Receptor
PDB id Resolution Class Description Source Keywords
1A0Q 2.3 Å NON-ENZYME: IMMUNE 29G11 COMPLEXED WITH PHENYL [1-(1-N-SUCCINYLAMINO)PENTYL] PHOSPHONATE MUS MUSCULUS CATALYTIC ANTIBODY ESTERASE
Ref.: A COMPARISON OF THE CRYSTALLOGRAPHIC STRUCTURES OF TWO CATALYTIC ANTIBODIES WITH ESTERASE ACTIVITY. J.MOL.BIOL. V. 282 1033 1998
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
HEP H:214;
Valid;
none;
Ki = 27 nM
343.312 C15 H22 N O6 P CCCC[...
ZN H:212;
H:213;
L:214;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
submit data
65.409 Zn [Zn+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1A0Q 2.3 Å NON-ENZYME: IMMUNE 29G11 COMPLEXED WITH PHENYL [1-(1-N-SUCCINYLAMINO)PENTYL] PHOSPHONATE MUS MUSCULUS CATALYTIC ANTIBODY ESTERASE
Ref.: A COMPARISON OF THE CRYSTALLOGRAPHIC STRUCTURES OF TWO CATALYTIC ANTIBODIES WITH ESTERASE ACTIVITY. J.MOL.BIOL. V. 282 1033 1998
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 180 families.
1 1A0Q Ki = 27 nM HEP C15 H22 N O6 P CCCC[C@H](....
70% Homology Family (166)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 65 families.
1 1TJG - GLU LEU ASP LYS TRP ALA SER n/a n/a
2 1U93 - GLU GLN ASP LYS TRP ALA SER n/a n/a
3 1U8H - ALA LEU ASP LYS TRP ALA SER n/a n/a
4 1U8M - GLU LEU ASP LYS TYR ALA SER n/a n/a
5 1U8Q - GLU LEU GLU LYS TRP ALA SER n/a n/a
6 3IDJ - GLU LEU ASP ORN TRP ALA SER n/a n/a
7 2F5B - GLU LEU ASP LYS TRP ALA SER n/a n/a
8 1U92 - GLU ALA ASP LYS TRP GLN SER n/a n/a
9 1U8I - GLU LEU ASP LYS TRP ALA ASN n/a n/a
10 1U95 - GLU LEU ASP HIS TRP ALA SER n/a n/a
11 1U8J - GLU LEU ASP LYS TRP ALA GLY n/a n/a
12 3IDI - ALA LEU ASP LYS TRP GLN ASN n/a n/a
13 3IDN - GLU LEU ASP HOX TRP ALA SER n/a n/a
14 1U91 - GLU ASN ASP LYS TRP ALA SER n/a n/a
15 3IDG - ALA LEU ASP LYS TRP ASP n/a n/a
16 3IDM - GLU LEU ASP NRG TRP ALA SER n/a n/a
17 1U8K - LEU GLU LEU ASP LYS TRP ALA SER LEU n/a n/a
18 3HNV - AXR BXY BXY BXX n/a n/a
19 3HNS - AXR BXY BXY BXY BXX BXX n/a n/a
20 2R2E - KDE C11 H18 O8 C=CCO[C@@]....
21 3SY0 - KDA KDO KDO n/a n/a
22 3OKL - KDA KDO n/a n/a
23 2R1Y Kd = 31 uM KDR KDO n/a n/a
24 2R2B - KDA KDO KDO n/a n/a
25 2G5B - PRO THR SER SER GLU GLN ILE n/a n/a
26 2R2H - KO2 C11 H18 O9 C=CCO[C@@]....
27 2R1X Kd = 16 uM KDD KDA n/a n/a
28 3BPC Kd = 16 uM KDB KDA n/a n/a
29 3OKK - KDA KDO n/a n/a
30 3OKE - KO2 C11 H18 O9 C=CCO[C@@]....
31 3OKN - KDO KDO KDA n/a n/a
32 3HZM Kd = 3e-06 M KDO C8 H14 O8 C1[C@H]([C....
33 2R23 Kd = 190 uM KO1 KDA n/a n/a
34 1Q9W - KDO KDO KDO n/a n/a
35 3T65 - KDA KDO n/a n/a
36 2R1W Kd = 25 uM KDB KDA n/a n/a
37 3OKO - KDA KDO KDO n/a n/a
38 3HZV - KDA KDO KDO n/a n/a
39 4HGW Kd = 3e-06 M KTU KDO n/a n/a
40 3T4Y - KDO C8 H14 O8 C1[C@H]([C....
41 3OKD - KDO C8 H14 O8 C1[C@H]([C....
42 3T77 - KDA KDO n/a n/a
43 3HZY Kd = 10 uM KDA KDO KDO n/a n/a
44 2V17 - THR ASP HIS GLY ALA GLU n/a n/a
45 1EAP - HEP C15 H22 N O6 P CCCC[C@H](....
46 3IF1 - NGA C8 H15 N O6 CC(=O)N[C@....
47 3IET Kd = 0.14 uM GLY THR LYS PRO PRO LEU GLU GLU LEU A2G n/a n/a
48 2HRP - MET SER LEU PRO GLY ARG TRP LYS PRO LYS n/a n/a
49 2HKF - LEU PRO GLY GLU GLU ASP LEU PRO GLY n/a n/a
50 1LO3 - AN1 C18 H16 O2 Cc1c2ccccc....
