@@]....
115 1YEE - PNB C13 H17 N2 O8 P c1cc(ccc1C....
116 1KN4 - PDE C13 H17 N2 O8 P C[C@@H](C(....
117 1YEG - BPN C7 H7 N O3 c1cc(ccc1C....
118 1YEK - NPO C6 H5 N O3 c1cc(ccc1[....
119 1YEI Kd = 35 nM PGG C12 H15 N2 O8 P c1cc(ccc1[....
120 1YEC - PNB C13 H17 N2 O8 P c1cc(ccc1C....
121 1YEJ Kd = 35 nM PNF C16 H23 N2 O8 P c1cc(ccc1[....
122 1YEF - PNC C14 H17 N3 O6 c1cc(ccc1C....
123 1KN2 - PNE C13 H17 N2 O8 P CC(C(=O)O)....
124 4OCX Kd = 3.6 pM MT1 C20 H23 N8 O5 CN(Cc1cnc2....
125 4S1D - 41M C16 H29 N5 O3 S C1[C@H]2[C....
126 1FLR Kd = 0.1 nM FLU C20 H12 O5 c1ccc(c(c1....
127 5EOR - ASP VAL GLN THR GLY ARG ARG PRO TYR GLU n/a n/a
128 5JOP - GAL BGC NAG 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 1JGL Kd = 2 nM EST C18 H24 O2 C[C@]12CC[....
137 1A0Q Ki = 27 nM HEP C15 H22 N O6 P CCCC[C@H](....
138 2Z93 Kd = 11.1 nM END C17 H24 O7 C1C=CCO[C@....
139 2Z92 Kd = 66.7 nM ENE C22 H30 O8 C1C=CCO[C@....
140 2R0W - ASP ALA GLU PHE ARG HIS ASP SER n/a n/a
141 5EOQ - LYS ARG GLU ALA ILE VAL LYS ALA ASP GLU n/a n/a
142 3EYS Kd = 3000 nM PCA PHE ARG HIS ASP SER n/a n/a
143 2IPU - ASP ALA GLU PHE ARG HIS ASP SER n/a n/a
144 2R0Z Kd = 3400 nM ALA LYS PHE ARG HIS ASP n/a n/a
145 6EV2 - BGC C6 H12 O6 C([C@@H]1[....
146 4YHY - M3L C9 H21 N2 O2 C[N+](C)(C....
147 3TV3 - AML MAN MAN MAN MAN MAN MAN MAN MAN n/a n/a
148 3TWC - AML MAN 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 5T78 Kd = 43 nM NGA ALA PRO ASP THR ARG PRO ALA PRO n/a n/a
153 5T6P Kd = 880 nM ALA PRO ASP THR ARG PRO ALA PRO n/a n/a
154 4TUO - SIA GAL SIA GLC NGA n/a n/a
155 1DL7 Kd = 0.32 uM NCH C11 H18 N2 O6 P C[N+](C)(C....
156 2HKF - LEU PRO GLY GLU GLU ASP LEU PRO GLY n/a n/a
157 1MFE - GLA MAN ABE n/a n/a
158 1MFB - GLA MAN RAM RAM ABE MAN GLA n/a n/a
159 1MFD Kd = 4.9 uM GLA MMA ABE n/a n/a
160 1MFC - GLA MAN RAM ABE n/a n/a
161 1LO3 - AN1 C18 H16 O2 Cc1c2ccccc....
162 1LO0 - BC1 C19 H17 N3 O3 CN1c2ccccc....
163 1LO2 - OX1 C18 H16 O4 CC12c3cccc....
164 3BZ4 - EAG RAM RAM GLC RAM NAG RAM RAM GLC RAM n/a n/a
165 3C6S - RAM RAM RAM GLC NAG RAM RAM RAM GLC NAG RAM n/a n/a
166 6DWI - HD4 C13 H26 N O13 P CC(=O)N[C@....
167 1M7D Ka = 1700000 M^-1 RAM RAE MAG n/a n/a
168 1M7I Ka = 250000 M^-1 RAM RAM RAM NAG RAO n/a n/a
169 1PZ5 Kd = 4 uM MET ASP TRP ASN MET HIS ALA ALA n/a n/a
170 5TKK - ALA VAL GLY ILE GLY ALA VAL PHE n/a n/a
171 2BJM Ka < 100000 M^-1 ANF C14 H10 O c1ccc2c(c1....
