Receptor
PDB id Resolution Class Description Source Keywords
1ZND 1.6 Å NON-ENZYME: TRANSPORT STRONG SOLUTE-SOLUTE DISPERSIVE INTERACTIONS IN A PROTEIN- LIGAND COMPLEX MUS MUSCULUS LIPOCALIN BETA-BARREL TRANSPORT PROTEIN
Ref.: STRONG SOLUTE-SOLUTE DISPERSIVE INTERACTIONS IN A PROTEIN-LIGAND COMPLEX. J.AM.CHEM.SOC. V. 127 17061 2005
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CD A:200;
A:201;
Invalid;
Invalid;
none;
none;
submit data
112.411 Cd [Cd+2...
PE9 A:202;
A:203;
Valid;
Valid;
none;
none;
submit data
88.148 C5 H12 O CCCCC...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1QY1 1.7 Å NON-ENZYME: TRANSPORT THERMODYNAMICS OF BINDING OF 2-METHOXY-3-ISOPROPYLPYRAZINE A METHOXY-3-ISOBUTYLPYRAZINE TO THE MAJOR URINARY PROTEIN MUS MUSCULUS LIPOCALIN BETA-BARREL MUP1 2-METHOXY-3-ISOBUTYLPYRAZINE PROTEIN
Ref.: THERMODYNAMICS OF BINDING OF 2-METHOXY-3-ISOPROPYLP AND 2-METHOXY-3-ISOBUTYLPYRAZINE TO THE MAJOR URINA PROTEIN. J.AM.CHEM.SOC. V. 126 1675 2004
Members (12)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 232 families.
1 1ZNH - OC9 C8 H18 O CCCCCCCCO
2 1JV4 - TZL C7 H11 N S CC[C@@H](C....
3 1ZNE - HE2 C6 H14 O CCCCCCO
4 1ZNL - DE1 C10 H22 O CCCCCCCCCC....
5 2DM5 Kd = 1011.8 uM ODI C8 H18 O2 C(CCCCO)CC....
6 1QY1 Kd = 0.3 uM PRZ C9 H14 N2 O CC(C)Cc1c(....
7 1ZND - PE9 C5 H12 O CCCCCO
8 1ZNG - HE4 C7 H16 O CCCCCCCO
9 1QY2 Kd = 1.8 uM IPZ C8 H12 N2 O CC(C)c1c(n....
10 2NND Kd = 0.87 uM PRZ C9 H14 N2 O CC(C)Cc1c(....
11 1MUP - TZL C7 H11 N S CC[C@@H](C....
12 1YP6 Kd = 0.47 uM PRZ C9 H14 N2 O CC(C)Cc1c(....
70% Homology Family (18)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 197 families.
1 1ZNH - OC9 C8 H18 O CCCCCCCCO
2 1JV4 - TZL C7 H11 N S CC[C@@H](C....
3 1ZNE - HE2 C6 H14 O CCCCCCO
4 1ZNL - DE1 C10 H22 O CCCCCCCCCC....
5 2DM5 Kd = 1011.8 uM ODI C8 H18 O2 C(CCCCO)CC....
6 1QY1 Kd = 0.3 uM PRZ C9 H14 N2 O CC(C)Cc1c(....
7 1ZND - PE9 C5 H12 O CCCCCO
8 1ZNG - HE4 C7 H16 O CCCCCCCO
9 1QY2 Kd = 1.8 uM IPZ C8 H12 N2 O CC(C)c1c(n....
10 2NND Kd = 0.87 uM PRZ C9 H14 N2 O CC(C)Cc1c(....
11 1MUP - TZL C7 H11 N S CC[C@@H](C....
12 1YP6 Kd = 0.47 uM PRZ C9 H14 N2 O CC(C)Cc1c(....
13 3KFG - HTX C7 H14 O CCCCCC(=O)....
14 3KFI - 25R C6 H8 N2 Cc1cnc(cn1....
15 3KFF - XBT C7 H13 N S CC[C@@H](C....
16 3KFH - 2EH C8 H18 O CCCC[C@H](....
17 1I06 - TZL C7 H11 N S CC[C@@H](C....
18 1I05 - LTL C8 H16 O2 CCC(=O)CCC....
50% Homology Family (32)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 181 families.
1 1PBO - SES C10 H18 N2 Se CCCCc1c([s....
2 1G85 Kd = 3.3 uM 3OL C8 H16 O CCCCC[C@H]....
3 1GT4 Kd = 0.3 uM UNA C11 H22 O CCCCCCCCCC....
4 1GT1 Kd = 1.2 uM 3OM C8 H16 O CCCCC[C@@H....