51 1LO0 - BC1 C19 H17 N3 O3 CN1c2ccccc....
52 1LO2 - OX1 C18 H16 O4 CC12c3cccc....
53 1WC7 - PP3 C11 H17 N2 O7 P Cc1c(c(c(c....
54 1WCB Kd = 26 nM PE1 C14 H24 N3 O7 P Cc1c(c(c(c....
55 3BZ4 - EAG RAM RAM GLC RAM NAG RAM RAM GLC RAM n/a n/a
56 3C6S - RAM RAM RAM GLC NAG RAM RAM RAM GLC NAG RAM n/a n/a
57 1M7D Ka = 1.7e+06 M^-1 RAM RAE MAG n/a n/a
58 1M7I Ka = 250000 M^-1 RAM RAM RAM NAG RAO n/a n/a
59 1PZ5 Kd = 4 uM MET ASP TRP ASN MET HIS ALA ALA n/a n/a
60 3I9G Kd = 1.1 nM S1P C18 H38 N O5 P CCCCCCCCCC....
61 1XF2 - DT DT DT n/a n/a
62 1AJ7 Kd = 135 uM NPE C11 H13 N O7 P c1cc(ccc1[....
63 1GAF Kd = 10 nM NPE C11 H13 N O7 P c1cc(ccc1[....
64 1YEJ Kd = 35 nM PNF C16 H23 N2 O8 P c1cc(ccc1[....
65 1YEE - PNB C13 H17 N2 O8 P c1cc(ccc1C....
66 1KN4 - PDE C13 H17 N2 O8 P C[C@@H](C(....
67 1YEF - PNC C14 H17 N3 O6 c1cc(ccc1C....
68 1YEG - BPN C7 H7 N O3 c1cc(ccc1C....
69 1YEK - NPO C6 H5 N O3 c1cc(ccc1[....
70 1YEI Kd = 35 nM PGG C12 H15 N2 O8 P c1cc(ccc1[....
71 1KN2 - PNE C13 H17 N2 O8 P CC(C(=O)O)....
72 4JN2 - C24 C27 H29 N7 O3 CCOC(=O)CC....
73 3FO1 - BZH C12 H14 N4 O3 c1cc2c(cc1....
74 3FO0 - BZH C12 H14 N4 O3 c1cc2c(cc1....
75 3FO2 - BZH C12 H14 N4 O3 c1cc2c(cc1....
76 2C1P - FNZ C18 H15 F N4 O c1cc(ccc1C....
77 3IFO - ASP ALA GLU PHE ARG HIS ASP n/a n/a
78 3IFL - ASP ALA GLU PHE ARG HIS ASP 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 1KEG - DT 64T DT DT n/a n/a
82 1EHL - 5HT DT n/a n/a
83 1F3D - TPM C12 H18 N3 c1cc(ccc1C....
84 2OK0 Kd = 0.2 nM DT DC n/a n/a
85 1MRF - DI C10 H13 N4 O7 P c1nc2c(n1[....
86 1MRE - GDP C10 H15 N5 O11 P2 c1nc2c(n1[....
87 1MRD - IDP C10 H14 N4 O11 P2 c1nc2c(n1[....
88 1C1E - ENH C10 H5 Cl6 N O2 CN1C(=O)[C....
89 1CLY - FUC GAL NAG NON FUC n/a n/a
90 1ZLS - MAN MAN MAN MAN n/a n/a
91 3OAU - MAN MAN n/a n/a
92 1OP3 - MAN C6 H12 O6 C([C@@H]1[....
93 3OAZ - 2M5 C8 H16 O6 C[C@@H]([C....
94 4RBP - KDO MAN MAN MAN MAN MAN n/a n/a
95 3OAY - BDF C6 H12 O6 C1[C@H]([C....
96 1ZLV - MAN MAN MAN MAN n/a n/a
97 1CT8 Kd = 0.3 uM TAA C20 H21 Cl2 F3 N3 O8 P c1cc(ccc1C....
98 1CE1 - GLY THR SER SER PRO SER ALA ASP n/a n/a
99 1T66 - FLU C20 H12 O5 c1ccc(c(c1....
100 2W65 - ALA CIR GLY LEU THR GLY ARG HYP GLY 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 = 3e-06 M COC C17 H21 N O4 C[N@]1[C@H....
104 1RIU - RBE C15 H17 N O4 c1ccc(cc1)....
105 3V0W Kd = 32 nM PA1 GLC GLC GLC GM0 GLA GM0 GMH KDO KDO n/a n/a
106 2CGR Kd = 53 nM GAS C23 H20 N4 O2 c1ccc(cc1)....
107 1YNK - SC5 C18 H26 N4 O2 C[C@H](c1c....
108 3FN0 Kd ~ 40 uM TRP ASN TRP PHE ASP ILE THR ASN LYS n/a n/a
109 1I7Z Kd = 0.4 uM COC C17 H21 N O4 C[N@]1[C@H....
110 1S3K Kd = 0.24 uM FUC GAL NDG FUC n/a n/a
111 3EYV - FUC GAL NDG FUC n/a n/a
112 2O5Z Kd = 110 mM ANO C19 H28 O2 C[C@]12CCC....
