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Receptor
PDB id Resolution Class Description Source Keywords
2E3N 1.4 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF CERT START DOMAIN IN COMPLEX WITH C6- CERAMIDE (P212121) HOMO SAPIENS LIPID TRANSFER PROTEIN CERT CERAMIDE TRANSFER LIPID TRANSPORT
Ref.: STRUCTURAL BASIS FOR SPECIFIC LIPID RECOGNITION BY CERT RESPONSIBLE FOR NONVESICULAR TRAFFICKING OF CERAMIDE. PROC.NATL.ACAD.SCI.USA V. 105 488 2008
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
6CM A:600;
Valid;
none;
submit data
397.635 C24 H47 N O3 CCCCC...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2E3N 1.4 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF CERT START DOMAIN IN COMPLEX WITH C6- CERAMIDE (P212121) HOMO SAPIENS LIPID TRANSFER PROTEIN CERT CERAMIDE TRANSFER LIPID TRANSPORT
Ref.: STRUCTURAL BASIS FOR SPECIFIC LIPID RECOGNITION BY CERT RESPONSIBLE FOR NONVESICULAR TRAFFICKING OF CERAMIDE. PROC.NATL.ACAD.SCI.USA V. 105 488 2008
Members (11)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1443 families.
1 3H3R - 14H C24 H41 N O3 CCCCCCCCCC....
2 2E3R - 18C C36 H71 N O3 CCCCCCCCCC....
3 3H3S - H15 C25 H43 N O3 CCCCCCCCCC....
4 2E3P - 16C C34 H67 N O3 CCCCCCCCCC....
5 2Z9Y - DDR C23 H44 O5 CCCCCCCCCC....
6 3H3Q - H13 C23 H39 N O3 CCCCCCCCCC....
7 2Z9Z - DDR C23 H44 O5 CCCCCCCCCC....
8 2E3N - 6CM C24 H47 N O3 CCCCCCCCCC....
9 2E3O - 16C C34 H67 N O3 CCCCCCCCCC....
10 3H3T - 16H C26 H45 N O3 CCCCCCCCCC....
11 2E3Q - 18C C36 H71 N O3 CCCCCCCCCC....
70% Homology Family (11)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1205 families.
1 3H3R - 14H C24 H41 N O3 CCCCCCCCCC....
2 2E3R - 18C C36 H71 N O3 CCCCCCCCCC....
3 3H3S - H15 C25 H43 N O3 CCCCCCCCCC....
4 2E3P - 16C C34 H67 N O3 CCCCCCCCCC....
5 2Z9Y - DDR C23 H44 O5 CCCCCCCCCC....
6 3H3Q - H13 C23 H39 N O3 CCCCCCCCCC....
7 2Z9Z - DDR C23 H44 O5 CCCCCCCCCC....
8 2E3N - 6CM C24 H47 N O3 CCCCCCCCCC....
9 2E3O - 16C C34 H67 N O3 CCCCCCCCCC....
10 3H3T - 16H C26 H45 N O3 CCCCCCCCCC....
11 2E3Q - 18C C36 H71 N O3 CCCCCCCCCC....
50% Homology Family (11)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1039 families.
1 3H3R - 14H C24 H41 N O3 CCCCCCCCCC....
2 2E3R - 18C C36 H71 N O3 CCCCCCCCCC....
3 3H3S - H15 C25 H43 N O3 CCCCCCCCCC....
4 2E3P - 16C C34 H67 N O3 CCCCCCCCCC....
5 2Z9Y - DDR C23 H44 O5 CCCCCCCCCC....
6 3H3Q - H13 C23 H39 N O3 CCCCCCCCCC....
7 2Z9Z - DDR C23 H44 O5 CCCCCCCCCC....
8 2E3N - 6CM C24 H47 N O3 CCCCCCCCCC....
9 2E3O - 16C C34 H67 N O3 CCCCCCCCCC....
10 3H3T - 16H C26 H45 N O3 CCCCCCCCCC....