5 2HLV - LIK C12 H20 O2 CCCCC(=C)C....
6 1GT3 Kd = 1.2 uM 3OM C8 H16 O CCCCC[C@@H....
7 1GT5 Kd = 0.8 uM BZQ C13 H10 O c1ccc(cc1)....
8 1HN2 Kd = 3.3 uM 3OL C8 H16 O CCCCC[C@H]....
9 1JV4 - TZL C7 H11 N S CC[C@@H](C....
10 1ZNE - HE2 C6 H14 O CCCCCCO
11 1ZNL - DE1 C10 H22 O CCCCCCCCCC....
12 2DM5 Kd = 1011.8 uM ODI C8 H18 O2 C(CCCCO)CC....
13 1QY1 Kd = 0.3 uM PRZ C9 H14 N2 O CC(C)Cc1c(....
14 1ZND - PE9 C5 H12 O CCCCCO
15 1ZNG - HE4 C7 H16 O CCCCCCCO
16 1QY2 Kd = 1.8 uM IPZ C8 H12 N2 O CC(C)c1c(n....
17 2NND Kd = 0.87 uM PRZ C9 H14 N2 O CC(C)Cc1c(....
18 1MUP - TZL C7 H11 N S CC[C@@H](C....
19 1YP6 Kd = 0.47 uM PRZ C9 H14 N2 O CC(C)Cc1c(....
20 3KFG - HTX C7 H14 O CCCCCC(=O)....
21 3KFI - 25R C6 H8 N2 Cc1cnc(cn1....
22 3KFF - XBT C7 H13 N S CC[C@@H](C....
23 3KFH - 2EH C8 H18 O CCCC[C@H](....
24 1HQP - PRZ C9 H14 N2 O CC(C)Cc1c(....
25 1DZP ic50 = 3.6 uM BZQ C13 H10 O c1ccc(cc1)....
26 1E00 ic50 = 0.8 uM DHM C10 H20 O C[C@H](CCC....
27 1E06 ic50 = 2.5 uM IPB C10 H14 O Cc1ccc(c(c....
28 1DZJ ic50 = 1.3 uM SES C10 H18 N2 Se CCCCc1c([s....
29 1DZM ic50 = 3.9 uM BZM C14 H12 O2 c1ccc(cc1)....
30 1E02 ic50 = 0.7 uM UNA C11 H22 O CCCCCCCCCC....
31 1DZK Kd = 0.8 uM PRZ C9 H14 N2 O CC(C)Cc1c(....
32 1I05 - LTL C8 H16 O2 CCC(=O)CCC....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: PE9; Similar ligands found: 13
No: Ligand ECFP6 Tc MDL keys Tc
1 PE9 1 1
2 1BO 0.714286 0.842105
3 HE2 0.705882 0.95
4 HE4 0.666667 0.904762
5 O8N 0.631579 0.904762
6 OC9 0.631579 0.904762
7 F09 0.631579 0.904762
8 DE1 0.631579 0.904762
9 PL3 0.631579 0.904762
10 1DO 0.631579 0.904762
11 POL 0.5 0.684211
12 BU1 0.5 0.636364
13 9JE 0.4375 0.608696
Similar Ligands (3D)
Ligand no: 1; Ligand: PE9; Similar ligands found: 201
No: Ligand Similarity coefficient
1 BXO 1.0000
2 PUT 1.0000
3 7CL 1.0000
4 AML 1.0000
5 4HA 0.9994
6 ETX 0.9994
7 XAP 0.9987
8 NBN 0.9952
9 5BR 0.9951
10 BUB 0.9807
11 13D 0.9722
12 3CL 0.9703
13 9A7 0.9676
14 O8Y 0.9660
15 YIV 0.9659
16 HP6 0.9636
17 BBU 0.9631
18 BMD 0.9624
19 0CL 0.9612
20 FW5 0.9593
21 SLP 0.9591
22 ABU 0.9579
23 3BB 0.9572
24 3OH 0.9561
25 1KA 0.9559
26 BUA 0.9556
27 EGD 0.9551
28 BAL 0.9549
29 ITU 0.9540
30 SSN 0.9525
31 1SP 0.9521
32 LEA 0.9517
33 CRD 0.9508
34 9A4 0.9503
35 BU4 0.9501
36 PXO 0.9490
37 SGL 0.9488
38 SAR 0.9487
39 3GR 0.9396
40 MTG 0.9388
41 A8C 0.9373
42 266 0.9369
43 CYS 0.9347
44 MLI 0.9329
45 MEU 0.9324
46 SIN 0.9311
47 DE2 0.9311
48 GOL 0.9307
49 PG0 0.9282
50 MSF 0.9269
51 SER 0.9263
52 AOA 0.9261
53 2KT 0.9258
54 HTX 0.9241
55 ISU 0.9225
56 C2N 0.9222
57 DMG 0.9211
58 ABA 0.9205
59 DAV 0.9205
60 P2D 0.9199
61 HX2 0.9199
62 DSS 0.9197
63 PRI 0.9197