113 25C8 - GEP C19 H29 N2 O3 C[N+]1(CCC....
114 35C8 - NOX C18 H26 N2 O4 c1cc(ccc1C....
115 2AJX - TGN C16 H22 N O5 P C[N@]1[C@H....
116 2AJZ - ECG C10 H17 N O3 C[N@]1[C@H....
117 2AK1 - BEZ C7 H6 O2 c1ccc(cc1)....
118 2AJV - COC C17 H21 N O4 C[N@]1[C@H....
119 2AJY - ECG C10 H17 N O3 C[N@]1[C@H....
120 1FL3 Kd = 0.16 uM SPB C19 H19 N O3 c1ccc(cc1)....
121 3CFB - SPB C19 H19 N O3 c1ccc(cc1)....
122 1UB5 - SPB C19 H19 N O3 c1ccc(cc1)....
123 1A4K Kd = 0.01 uM FRA C21 H23 N3 O7 CC(=O)Nc1c....
124 3IJH Kd = 100 uM KO2 C11 H18 O9 C=CCO[C@@]....
125 1UM4 - SH4 C17 H19 N O4 P C[C@@H](c1....
126 1UM5 - SS1 C8 H10 O C[C@@H](c1....
127 3UO1 - GLU PRO GLN ALA PRO TRP MET GLU GLN n/a n/a
128 3V52 - GLU PRO GLN ALA PRO TRP MET GLU n/a n/a
129 3UYR - GLU PRO GLN ALA PRO TRP MET GLU n/a n/a
130 3V4U - GLU PRO GLN ALA PRO TRP MET GLU GLN n/a n/a
131 1ZEA Kd = 6 uM DVA DPR GLY DSN DGN DHI DTY DAS DSN n/a n/a
132 4OCX Kd = 3.6 pM MT1 C20 H23 N8 O5 CN(Cc1cnc2....
133 1MEX - RAC C18 H18 N2 O5 CN(C)C(=O)....
134 1FLR Kd = 0.1 nM FLU C20 H12 O5 c1ccc(c(c1....
135 1VPO Kd = 3e-06 M TES C19 H28 O2 C[C@]12CC[....
136 1C5C Kd = 110 nM TK4 C12 H11 N O7 S2 CC(=O)Nc1c....
137 2PCP Kd = 2 nM 1PC C17 H25 N c1ccc(cc1)....
138 3QCU - NKN C17 H35 O7 P CCCCCCCCCC....
139 4ONF - ASP ALA GLU PHE ARG HIS ASP n/a n/a
140 1D6V Kd = 670 nM HOP C23 H27 N O4 c1ccc(cc1)....
141 1KEL Kd = 52 nM AAH C13 H19 N2 O7 P c1cc(ccc1C....
142 1JGU - HBC C20 H21 N O c1ccc(cc1)....
143 2DDQ - HRB C17 H27 N3 O5 CCCCC[C@@H....
144 3O6M Kd = 33 nM PRO LYS LEU GLU PRO TRP LYS HIS PRO n/a n/a
145 2DQU Ki = 50 nM CPD C28 H36 Cl2 F3 N6 O8 P CCNC(=O)N(....
146 2DQT Ki = 50 nM CPD C28 H36 Cl2 F3 N6 O8 P CCNC(=O)N(....
147 1IGJ Kd = 0.1 nM DGX C41 H64 O14 C[C@@H]1[C....
148 1JGL Kd = 2 nM EST C18 H24 O2 C[C@]12CC[....
149 1UZ8 Kd = 10.75 uM MAG FUC GAL n/a n/a
150 1A0Q Ki = 27 nM HEP C15 H22 N O6 P CCCC[C@H](....
151 1RUM - BEZ C7 H6 O2 c1ccc(cc1)....
152 1ND0 - DP4 C14 H23 N O Si C[N+]1(CCC....
153 1RU9 - BEZ C7 H6 O2 c1ccc(cc1)....
154 1RUL - BEZ C7 H6 O2 c1ccc(cc1)....
155 3LEX Kd = 6.44 nM LEU LEU GLU LEU ASP LYS TRP ALA NH2 n/a n/a
156 3LEY - LEU LEU GLU LEU ASP LYS TRP ALA NH2 n/a n/a
157 1RUP - BEZ C7 H6 O2 c1ccc(cc1)....
158 1RUK - BEZ C7 H6 O2 c1ccc(cc1)....
159 1NCW - BEZ C7 H6 O2 c1ccc(cc1)....
160 1RUA - BEZ C7 H6 O2 c1ccc(cc1)....
161 2Z93 Kd = 11.1 nM END C17 H24 O7 C1C=CCO[C@....
162 2Z92 Kd = 66.7 nM ENE C22 H30 O8 C1C=CCO[C@....
163 2R0W - ASP ALA GLU PHE ARG HIS ASP SER n/a n/a
164 3EYS Kd = 3000 nM PCA PHE ARG HIS ASP SER n/a n/a
165 2IPU - ASP ALA GLU PHE ARG HIS ASP SER n/a n/a
166 2R0Z Kd = 3400 nM ALA LYS PHE ARG HIS ASP n/a n/a
50% Homology Family (195)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 44 families.
