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Receptor
PDB id Resolution Class Description Source Keywords
3F3E 1.8 Å NON-ENZYME: TRANSPORT CRYSTAL STRUCTURE OF LEUT BOUND TO L-LEUCINE (30 MM) AND SODIUM AQUIFEX AEOLICUS SLC6 NSS TRANSMEMBRANE SODIUM-COUPLED TRANSPORTER SYMPORT TRANSPORT TRANSPORT PROTEIN
Ref.: A COMPETITIVE INHIBITOR TRAPS LEUT IN AN OPEN-TO-OUT CONFORMATION. SCIENCE V. 322 1655 2008
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
BOG A:701;
A:702;
A:703;
A:704;
A:705;
A:706;
A:707;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
none;
submit data
292.369 C14 H28 O6 CCCCC...
LEU A:601;
Valid;
none;
Ki = 16 nM
131.173 C6 H13 N O2 CC(C)...
NA A:751;
A:752;
Part of Protein;
Part of Protein;
none;
none;
submit data
22.99 Na [Na+]
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3F3E 1.8 Å NON-ENZYME: TRANSPORT CRYSTAL STRUCTURE OF LEUT BOUND TO L-LEUCINE (30 MM) AND SODIUM AQUIFEX AEOLICUS SLC6 NSS TRANSMEMBRANE SODIUM-COUPLED TRANSPORTER SYMPORT TRANSPORT TRANSPORT PROTEIN
Ref.: A COMPETITIVE INHIBITOR TRAPS LEUT IN AN OPEN-TO-OUT CONFORMATION. SCIENCE V. 322 1655 2008
Members (24)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 209 families.
1 3GJD - BOG C14 H28 O6 CCCCCCCCO[....
2 4MMB - SRE C17 H17 Cl2 N CN[C@H]1CC....
3 3MPQ - LEU C6 H13 N O2 CC(C)C[C@@....
4 3F3A Ki = 64800 nM TRP C11 H12 N2 O2 c1ccc2c(c1....
5 3F3E Ki = 16 nM LEU C6 H13 N O2 CC(C)C[C@@....
6 2Q72 ic50 = 2090 uM IXX C19 H24 N2 CN(C)CCCN1....
7 2A65 - LEU C6 H13 N O2 CC(C)C[C@@....
8 4MME Kd = 318 nM 29Q C16 H13 Cl N2 O c1ccc2c(c1....
9 3F3C Ki = 950 nM PFF C9 H10 F N O2 c1cc(ccc1C....
10 3USG - LEU C6 H13 N O2 CC(C)C[C@@....
11 3USP - LEU C6 H13 N O2 CC(C)C[C@@....
12 3GWU ic50 = 19.7 uM SRE C17 H17 Cl2 N CN[C@H]1CC....
13 2QEI ic50 ~ 5 uM CXX C19 H23 Cl N2 CN(C)CCCN1....
14 3F4I - MSE C5 H11 N O2 Se C[Se]CC[C@....
15 3GWW ic50 = 355 mM SFX C17 H18 F3 N O CNCC[C@@H]....
16 3F3D Ki = 232 nM MET C5 H11 N O2 S CSCC[C@@H]....
17 3F4J Ki = 322000 nM GLY C2 H5 N O2 C(C(=O)O)N
18 2QB4 - DSM C18 H22 N2 CNCCCN1c2c....
19 3MPN - LEU C6 H13 N O2 CC(C)C[C@@....
20 2Q6H ic50 = 250 uM CXX C19 H23 Cl N2 CN(C)CCCN1....
21 3F48 Ki = 3320 nM ALA C3 H7 N O2 C[C@@H](C(....
22 4MMD - 29E C18 H19 N O S CNCC[C@@H]....
23 3GWV ic50 = 2.54 mM RFX C17 H18 F3 N O CNCC[C@H](....
24 4MMC - 29J C16 H25 N O2 CN(C)C[C@@....
70% Homology Family (24)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 175 families.
1 3GJD - BOG C14 H28 O6 CCCCCCCCO[....
2 4MMB - SRE C17 H17 Cl2 N CN[C@H]1CC....
3 3MPQ - LEU C6 H13 N O2 CC(C)C[C@@....
4 3F3A Ki = 64800 nM TRP C11 H12 N2 O2 c1ccc2c(c1....
5 3F3E Ki = 16 nM LEU C6 H13 N O2 CC(C)C[C@@....
6 2Q72 ic50 = 2090 uM IXX C19 H24 N2 CN(C)CCCN1....
7 2A65 - LEU C6 H13 N O2 CC(C)C[C@@....
8 4MME Kd = 318 nM 29Q C16 H13 Cl N2 O c1ccc2c(c1....
9 3F3C Ki = 950 nM PFF C9 H10 F N O2 c1cc(ccc1C....