64 6NA 0.9196
65 FUM 0.9193
66 MLA 0.9192
67 MAE 0.9179
68 H95 0.9176
69 HSE 0.9155
70 69O 0.9146
71 3SS 0.9141
72 D2P 0.9128
73 OSM 0.9123
74 3HL 0.9118
75 VKC 0.9109
76 BHL 0.9106
77 BHL BHL 0.9106
78 2HA 0.9103
79 GXV 0.9095
80 IVA 0.9094
81 IPU 0.9093
82 3PY 0.9091
83 OCT 0.9087
84 NVA 0.9073
85 MLM 0.9073
86 AAE 0.9072
87 9YL 0.9069
88 LER 0.9062
89 SHO 0.9062
90 KG7 0.9053
91 4MV 0.9052
92 SHF 0.9046
93 16D 0.9044
94 HCS 0.9036
95 DBB 0.9033
96 CHT 0.9028
97 NVI 0.9024
98 25T 0.9019
99 HSM 0.9019
100 JZ5 0.9019
101 HVQ 0.9011
102 COM 0.9009
103 2HE 0.9007
104 1DH 0.8996
105 MRY 0.8996
106 C5J 0.8994
107 HDA 0.8990
108 MTD 0.8989
109 DGY 0.8988
110 OPE 0.8979
111 PG3 0.8978
112 POA 0.8978
113 DQY 0.8972
114 BUQ 0.8971
115 3HR 0.8971
116 MZW 0.8969
117 03W 0.8959
118 BVC 0.8953
119 XPO 0.8949
120 MZ0 0.8948
121 IHG 0.8940
122 9X7 0.8937
123 ORN 0.8937
124 2EZ 0.8937
125 DXX 0.8937
126 DTL 0.8933
127 8X3 0.8933
128 39J 0.8932
129 ETM 0.8931
130 CSS 0.8925
131 TAU 0.8922
132 MMU 0.8920
133 P7I 0.8918
134 9SB 0.8914
135 HV2 0.8914
136 OXL 0.8910
137 HIU 0.8909
138 NMG 0.8906
139 HUI 0.8905
140 OAA 0.8903
141 DCL 0.8894
142 EFS 0.8892
143 TZC 0.8890
144 4SD 0.8880
145 SMV 0.8879
146 PRO 0.8868
147 FJO 0.8856
148 23W 0.8846
149 A20 0.8845
150 CEJ 0.8845
151 OHG 0.8841
152 BP9 0.8841
153 JBN 0.8832
154 2PC 0.8827
155 NLE 0.8818
156 MLT 0.8817
157 DTU 0.8817
158 LMR 0.8815
159 VX 0.8813
160 DCY 0.8808
161 1DU 0.8806
162 TFB 0.8806
163 PYC 0.8804
164 E60 0.8798
165 DCE 0.8784
166 HBX 0.8779
167 LEU 0.8775
168 ASP 0.8775
169 UGC 0.8773
170 SMB 0.8773
171 C21 0.8772
172 2RH 0.8770
173 PGA 0.8757
174 OKG 0.8746
175 SYN 0.8746
176 PRS 0.8742
177 BTL 0.8739
178 FOA 0.8736
179 TSZ 0.8736
180 XRG 0.8735
181 24T 0.8730
182 TP5 0.8716
183 MPD 0.8706
184 TB6 0.8692
185 JYD 0.8691
186 7VD 0.8685
187 PAE 0.8683
188 ASN 0.8681
189 S0H 0.8678
190 COI 0.8674
191 DTT 0.8672
192 THE 0.8670
193 CP 0.8658
194 1BP 0.8652
195 DAS 0.8633
196 GLY GLY 0.8620
197 BHH 0.8615
198 SAT 0.8597
199 FQI 0.8577
200 NMU 0.8558
201 GUA 0.8548
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1QY1; Ligand: PRZ; 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: 1qy1.bio2) has 23 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 1QY1; Ligand: PRZ; 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: 1qy1.bio2) has 23 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 1QY1; Ligand: PRZ; Similar sites found with APoc: 1
This union binding pocket(no: 3) in the query (biounit: 1qy1.bio1) has 23 residues
No: Leader PDB Ligand Sequence Similarity
1 4K55 H6P 8.87097
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