1 1TJG - GLU LEU ASP LYS TRP ALA SER n/a n/a
2 1U93 - GLU GLN ASP LYS TRP ALA SER n/a n/a
3 1U8H - ALA LEU ASP LYS TRP ALA SER n/a n/a
4 1U8M - GLU LEU ASP LYS TYR ALA SER n/a n/a
5 1U8Q - GLU LEU GLU LYS TRP ALA SER n/a n/a
6 3IDJ - GLU LEU ASP ORN TRP ALA SER n/a n/a
7 2F5B - GLU LEU ASP LYS TRP ALA SER n/a n/a
8 1U92 - GLU ALA ASP LYS TRP GLN SER n/a n/a
9 1U8I - GLU LEU ASP LYS TRP ALA ASN n/a n/a
10 1U95 - GLU LEU ASP HIS TRP ALA SER n/a n/a
11 1U8J - GLU LEU ASP LYS TRP ALA GLY n/a n/a
12 3IDI - ALA LEU ASP LYS TRP GLN ASN n/a n/a
13 3IDN - GLU LEU ASP HOX TRP ALA SER n/a n/a
14 1U91 - GLU ASN ASP LYS TRP ALA SER n/a n/a
15 3IDG - ALA LEU ASP LYS TRP ASP n/a n/a
16 3IDM - GLU LEU ASP NRG TRP ALA SER n/a n/a
17 1U8K - LEU GLU LEU ASP LYS TRP ALA SER LEU n/a n/a
18 3HNT - AXR BXY BXY BXX n/a n/a
19 3HNV - AXR BXY BXY BXX n/a n/a
20 3HNS - AXR BXY BXY BXY BXX BXX n/a n/a
21 3HZK Kd = 30 uM KDA KDO n/a n/a
22 2R2E - KDE C11 H18 O8 C=CCO[C@@]....
23 3SY0 - KDA KDO KDO n/a n/a
24 3OKL - KDA KDO n/a n/a
25 2R1Y Kd = 31 uM KDR KDO n/a n/a
26 2R2B - KDA KDO KDO n/a n/a
27 2G5B - PRO THR SER SER GLU GLN ILE n/a n/a
28 2R2H - KO2 C11 H18 O9 C=CCO[C@@]....
29 2R1X Kd = 16 uM KDD KDA n/a n/a
30 3BPC Kd = 16 uM KDB KDA n/a n/a
31 3OKK - KDA KDO n/a n/a
32 3OKE - KO2 C11 H18 O9 C=CCO[C@@]....
33 3OKN - KDO KDO KDA n/a n/a
34 3HZM Kd = 3e-06 M KDO C8 H14 O8 C1[C@H]([C....
35 2R23 Kd = 190 uM KO1 KDA n/a n/a
36 1Q9W - KDO KDO KDO n/a n/a
37 3T65 - KDA KDO n/a n/a
38 2R1W Kd = 25 uM KDB KDA n/a n/a
39 3OKO - KDA KDO KDO n/a n/a
40 3HZV - KDA KDO KDO n/a n/a
41 4HGW Kd = 3e-06 M KTU KDO n/a n/a
42 3T4Y - KDO C8 H14 O8 C1[C@H]([C....
43 3OKD - KDO C8 H14 O8 C1[C@H]([C....
44 3T77 - KDA KDO n/a n/a
45 3HZY Kd = 10 uM KDA KDO KDO n/a n/a
46 3QG6 ic50 = 0.73 nM TYR SER THR CYS TYR PHE ILE MET n/a n/a
47 2V17 - THR ASP HIS GLY ALA GLU n/a n/a
48 1EAP - HEP C15 H22 N O6 P CCCC[C@H](....
49 3IF1 - NGA C8 H15 N O6 CC(=O)N[C@....
50 3IET Kd = 0.14 uM GLY THR LYS PRO PRO LEU GLU GLU LEU A2G n/a n/a
51 3PHQ - KDO C8 H14 O8 C1[C@H]([C....
52 2HRP - MET SER LEU PRO GLY ARG TRP LYS PRO LYS n/a n/a
53 2HKF - LEU PRO GLY GLU GLU ASP LEU PRO GLY n/a n/a
54 1LO3 - AN1 C18 H16 O2 Cc1c2ccccc....
55 1LO0 - BC1 C19 H17 N3 O3 CN1c2ccccc....
56 1LO2 - OX1 C18 H16 O4 CC12c3cccc....
57 4M7J Kd = 0.781 uM KDA KDO KDO n/a n/a
58 2BMK Kd = 2.4 uM PDD C11 H17 N2 O7 P Cc1c(c(c(c....
59 1WC7 - PP3 C11 H17 N2 O7 P Cc1c(c(c(c....
60 1WCB Kd = 26 nM PE1 C14 H24 N3 O7 P Cc1c(c(c(c....
61 3BZ4 - EAG RAM RAM GLC RAM NAG RAM RAM GLC RAM n/a n/a
62 3C6S - RAM RAM RAM GLC NAG RAM RAM RAM GLC NAG RAM n/a n/a
63 1MJ7 Kd = 4.5 nM HAL C23 H29 N2 O7 P c1ccc(cc1)....
64 1MH5 Kd = 0.61 nM HAL C23 H29 N2 O7 P c1ccc(cc1)....
