Receptor
PDB id Resolution Class Description Source Keywords
1I05 2 Å NON-ENZYME: TRANSPORT CRYSTAL STRUCTURE OF MOUSE MAJOR URINARY PROTEIN (MUP-I) COMPLEXED WITH HYDROXY-METHYL-HEPTANONE MUS MUSCULUS LIPOCALIN BETA-BARREL PHEROMONE TRANSPORT PROTEIN
Ref.: STRUCTURAL BASIS OF PHEROMONE BINDING TO MOUSE MAJOR URINARY PROTEIN (MUP-I) PROTEIN SCI. V. 10 997 2001
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CD A:401;
A:402;
A:403;
A:404;
A:405;
A:406;
A:407;
 Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
none;
none;
none;
 submit data
112.411 Cd [Cd+2...
LTL A:408;
 Valid;
 none;
 submit data
144.211 C8 H16 O2 CCC(=...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1I06 1.9 Å NON-ENZYME: TRANSPORT CRYSTAL STRUCTURE OF MOUSE MAJOR URINARY PROTEIN (MUP-I) COMPLEXED WITH SEC-BUTYL-THIAZOLINE MUS MUSCULUS LIPOCALIN BETA-BARREL PHEROMONE TRANSPORT PROTEIN
Ref.: STRUCTURAL BASIS OF PHEROMONE BINDING TO MOUSE MAJOR URINARY PROTEIN (MUP-I) PROTEIN SCI. V. 10 997 2001
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 232 families.
1 1I06 - TZL C7 H11 N S CC[C@@H](C....
2 1I05 - LTL C8 H16 O2 CCC(=O)CCC....
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: LTL; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 LTL 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: LTL; Similar ligands found: 295
No: Ligand Similarity coefficient
1 PGH 0.9955
2 G3P 0.9939
3 13P 0.9880
4 GP9 0.9865
5 G3H 0.9862
6 1GP 0.9827
7 129 0.9754
8 SEP 0.9714
9 3PG 0.9653
10 4LR 0.9610
11 X1S 0.9600
12 PGA 0.9564
13 PSE 0.9523
14 HPV 0.9518
15 SPV 0.9493
16 GLU 0.9488
17 GPJ 0.9475
18 PEP 0.9447
19 OKG 0.9436
20 1SH 0.9427
21 AT3 0.9423
22 CYX 0.9407
23 GPF 0.9405
24 GLY GLY 0.9405
25 CCD 0.9402
26 1SA 0.9373
27 MSL 0.9361
28 HG3 0.9354
29 IP8 0.9353
30 NM3 0.9348
31 CCE 0.9345
32 8K2 0.9333
33 MUC 0.9331
34 9J3 0.9324
35 PPR 0.9310
36 SIN 0.9307
37 OGA 0.9304
38 RTK 0.9300
39 AKG 0.9291
40 3PP 0.9278
41 QMP 0.9269
42 FUM 0.9266
43 0V5 0.9260
44 GLN 0.9256
45 GZ3 0.9251
46 LMR 0.9251
47 9GB 0.9250
48 E4P 0.9246
49 7BC 0.9240
50 TSU 0.9235
51 S2G 0.9229
52 CHH 0.9226
53 9ON 0.9220
54 1DV 0.9220
55 4MV 0.9217
56 KVV 0.9216
57 2CO 0.9215
58 3YP 0.9207
59 DQY 0.9206
60 XYL 0.9196
61 152 0.9195
62 XLS 0.9193
63 OSE 0.9192
64 DGL 0.9181
65 5FX 0.9180
66 AMS 0.9178
67 HSO 0.9161
68 2HG 0.9152
69 HIS 0.9150
70 MEQ 0.9147
71 NF3 0.9145
72 GUA 0.9145
73 EOU 0.9141
74 KQY 0.9138
75 FOM 0.9131
76 OPE 0.9129
77 ACH 0.9127
78 LUQ 0.9127
79 3S5 0.9123
80 HX2 0.9117
81 PC 0.9110
82 MHN 0.9106
83 SD4 0.9098
84 URP 0.9091
85 3OL 0.9091
86 3OM 0.9091
87 PEQ 0.9090
88 4J8 0.9088
89 HPN 0.9082
90 2IT 0.9080
91 AG2 0.9079
92 3SL 0.9077
93 BHH 0.9077
94 SAN 0.9073
95 MLT 0.9073
96 FBW 0.9065
97 TPO 0.9063
98 AL0 0.9063
99 M4S 0.9061
100 ONL 0.9055
101 PLU 0.9052
102 DE5 0.9052
103 N6C 0.9052
104 KMH 0.9051
105 1X4 0.9050
106 ASN 0.9046
107 HGA 0.9045
108 URO 0.9035
109 A20 0.9034
110 FB2 0.9033
111 DHM 0.9028
112 6NA 0.9024
113 IXW 0.9023
114 RB5 0.9013
115 ASP 0.9010