11 2E3Q - 18C C36 H71 N O3 CCCCCCCCCC....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 6CM; Similar ligands found: 17
No: Ligand ECFP6 Tc MDL keys Tc
1 6CM 1 1
2 18C 0.94 1
3 16C 0.94 1
4 SPL 0.94 1
5 2ED 0.722222 0.97561
6 1PX 0.630769 0.722222
7 1PZ 0.630769 0.722222
8 1PW 0.514706 0.703704
9 03F 0.488095 0.759259
10 3XU 0.487805 0.619048
11 SQS 0.482759 0.785714
12 SPH 0.482759 0.785714
13 BGC 18C GAL 0.44086 0.732143
14 S1P 0.411765 0.611111
15 1K4 0.40625 0.8
16 LGN 0.405941 0.732143
17 IGC 0.405941 0.732143
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2E3N; Ligand: 6CM; Similar sites found with APoc: 264
This union binding pocket(no: 1) in the query (biounit: 2e3n.bio1) has 33 residues
No: Leader PDB Ligand Sequence Similarity
1 1NU4 MLA None
2 1UO4 PIH None
3 2HJ3 FAD None
4 4WG0 CHD None
5 1OGX EQU None
6 4F4S EFO None
7 4I67 G G G RPC None
8 1ULE GLA GAL NAG None
9 2DUA OXL 1.17647
10 4U0W 16G 1.21951
11 4OAR 2S0 1.56863
12 3BLI PYR 1.56863
13 3U5S FAD 1.5873
14 4YGF AZM 1.7094
15 4MGA 27L 1.96078
16 1GEG GLC 1.96078
17 1Q7E MET 1.96078
18 4MG9 27K 1.96078
19 5ZRR 9J3 1.96078
20 3BJC WAN 1.96078
21 2OG7 SIN 1.96078
22 3RET SAL 1.9802
23 3RET PYR 1.9802
24 2BJ4 OHT 1.98413
25 4TV1 36M 1.99203
26 5X13 HC4 2.12766
27 4I9B 1KA 2.35294
28 1TV5 N8E 2.35294
29 2QCX PF1 2.35294
30 5WBF LAC 2.35294
31 2OZ5 7XY 2.35294
32 5C3R AKG 2.35294
33 5C3R HMU 2.35294
34 4B1X LAB 2.35294
35 4COQ SAN 2.35294
36 1SGJ OAA 2.35294
37 4OPC FDA 2.35294
38 4IPN 1FT 2.35294
39 2ZCQ B65 2.35294
40 2BP1 FLC 2.35294
41 4PTX BGC 2.35294
42 1OQC FAD 2.4
43 3O55 FAD 2.4
44 1Q3A NGH 2.42424
45 3CQL NDG 2.46914
46 3FSY SCA 2.71084
47 1M2Z BOG 2.7451
48 2JC9 ADN 2.7451
49 5G5W R8C 2.7451
50 5WGQ EST 2.7451
51 1M2Z DEX 2.7451
52 3BQD DAY 2.7451
53 5DX3 EST 2.7451
54 4LAM 5CU 2.7451
55 4D4U FUC NDG GAL FUC 2.7451
56 2QZO KN1 2.7451
57 5NBP BGC BGC BGC 2.7451
58 2XN5 FUN 2.7451
59 3QCP FAD 2.7451
60 4NZ6 DLY 2.7451
61 2Q1H AS4 2.8
62 1DEK DGP 2.90456
63 2BHW NEX 3.01724
64 5M37 9SZ 3.04348
65 5M36 9SZ 3.05677
66 5OCA 9QZ 3.13725
67 2UW1 GVM 3.13725
68 2FDW D3G 3.13725
69 5XH2 NPO 3.13725
70 5XQL C2E 3.13725
71 4DXJ 0M9 3.13725
72 3WW2 SF9 3.13725
73 1NX4 AKG 3.13725
74 2WSA MYA 3.13725
75 2WSA 646 3.13725
76 1IZO PAM 3.13725
77 1JH7 UVC 3.1746
78 5C1M OLC 3.2
79 5C1M CLR 3.2
80 2F99 AKV 3.26797
81 3JRS A8S 3.36538
82 5AZC PGT 3.52941
83 1SJD NPG 3.52941
84 4FFG LBS 3.52941
85 4RQL SNE 3.52941
86 4Q0A 4OA 3.52941
87 4FFG 0U8 3.52941
88 1NRL SRL 3.52941
89 5A86 D7E 3.52941
90 5W7B MYR 3.5461
91 1R6N 434 3.79147
92 4DS8 A8S 3.82775
93 5UR6 8KM 3.8674
94 4O4Z N2O 3.8961
95 1ZPD CIT 3.92157
96 3KDJ A8S 3.92157
97 3KPE TM3 3.92157
98 2ADA HPR 3.92157
99 4J6C STR 3.92157
100 1NT4 G1P 3.92157
101 4QM9 CYS 4.04624
102 1Q1Y BB2 4.18848
103 3OJI PYV 4.2328
104 3U6W KIV 4.31373
105 1SR9 KIV 4.31373
106 1UMZ BGC BGC XYS BGC XYS GAL 4.31373
107 6H8S FSZ 4.31373
108 3T58 FAD 4.31373
109 1GP6 QUE 4.31373
110 3W54 RNB 4.31373
111 2Z77 HE7 4.31655
112 2Z77 NCA 4.31655
113 2AGC DAO 4.32099
114 5JO1 6LM 4.32432
115 2W9S TOP 4.34783
116 3TL1 JRO 4.40252
117 6CB2 OLC 4.43686
118 5UGW GSH 4.57143
119 2WG9 OCA 4.61538