65 1M7D Ka = 1.7e+06 M^-1 RAM RAE MAG n/a n/a
66 1M7I Ka = 250000 M^-1 RAM RAM RAM NAG RAO n/a n/a
67 1PZ5 Kd = 4 uM MET ASP TRP ASN MET HIS ALA ALA n/a n/a
68 3I9G Kd = 1.1 nM S1P C18 H38 N O5 P CCCCCCCCCC....
69 1OAU Kd = 20 nM DNF SER n/a n/a
70 1A6W - NIP C14 H16 I N2 O6 c1c(cc(c(c....
71 1XF2 - DT DT DT n/a n/a
72 1F4X Kd = 2.6 uM MGS C12 H23 N O7 C[C@@H]1[C....
73 1AJ7 Kd = 135 uM NPE C11 H13 N O7 P c1cc(ccc1[....
74 1GAF Kd = 10 nM NPE C11 H13 N O7 P c1cc(ccc1[....
75 1YEC - PNB C13 H17 N2 O8 P c1cc(ccc1C....
76 1YEJ Kd = 35 nM PNF C16 H23 N2 O8 P c1cc(ccc1[....
77 1YEE - PNB C13 H17 N2 O8 P c1cc(ccc1C....
78 1KN4 - PDE C13 H17 N2 O8 P C[C@@H](C(....
79 1YEF - PNC C14 H17 N3 O6 c1cc(ccc1C....
80 1YEG - BPN C7 H7 N O3 c1cc(ccc1C....
81 1YEK - NPO C6 H5 N O3 c1cc(ccc1[....
82 1YEI Kd = 35 nM PGG C12 H15 N2 O8 P c1cc(ccc1[....
83 1KN2 - PNE C13 H17 N2 O8 P CC(C(=O)O)....
84 2OMN - IPH C6 H6 O c1ccc(cc1)....
85 3CFD - SPB C19 H19 N O3 c1ccc(cc1)....
86 4JN2 - C24 C27 H29 N7 O3 CCOC(=O)CC....
87 3FO1 - BZH C12 H14 N4 O3 c1cc2c(cc1....
88 3FO0 - BZH C12 H14 N4 O3 c1cc2c(cc1....
89 3FO2 - BZH C12 H14 N4 O3 c1cc2c(cc1....
90 2C1P - FNZ C18 H15 F N4 O c1cc(ccc1C....
91 2YKL - NLD C17 H25 N3 O3 CCNC(=O)CC....
92 2YK1 Kd = 7.4 nM NCT C10 H14 N2 C[N@@]1CCC....
93 3DV4 - KDO C8 H14 O8 C1[C@H]([C....
94 3DUU - KDO C8 H14 O8 C1[C@H]([C....
95 3IFO - ASP ALA GLU PHE ARG HIS ASP n/a n/a
96 3IFL - ASP ALA GLU PHE ARG HIS ASP n/a n/a
97 1Y0L Kd ~ 1 nM HAN C14 H19 N3 O2 Cc1cc2c(cc....
98 1NGP - NPA C8 H7 N O5 c1cc(c(cc1....
99 1E4W Kd = 25 nM SER HIS PHE ASN GLU TYR GLU n/a n/a
100 1KEG - DT 64T DT DT n/a n/a
101 1EHL - 5HT DT n/a n/a
102 1F3D - TPM C12 H18 N3 c1cc(ccc1C....
103 2OK0 Kd = 0.2 nM DT DC n/a n/a
104 1MRF - DI C10 H13 N4 O7 P c1nc2c(n1[....
105 1MRE - GDP C10 H15 N5 O11 P2 c1nc2c(n1[....
106 1MRD - IDP C10 H14 N4 O11 P2 c1nc2c(n1[....
107 1C1E - ENH C10 H5 Cl6 N O2 CN1C(=O)[C....
108 1CLY - FUC GAL NAG NON FUC n/a n/a
109 1ZLS - MAN MAN MAN MAN n/a n/a
110 3OAU - MAN MAN n/a n/a
111 1OP3 - MAN C6 H12 O6 C([C@@H]1[....
112 3OAZ - 2M5 C8 H16 O6 C[C@@H]([C....
113 4RBP - KDO MAN MAN MAN MAN MAN n/a n/a
114 3OAY - BDF C6 H12 O6 C1[C@H]([C....
115 1ZLV - MAN MAN MAN MAN n/a n/a
116 1CT8 Kd = 0.3 uM TAA C20 H21 Cl2 F3 N3 O8 P c1cc(ccc1C....
117 1CE1 - GLY THR SER SER PRO SER ALA ASP n/a n/a
118 1T66 - FLU C20 H12 O5 c1ccc(c(c1....
119 3GHB - LYS GLY VAL ARG ILE GLY PRO GLY GLN ALA n/a n/a
120 2W65 - ALA CIR GLY LEU THR GLY ARG HYP GLY n/a n/a
121 1QYG - BCG C16 H19 N O4 C[N@]1[C@H....
122 1RIV - OBE C16 H19 N O5 C[N@H+]1[C....
123 1Q72 Kd = 3e-06 M COC C17 H21 N O4 C[N@]1[C@H....
124 1RIU - RBE C15 H17 N O4 c1ccc(cc1)....