172 1A6V - NPC C14 H17 N2 O6 c1cc(c(cc1....
173 1OAU Kd = 20 nM DNF SER n/a n/a
174 1A6W - NIP C14 H16 I N2 O6 c1c(cc(c(c....
175 1XF2 - DT DT DT n/a n/a
176 2OMN - IPH C6 H6 O c1ccc(cc1)....
177 2YKL - NLD C17 H25 N3 O3 CCNC(=O)CC....
178 2YK1 Kd = 7.4 nM NCT C10 H14 N2 C[N@@]1CCC....
179 6DF1 - LEU PTR LEU n/a n/a
180 5ALB - TIQ C23 H28 F2 N6 O4 S CCCSc1nc(c....
181 5ALC - TIQ C23 H28 F2 N6 O4 S CCCSc1nc(c....
182 1NGP - NPA C8 H7 N O5 c1cc(c(cc1....
183 4ODV - GP1 Z9M n/a n/a
184 1KEG - DT 64T DT DT n/a n/a
185 1EHL - 5HT DT n/a n/a
186 1C1E - ENH C10 H5 Cl6 N O2 CN1C(=O)[C....
187 1CLY - FUC GAL NAG NON FUC n/a n/a
188 1CT8 Kd = 0.3 uM TAA C20 H21 Cl2 F3 N3 O8 P c1cc(ccc1C....
189 1CE1 - GLY THR SER SER PRO SER ALA ASP n/a n/a
190 6DW2 - HD4 C13 H26 N O13 P CC(=O)N[C@....
191 1T66 - FLU C20 H12 O5 c1ccc(c(c1....
192 3GHB - LYS GLY VAL ARG ILE GLY PRO GLY GLN ALA n/a n/a
193 2W65 - ALA CIR GLY LEU THR GLY ARG HYP GLY n/a n/a
194 5DYO - FLU C20 H12 O5 c1ccc(c(c1....
195 4UIN Kd = 24 nM QI9 C20 H24 N2 O2 COc1ccc2c(....
196 3V0W Kd = 32 nM PA1 GLC GLC GLC GM0 GLA GM0 GMH KDO KDO n/a n/a
197 3IFL - ASP ALA GLU PHE ARG HIS ASP n/a n/a
198 3IFO - ASP ALA GLU PHE ARG HIS ASP n/a n/a
199 2CGR Kd = 53 nM GAS C23 H20 N4 O2 c1ccc(cc1)....
200 1YNK - SC5 C18 H26 N4 O2 C[C@H](c1c....
201 1I7Z Kd = 0.4 uM COC C17 H21 N O4 C[N@]1[C@H....
202 2O5Z Kd = 110 mM ANO C19 H28 O2 C[C@]12CCC....
203 25C8 - GEP C19 H29 N2 O3 C[N+]1(CCC....
204 35C8 - NOX C18 H26 N2 O4 c1cc(ccc1C....
205 1FL3 Kd = 0.16 uM SPB C19 H19 N O3 c1ccc(cc1)....
206 3CFB - SPB C19 H19 N O3 c1ccc(cc1)....
207 1UB5 - SPB C19 H19 N O3 c1ccc(cc1)....
208 1IND Ka = 11000000000 M^-1 EOT C20 H28 N4 O9 S c1cc(ccc1C....
209 1ZEA Kd = 6 uM DVA DPR GLY DSN DGN DHI DTY DAS DSN n/a n/a
210 1MEX - RAC C18 H18 N2 O5 CN(C)C(=O)....
211 1UM5 - SS1 C8 H10 O C[C@@H](c1....
212 1UM4 - SH4 C17 H19 N O4 P C[C@@H](c1....
213 1VPO Kd = 0.00000145 M TES C19 H28 O2 C[C@]12CC[....
214 1C5C Kd = 110 nM TK4 C12 H11 N O7 S2 CC(=O)Nc1c....
215 2PCP Kd = 2 nM 1PC C17 H25 N c1ccc(cc1)....
216 1D6V Kd = 670 nM HOP C23 H27 N O4 c1ccc(cc1)....
217 1Q0Y Kd ~ 1 nM MOI C17 H19 N O3 C[N@]1CC[C....
218 6CDO - ALA VAL GLY ILE GLY ALA VAL PHE n/a n/a
219 4YHK ic50 = 4.6 nM 4CC C25 H25 N7 O3 [H]/N=C(c1....