116 7OD 0.9008
117 SHF 0.9006
118 H95 0.9005
119 DIR 0.8995
120 RNS 0.8993
121 LYS 0.8989
122 DGN 0.8988
123 DLY 0.8987
124 MPH 0.8987
125 650 0.8986
126 DAV 0.8979
127 NMG 0.8979
128 HTX 0.8975
129 PG0 0.8973
130 FBS 0.8971
131 GGL 0.8970
132 5XA 0.8969
133 ONH 0.8969
134 NLP 0.8963
135 0VT 0.8955
136 HL5 0.8952
137 PMB 0.8950
138 OAA 0.8948
139 DHI 0.8943
140 LYN 0.8941
141 KDG 0.8938
142 OEG 0.8938
143 SOL 0.8938
144 K6H 0.8933
145 HBU 0.8932
146 ACA 0.8932
147 DZA 0.8922
148 2FT 0.8921
149 SHV 0.8917
150 SOR 0.8910
151 R67 0.8909
152 ORN 0.8909
153 LFC 0.8908
154 R9M 0.8907
155 MHO 0.8899
156 MED 0.8894
157 TEO 0.8891
158 J9N 0.8887
159 GVM 0.8885
160 PIM 0.8885
161 SME 0.8884
162 KVP 0.8883
163 MTL 0.8880
164 I38 0.8880
165 PO6 0.8878
166 FOC 0.8878
167 PSJ 0.8878
168 X0V 0.8875
169 7WG 0.8871
170 MET 0.8869
171 7C3 0.8866
172 ZBT 0.8862
173 O45 0.8862
174 TZL 0.8860
175 1HS 0.8856
176 G2H 0.8854
177 TPA 0.8854
178 DA4 0.8854
179 FK8 0.8854
180 XRG 0.8852
181 0L1 0.8851
182 XCZ 0.8847
183 TCA 0.8846
184 ISZ 0.8846
185 NM2 0.8845
186 GLO 0.8844
187 FCR 0.8841
188 X1R 0.8837
189 DER 0.8836
190 HMS 0.8834
191 Q07 0.8833
192 XIZ 0.8833
193 GWM 0.8827
194 ALA ALA 0.8826
195 R20 0.8826
196 FEH 0.8825
197 OOG 0.8824
198 49F 0.8821
199 16D 0.8818
200 DAL DAL 0.8815
201 AAS 0.8813
202 4JC 0.8812
203 8EW 0.8812
204 NLE 0.8807
205 TIH 0.8807
206 9X6 0.8807
207 DAS 0.8805
208 KPC 0.8804
209 4SX 0.8803
210 L5V 0.8803
211 DPN 0.8802
212 FBJ 0.8801
213 6TZ 0.8801
214 DXP 0.8800
215 Q9Z 0.8800
216 VKC 0.8799
217 SDD 0.8799
218 6JN 0.8796
219 K6V 0.8794
220 98J 0.8793
221 HPS 0.8788
222 SYM 0.8786
223 MAJ 0.8773
224 KMT 0.8772
225 HQJ 0.8771
226 FBM 0.8770
227 ZGL 0.8766
228 F9P 0.8761
229 OCT 0.8760
230 UN1 0.8760
231 EVF 0.8759
232 EKZ 0.8758
233 CFI 0.8758
234 PIY 0.8757
235 3LR 0.8755
236 CCU 0.8754
237 OCA 0.8751
238 PHE 0.8745
239 BHO 0.8739
240 AHN 0.8736
241 RNT 0.8736
242 MPV 0.8733
243 NIZ 0.8733
244 BHL 0.8732
245 8GL 0.8729
246 I1E 0.8727
247 MES 0.8724
248 RB0 0.8720
249 FQI 0.8720
250 3BU 0.8720
251 F4E 0.8719
252 AOS 0.8718
253 PPY 0.8714
254 7UC 0.8713
255 3HG 0.8709
256 K34 0.8706
257 GOJ 0.8706
258 IWT 0.8701
259 36E 0.8697
260 P22 0.8696
261 NSB 0.8691
262 MLZ 0.8689
263 DYT 0.8688
264 2RH 0.8688
265 GLY ALA 0.8688
266 TIU 0.8687
267 NSD 0.8686
268 2EH 0.8674
269 DYA 0.8670
270 IFP 0.8669
271 7VP 0.8668
272 TAG 0.8665
273 HIC 0.8655
274 FUD 0.8653
275 B40 0.8649
276 LPK 0.8648
277 HX4 0.8645
278 B3U 0.8645
279 2F6 0.8641
280 HF2 0.8631
281 RP3 0.8628
282 RAT 0.8608
283 258 0.8601
284 2JJ 0.8586
285 PKU 0.8580
286 CS2 0.8574
287 4TB 0.8568
288 Q06 0.8560
289 SSB 0.8559
290 SHO 0.8558
291 5WZ 0.8558
292 EDR 0.8551
293 HHI 0.8548
294 0CG 0.8537
295 CXP 0.8535
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1I06; Ligand: TZL; Similar sites found with APoc: 2
This union binding pocket(no: 1) in the query (biounit: 1i06.bio1) has 14 residues
No: Leader PDB Ligand Sequence Similarity
1 1DZK PRZ 47.7707
2 1DZK PRZ 47.7707
APoc FAQ
Feedback