125 3V0W Kd = 32 nM PA1 GLC GLC GLC GM0 GLA GM0 GMH KDO KDO n/a n/a
126 2CGR Kd = 53 nM GAS C23 H20 N4 O2 c1ccc(cc1)....
127 1YNK - SC5 C18 H26 N4 O2 C[C@H](c1c....
128 3FN0 Kd ~ 40 uM TRP ASN TRP PHE ASP ILE THR ASN LYS n/a n/a
129 1I7Z Kd = 0.4 uM COC C17 H21 N O4 C[N@]1[C@H....
130 1S3K Kd = 0.24 uM FUC GAL NDG FUC n/a n/a
131 3EYV - FUC GAL NDG FUC n/a n/a
132 2O5Z Kd = 110 mM ANO C19 H28 O2 C[C@]12CCC....
133 25C8 - GEP C19 H29 N2 O3 C[N+]1(CCC....
134 35C8 - NOX C18 H26 N2 O4 c1cc(ccc1C....
135 2AJX - TGN C16 H22 N O5 P C[N@]1[C@H....
136 2AJZ - ECG C10 H17 N O3 C[N@]1[C@H....
137 2AK1 - BEZ C7 H6 O2 c1ccc(cc1)....
138 2AJV - COC C17 H21 N O4 C[N@]1[C@H....
139 2AJY - ECG C10 H17 N O3 C[N@]1[C@H....
140 1FL3 Kd = 0.16 uM SPB C19 H19 N O3 c1ccc(cc1)....
141 3CFB - SPB C19 H19 N O3 c1ccc(cc1)....
142 1UB5 - SPB C19 H19 N O3 c1ccc(cc1)....
143 1A4K Kd = 0.01 uM FRA C21 H23 N3 O7 CC(=O)Nc1c....
144 1IND Ka = 1.1e+10 M^-1 EOT C20 H28 N4 O9 S c1cc(ccc1C....
145 3IJH Kd = 100 uM KO2 C11 H18 O9 C=CCO[C@@]....
146 1UM4 - SH4 C17 H19 N O4 P C[C@@H](c1....
147 1UM5 - SS1 C8 H10 O C[C@@H](c1....
148 3UO1 - GLU PRO GLN ALA PRO TRP MET GLU GLN n/a n/a
149 3V52 - GLU PRO GLN ALA PRO TRP MET GLU n/a n/a
150 3UYR - GLU PRO GLN ALA PRO TRP MET GLU n/a n/a
151 3V4U - GLU PRO GLN ALA PRO TRP MET GLU GLN n/a n/a
152 1ZEA Kd = 6 uM DVA DPR GLY DSN DGN DHI DTY DAS DSN n/a n/a
153 4OCX Kd = 3.6 pM MT1 C20 H23 N8 O5 CN(Cc1cnc2....
154 1MEX - RAC C18 H18 N2 O5 CN(C)C(=O)....
155 1FLR Kd = 0.1 nM FLU C20 H12 O5 c1ccc(c(c1....
156 1VPO Kd = 3e-06 M TES C19 H28 O2 C[C@]12CC[....
157 1C5C Kd = 110 nM TK4 C12 H11 N O7 S2 CC(=O)Nc1c....
158 2PCP Kd = 2 nM 1PC C17 H25 N c1ccc(cc1)....
159 3QCU - NKN C17 H35 O7 P CCCCCCCCCC....
160 4ONF - ASP ALA GLU PHE ARG HIS ASP n/a n/a
161 1D6V Kd = 670 nM HOP C23 H27 N O4 c1ccc(cc1)....
162 1Q0Y Kd ~ 1 nM MOI C17 H19 N O3 C[N@]1CC[C....
163 1KEL Kd = 52 nM AAH C13 H19 N2 O7 P c1cc(ccc1C....
164 1JGU - HBC C20 H21 N O c1ccc(cc1)....
165 2DDQ - HRB C17 H27 N3 O5 CCCCC[C@@H....
166 3TWC - AML MAN MAN MAN MAN MAN MAN MAN MAN n/a n/a
167 3TV3 - AML MAN MAN MAN MAN MAN MAN MAN MAN n/a n/a
168 3O6M Kd = 33 nM PRO LYS LEU GLU PRO TRP LYS HIS PRO n/a n/a
169 2DQU Ki = 50 nM CPD C28 H36 Cl2 F3 N6 O8 P CCNC(=O)N(....
170 2DQT Ki = 50 nM CPD C28 H36 Cl2 F3 N6 O8 P CCNC(=O)N(....
171 1MFB - GLA MAN RAM RAM ABE MAN GLA n/a n/a
172 1MFD Kd = 4.9 uM GLA MMA ABE n/a n/a
173 1MFC - GLA MAN RAM ABE n/a n/a
174 1MFE - GLA MAN ABE n/a n/a
175 1IGJ Kd = 0.1 nM DGX C41 H64 O14 C[C@@H]1[C....
176 1JGL Kd = 2 nM EST C18 H24 O2 C[C@]12CC[....
177 3T0W - DIW C26 H29 N2 O3 S CC1(c2cccc....
178 1UZ8 Kd = 10.75 uM MAG FUC GAL n/a n/a
179 1A0Q Ki = 27 nM HEP C15 H22 N O6 P CCCC[C@H](....
180 1RUM - BEZ C7 H6 O2 c1ccc(cc1)....