220 4YHM ic50 = 4.6 nM 4CC C25 H25 N7 O3 [H]/N=C(c1....
221 4YHO ic50 = 2.6 nM 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 Kd = 10.75 uM 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)....
237 6BE4 - NAG NAG NAG NAG NAG n/a n/a
238 6BE3 - NAG C8 H15 N O6 CC(=O)N[C@....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: PDD; Similar ligands found: 79
No: Ligand ECFP6 Tc MDL keys Tc
1 PDA 1 1
2 PDD 1 1
3 PP3 1 1
4 2BK 0.753846 0.966102
5 2BO 0.753846 0.966102
6 TLP 0.753846 0.966102
7 PLS 0.727273 0.918033
8 PPD 0.716418 0.918033
9 C6P 0.716418 0.918033
10 ILP 0.710145 0.934426
11 PY5 0.705882 0.890625
12 IN5 0.703125 0.965517
13 PGU 0.685714 0.888889
14 PDG 0.685714 0.888889
15 7XF 0.685714 0.888889
16 KAM 0.68 0.904762
17 QLP 0.676056 0.835821
18 LPI 0.676056 0.878788
19 PY6 0.666667 0.892308
20 ORX 0.657534 0.875
21 N5F 0.657534 0.875
22 PLG 0.651515 0.918033
23 PE1 0.648649 0.875
24 76U 0.643836 0.846154
25 CBA 0.638889 0.888889
26 PL4 0.631579 0.875
27 P1T 0.623188 0.875
28 IK2 0.614286 0.846154
29 33P 0.614286 0.885246
30 5PA 0.605634 0.875
31 EA5 0.592105 0.848485
32 PLA 0.589041 0.920635
33 AQ3 0.585366 0.861538
34 PMG 0.565789 0.892308
35 HEY 0.558442 0.861538
36 PXP 0.555556 0.813559
37 PSZ 0.551282 0.820895
38 3LM 0.551282 0.863636
39 PMP 0.546875 0.881356
40 PMH 0.540541 0.716216
41 GT1 0.538462 0.758065
42 PXG 0.530864 0.887097
43 RW2 0.530864 0.820895
44 PL2 0.525641 0.753623
45 7TS 0.512821 0.723684
46 DCS 0.506329 0.733333
47 9YM 0.506173 0.80303
48 F0G 0.473684 0.816667
49 PL8 0.470588 0.753425
50 7B9 0.45977 0.785714
51 PLP 2KZ 0.455696 0.854839
52 KOU 0.448718 0.822581
53 PLR 0.446154 0.775862
54 0JO 0.441558 0.738462
55 FEJ 0.439024 0.806452
56 PPG 0.436782 0.818182
57 P0P 0.434783 0.762712
58 RMT 0.431818 0.787879
59 CAN PLP 0.430233 0.794118
60 1D0 0.428571 0.848485
61 PL6 0.426829 0.75
62 PLP 0.426471 0.762712
63 EVM 0.425 0.809524
64 4LM 0.423077 0.777778
65 Z98 0.421687 0.8
66 EPC 0.421053 0.783333
67 AN7 0.421053 0.766667
68 PZP 0.42029 0.766667
69 LCS 0.416667 0.675325
70 FOO 0.415584 0.803279
71 0LD 0.414141 0.635294
72 PUS 0.413793 0.684932
73 FEV 0.4125 0.765625
74 PFM 0.404762 0.793651
75 GBC PLP 0.404494 0.84127
76 GAB PLP 0.404494 0.84127
77 PLP CYS 0.402439 0.857143
78 EQJ 0.4 0.776119
79 5DK 0.4 0.776119
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1WCB; Ligand: PE1; Similar sites found with APoc: 2
This union binding pocket(no: 1) in the query (biounit: 1wcb.bio1) has 14 residues
No: Leader PDB Ligand Sequence Similarity
1 4D52 GXL 11.2676
2 4CT7 TRP 12.6761
Pocket No.: 2; Query (leader) PDB : 1WCB; Ligand: PE1; Similar sites found with APoc: 5
This union binding pocket(no: 2) in the query (biounit: 1wcb.bio2) has 14 residues
No: Leader PDB Ligand Sequence Similarity
1 1XPM CAA 4.86726
2 5A6M XYP XYP XYS 8.4507
3 5A6M XYP XYP 8.4507
4 5GVL GI8 11.0619
5 5GVL PLG 11.0619
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