120 2Q4G CIT 4.65116
121 5LX9 OLB 4.70588
122 2YIV YIV 4.70588
123 5V3Y 5V8 4.70588
124 3RGA LSB 4.70588
125 3LLI FAD 4.70588
126 3A51 VDY 4.70588
127 1YYE 196 4.70588
128 6CAY ERG 4.73373
129 2PEH LYS ARG LYS SER ARG TRP ASP GLU THR PRO 4.7619
130 5OO5 UUA 4.83871
131 6BYM HC3 4.92611
132 2YJD YJD 5
133 1T27 PCW 5.09804
134 5B25 4QJ 5.09804
135 1U0A BGC BGC BGC BGC 5.14019
136 1J3R 6PG 5.26316
137 3FAL REA 5.3719
138 4CUB GAL NAG 5.46448
139 3B9Z CO2 5.4902
140 3K4Z CBI 5.4902
141 5GLT BGC GAL NAG GAL 5.4902
142 3ET1 ET1 5.4902
143 5MZI FYK 5.4902
144 4YUS FMN 5.4902
145 1MID LAP 5.49451
146 3GWL FAD 5.66038
147 3MBG FAD 5.7554
148 5CHR 4NC 5.83942
149 4DE3 DN8 5.88235
150 3HYW DCQ 5.88235
151 3T7V MD0 5.88235
152 3HP9 CF1 5.88235
153 2CJP VPR 5.88235
154 3P9T TCL 5.93607
155 2V5E SCR 6
156 2ZHL NAG GAL GAL NAG 6.08108
157 1ZED PNP 6.27451
158 3QVI K95 6.27451
159 1XX4 BAM 6.27451
160 3GM5 CIT 6.28931
161 3TW1 AHN 6.32911
162 5UNJ RJW 6.53061
163 5LWY OLB 6.54206
164 4ZGM 32M 6.55738
165 5EY0 GTP 6.56934
166 5FS0 5JC 6.63507
167 6CGN DA 6.66667
168 4K10 NI9 6.66667
169 2RH1 CLR 6.66667
170 2DW7 SRT 6.66667
171 1J78 OLA 6.66667
172 4QEK GLC 6.66667
173 4H6B 10X 6.66667
174 1J78 VDY 6.66667
175 4H6B 10Y 6.66667
176 1SLT NDG GAL 6.71642
177 4WGF HX2 6.82927
178 1JR8 FAD 6.83761
179 2BCG GER 7.05882
180 4H69 10Y 7.2165
181 1ECM TSA 7.33945
182 4UMJ BFQ 7.45098
183 5TDF ADE 7.45098
184 4MRP GSH 7.45098
185 3NMV PYV 7.45098
186 3HR1 PF9 7.45098
187 5C2H 4PX 7.45098
188 2D5X L35 7.53425
189 4URX FK1 7.56757
190 4P3H 25G 7.77202
191 1ZGA HMK 7.84314
192 2HHP FLC 7.84314
193 3KP6 SAL 7.94702
194 4B1M FRU FRU 8.10811
195 6D61 4AA 8.20513
196 4YKI GLY 8.23529
197 5FQK 6NT 8.23529
198 3CXO 3LR 8.23529
199 5OD2 GLC 8.23529
200 6BVI EC4 8.38323
201 6BVL EBY 8.38323
202 6BVJ EAS 8.38323
203 5Y02 HBX 8.41121
204 5Y02 MXN 8.41121
205 5CX6 CDP 8.62745
206 5OKT 9XK 8.62745
207 3F8C HT1 8.73016
208 1N8V BDD 8.92857
209 1SBR VIB 9
210 2Z9I GLY ALA THR VAL 9.25926
211 1T0S BML 9.30233
212 3G58 988 9.41177
213 1I06 TZL 9.44444
214 4RLT FSE 9.52381
215 6GNO XDI 9.62963
216 1NF8 BOG 9.66184
217 1QFT HSM 9.71429
218 1YKD CMP 9.80392
219 4XWM CBK 9.80392
220 4OJ8 AKG 9.80392
221 4UCC ZKW 9.87124
222 4QDF 30Q 10.1961
223 5JSP DQY 10.4478
224 2HFN FMN 10.4575
225 1I0B PEL 10.5882
226 3MDV CL6 10.5882
227 5OLK DTP 11.3725
228 1XMY ROL 11.3725
229 4M1U A2G MBG 11.4286
230 1MT1 AG2 11.5385
231 4BTB PRO PRO PRO PRO PRO PRO PRO PRO PRO 11.7155
232 1B4N GUA 11.7647
233 4YMU ARG 12.2727
234 1UW1 ADP 12.5
235 4HBM 0Y7 12.5
236 5AIG VPR 12.8
237 1KJ1 MAN 12.844
238 1ZEI CRS 13.2075
239 3HSS MLA 13.3333
240 4GNC ASO 13.7255
241 3SAO NKN 14.375
242 3SAO DBH 14.375
243 4WOE ADP 14.5098
244 4EUO ABU 14.5098
245 2QRD ADP 16.0584
246 2CB8 MYA 17.2414
247 1DTL BEP 17.3913
248 2P7Q GG6 18.797
249 2UXI G50 19.0476
250 3WFD AXO 19.863
251 2GBB CIT 20.5128
252 1UUY PPI 21.5569
253 5ZCO CHD 25
254 5Z84 CHD 25
255 5W97 CHD 25
256 5ZCO PGV 25
257 5Z84 PGV 25
258 2DYR PGV 25
259 2DYS PGV 25
260 4OGQ 1O2 27.027
261 4OGQ SQD 27.027
262 4OGQ 7PH 27.027
263 2Y69 CHD 30
264 3N7S 3N7 31.25
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