181 1ND0 - DP4 C14 H23 N O Si C[N+]1(CCC....
182 1RU9 - BEZ C7 H6 O2 c1ccc(cc1)....
183 1RUL - BEZ C7 H6 O2 c1ccc(cc1)....
184 3LEX Kd = 6.44 nM LEU LEU GLU LEU ASP LYS TRP ALA NH2 n/a n/a
185 3LEY - LEU LEU GLU LEU ASP LYS TRP ALA NH2 n/a n/a
186 1RUP - BEZ C7 H6 O2 c1ccc(cc1)....
187 1RUK - BEZ C7 H6 O2 c1ccc(cc1)....
188 1NCW - BEZ C7 H6 O2 c1ccc(cc1)....
189 1RUA - BEZ C7 H6 O2 c1ccc(cc1)....
190 2Z93 Kd = 11.1 nM END C17 H24 O7 C1C=CCO[C@....
191 2Z92 Kd = 66.7 nM ENE C22 H30 O8 C1C=CCO[C@....
192 2R0W - ASP ALA GLU PHE ARG HIS ASP SER n/a n/a
193 3EYS Kd = 3000 nM PCA PHE ARG HIS ASP SER n/a n/a
194 2IPU - ASP ALA GLU PHE ARG HIS ASP SER n/a n/a
195 2R0Z Kd = 3400 nM ALA LYS PHE ARG HIS ASP n/a n/a
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: HEP; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 HEP 1 1
Similar Binding Sites
Pocket no: 1; Query (leader) PDB : 1A0Q; Ligand: HEP; Similar sites found: 173
This union binding pocket (no: 1) in the query (biounit: 1a0q.bio1) has 12 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc)
1 1A0Q HEP 2.043e-14 1
2 1EAP HEP 5.781e-10 0.77604
3 1GAF NPE 4.958e-06 0.59094
4 1MEX RAC 4.051e-05 0.52289
5 1YEJ PNF 0.0008671 0.49491
6 1D6V HOP 0.0002385 0.49376
7 1MH5 HAL 0.0007189 0.48381
8 1UM5 SS1 0.0004972 0.48173
9 1F3D TPM 0.0005528 0.4618
10 1Y0G 8PP 0.004518 0.45932
11 2C1P FNZ 0.0007322 0.45683
12 4JVF 17X 0.004269 0.45378
13 4P5Z Q7M 0.01125 0.44728
14 3THB 3TA 0.01127 0.43541
15 4N1T 2GD 0.005757 0.4333
16 2X32 OTP 0.01475 0.43091
17 2X34 UQ8 0.01568 0.43023
18 3EKK GS2 0.007665 0.42953
19 2IFW ACE 0.01287 0.42705
20 3U6W KIV 0.00172 0.42634
21 3E2M E2M 0.01425 0.42485
22 3LXN MI1 0.00913 0.42339
23 1SR9 KIV 0.002027 0.42226
24 3KDJ A8S 0.009389 0.42108
25 4IEU 2CO 0.006129 0.42075
26 2TPS TPS 0.01416 0.42051
27 1I7Z COC 0.008103 0.42044
28 1QFT HSM 0.00955 0.41903
29 2Z93 END 0.006914 0.41802
30 3D78 NBB 0.02523 0.41761
31 3B6R ADP 0.009204 0.41629
32 1JGL EST 0.005532 0.41543
33 1V0O INR 0.01267 0.41459
34 4AZW ATP 0.01296 0.4139
35 4H6B 10X 0.007732 0.41376
36 4H6B 10Y 0.00882 0.41376
37 2I8T GDD 0.01434 0.41323
38 1QRP HH0 0.02045 0.41299
39 3E85 BSU 0.03717 0.41193
40 3AMN CBI 0.01747 0.4117
41 3T0X DIW 0.01137 0.40941
42 4H3Q ANP 0.01696 0.40923
43 2BPM 529 0.04597 0.40879
44 2WU6 DKI 0.0169 0.40841
45 35C8 NOX 0.01021 0.40823
46 1QIN GIP 0.03735 0.4077
47 2NNQ T4B 0.04122 0.40698
48 3E5A VX6 0.02566 0.40593
49 3ZM6 2GN 0.02463 0.40531
50 3D72 FAD 0.03943 0.40468
51 2Y88 2ER 0.03152 0.40432
52 1C5C TK4 0.008567 0.40391
53 2D7I UDP 0.01579 0.40347
54 2VQD AP2 0.02613 0.40326
55 1H8S AIC 0.01037 0.40121
56 3N0Y APC 0.03104 0.40114
57 4GJY OGA 0.01076 0.40105
58 4IGQ OGA 0.02159 0.40064
59 2XN5 FUN 0.02282 0.40049
60 2GQS C2R 0.02149 0.39943
61 4BKY 82B 0.02547 0.39937
62 4BG4 ADP 0.02186 0.39829
63 1UU6 BGC 0.04234 0.39806
64 2YG2 FLC 0.03498 0.39723
65 1Q8Y ADP 0.0274 0.3971
66 1EPB REA 0.01363 0.39699
67 2Y3S TIR 0.01641 0.39696
68 4OH4 ANP 0.02325 0.39658
69 2EVA ADN 0.04326 0.39653
70 1WBI BTN 0.02461 0.39643
71 2XNM WGZ 0.0356 0.39636
72 3CFD SPB 0.02606 0.39623
73 1VJY 460 0.03876 0.39607
74 3NMH PYV 0.0405 0.39606
75 4FL3 ANP 0.02897 0.39603
76 3LKM AMP 0.02572 0.39588
77 2HF9 GSP 0.03619 0.39583
78 4O9G T46 0.02545 0.39578
79 3HBN UDP 0.02041 0.39564
80 4BFM ANP 0.02167 0.39537
81 2XIQ MLC 0.04708 0.39537
82 4MKC 4MK 0.03137 0.39463
83 4I94 ANP 0.02901 0.39419
84 1LVM ACE 0.04125 0.39415
85 2BWA GLC 0.02497 0.39387
86 3EYG MI1 0.02994 0.39382
87 2E27 AB0 0.0151 0.39316
88 2BWA GLC 0.02609 0.39261
89 3WEC AUI 0.02379 0.39238
90 2NRY STU 0.02964 0.39233
91 1ZB6 GST 0.03699 0.3921
92 4GGZ BTN 0.02255 0.39184
93 4IJP 1EH 0.03298 0.39182
94 3RGA LSB 0.02305 0.39163
95 1GG6 APL 0.005877 0.39143
96 4BMX ADE 0.03256 0.39104
97 2Z6D FMN 0.0382 0.39004
98 3ZDS HMQ 0.02261 0.38998
99 4IX4 ADP 0.04494 0.3895
100 4K3H 1OM 0.03524 0.38947
101 1N9L FMN 0.03774 0.38942
102 4BJ8 BTN 0.03126 0.3892
103 2VD9 IN5 0.03016 0.38907
104 2FVK DUC 0.02019 0.38815
105 4EVQ PHB 0.02606 0.38804
106 1MF4 VAL 0.04693 0.38803
107 4OCT AKG 0.02515 0.38789
108 3O0G 3O0 0.03212 0.38695
109 3C1X CKK 0.0409 0.38669
110 1J3R 6PG 0.02318 0.3866
111 1VFS DCS 0.03982 0.38649
112 4MAE PQQ 0.04541 0.38618
113 1Y0L HAN 0.02669 0.38609
114 2VAG V25 0.03783 0.38584
115 2PR5 FMN 0.04375 0.3858
116 1FWM CB3 0.03063 0.38554
117 1E4X VAL 0.04325 0.38424
118 3AIA SAM 0.04293 0.38413
119 1EBG PAH 0.04983 0.38406
120 3TTI KBI 0.04907 0.38391
121 3IIX MET 0.04198 0.38384
122 4FVQ ATP 0.04523 0.38307
123 3HMO STU 0.04 0.38304
124 3ZDS M8O 0.02619 0.38251
125 2GC0 PAN 0.03898 0.38225
126 3BBD SAH 0.03688 0.38129
127 2DIO EOD 0.04616 0.38063
128 4N6Z 2HW 0.03297 0.38054
129 3ZDS HQ9 0.02846 0.38052
130 4FE3 U5P 0.03626 0.38041
131 3Q60 ATP 0.04172 0.38035
132 2CFC KPC 0.0263 0.38021
133 4N70 2HX 0.04162 0.38003
134 4DEH 0JK 0.03333 0.37994
135 2P3I MNA 0.008231 0.37984
136 4OTH DRN 0.04999 0.37971
137 3ECK XXG 0.0478 0.37951
138 2ARC ARA 0.01571 0.37943
139 2RJH DCS 0.0346 0.37935
140 4CPH LH4 0.0482 0.37873
141 3A6T 8OG 0.03915 0.37792
142 3CXW 7CP 0.04001 0.37776
143 1T0A FPP 0.04761 0.3775
144 4J8T DOG 0.04857 0.37719
145 1KQR MNA 0.005115 0.37696
146 3QUP LUN 0.04964 0.37672
147 4AVB CMP 0.04892 0.37663
148 3PLS ANP 0.04918 0.37611
149 1M0W ANP 0.04621 0.37565
150 1T2W LEU 0.02275 0.37423
151 1OF8 PEP 0.04833 0.37382
152 1SN0 T44 0.04602 0.37379
153 3MPB FRU 0.03858 0.37366
154 3CY2 MB9 0.03545 0.37359
155 4OCX MT1 0.04623 0.37197
156 2FCU AKG 0.04546 0.37183
157 3PB9 1BN 0.02729 0.37169
158 3ZDS OMD 0.04449 0.37152
159 3O94 NCA 0.03963 0.37083
160 1KEL AAH 0.03065 0.3707
161 1NKI PPF 0.04256 0.3675
162 1IGJ DGX 0.02894 0.3673
163 2EG5 XTS 0.04871 0.36717
164 1J71 THR 0.0252 0.3659
165 2XOM GAL 0.007679 0.35894
166 1JBU BEN 0.03309 0.35802
167 3MBC NAP 0.008961 0.3571
168 2OG7 SIN 0.04874 0.35226
169 2VVM PRO 0.02287 0.3522
170 1CEB AMH 0.03483 0.34879
171 4RLL E91 0.03835 0.34798
172 4B1L FRU 0.04169 0.34783
173 4EE7 PIS 0.04303 0.33807
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