10 3USG - LEU C6 H13 N O2 CC(C)C[C@@....
11 3USP - LEU C6 H13 N O2 CC(C)C[C@@....
12 3GWU ic50 = 19.7 uM SRE C17 H17 Cl2 N CN[C@H]1CC....
13 2QEI ic50 ~ 5 uM CXX C19 H23 Cl N2 CN(C)CCCN1....
14 3F4I - MSE C5 H11 N O2 Se C[Se]CC[C@....
15 3GWW ic50 = 355 mM SFX C17 H18 F3 N O CNCC[C@@H]....
16 3F3D Ki = 232 nM MET C5 H11 N O2 S CSCC[C@@H]....
17 3F4J Ki = 322000 nM GLY C2 H5 N O2 C(C(=O)O)N
18 2QB4 - DSM C18 H22 N2 CNCCCN1c2c....
19 3MPN - LEU C6 H13 N O2 CC(C)C[C@@....
20 2Q6H ic50 = 250 uM CXX C19 H23 Cl N2 CN(C)CCCN1....
21 3F48 Ki = 3320 nM ALA C3 H7 N O2 C[C@@H](C(....
22 4MMD - 29E C18 H19 N O S CNCC[C@@H]....
23 3GWV ic50 = 2.54 mM RFX C17 H18 F3 N O CNCC[C@H](....
24 4MMC - 29J C16 H25 N O2 CN(C)C[C@@....
50% Homology Family (24)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 149 families.
1 3GJD - BOG C14 H28 O6 CCCCCCCCO[....
2 4MMB - SRE C17 H17 Cl2 N CN[C@H]1CC....
3 3MPQ - LEU C6 H13 N O2 CC(C)C[C@@....
4 3F3A Ki = 64800 nM TRP C11 H12 N2 O2 c1ccc2c(c1....
5 3F3E Ki = 16 nM LEU C6 H13 N O2 CC(C)C[C@@....
6 2Q72 ic50 = 2090 uM IXX C19 H24 N2 CN(C)CCCN1....
7 2A65 - LEU C6 H13 N O2 CC(C)C[C@@....
8 4MME Kd = 318 nM 29Q C16 H13 Cl N2 O c1ccc2c(c1....
9 3F3C Ki = 950 nM PFF C9 H10 F N O2 c1cc(ccc1C....
10 3USG - LEU C6 H13 N O2 CC(C)C[C@@....
11 3USP - LEU C6 H13 N O2 CC(C)C[C@@....
12 3GWU ic50 = 19.7 uM SRE C17 H17 Cl2 N CN[C@H]1CC....
13 2QEI ic50 ~ 5 uM CXX C19 H23 Cl N2 CN(C)CCCN1....
14 3F4I - MSE C5 H11 N O2 Se C[Se]CC[C@....
15 3GWW ic50 = 355 mM SFX C17 H18 F3 N O CNCC[C@@H]....
16 3F3D Ki = 232 nM MET C5 H11 N O2 S CSCC[C@@H]....
17 3F4J Ki = 322000 nM GLY C2 H5 N O2 C(C(=O)O)N
18 2QB4 - DSM C18 H22 N2 CNCCCN1c2c....
19 3MPN - LEU C6 H13 N O2 CC(C)C[C@@....
20 2Q6H ic50 = 250 uM CXX C19 H23 Cl N2 CN(C)CCCN1....
21 3F48 Ki = 3320 nM ALA C3 H7 N O2 C[C@@H](C(....
22 4MMD - 29E C18 H19 N O S CNCC[C@@H]....
23 3GWV ic50 = 2.54 mM RFX C17 H18 F3 N O CNCC[C@H](....
24 4MMC - 29J C16 H25 N O2 CN(C)C[C@@....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: LEU; Similar ligands found: 32
No: Ligand ECFP6 Tc MDL keys Tc
1 LEU 1 1
2 DBB 0.565217 0.826087
3 ABA 0.565217 0.826087
4 HL5 0.551724 0.740741
5 2RA 0.5 0.62069
6 ALA 0.5 0.681818
7 DAL 0.5 0.681818
8 SER 0.5 0.642857
9 DSN 0.5 0.642857
10 NVA 0.481481 0.8
11 CYS 0.48 0.692308
12 C2N 0.48 0.72
13 DCY 0.48 0.692308
14 DAS 0.461538 0.642857
15 ASP 0.461538 0.642857
16 MLE 0.448276 0.84
17 DAB 0.444444 0.6
18 VAL 0.44 0.772727
19 SYM 0.4375 0.730769
20 ILE 0.428571 0.791667
21 AS2 0.428571 0.692308
22 HCS 0.428571 0.642857
23 API 0.428571 0.62069
24 ONL 0.419355 0.689655
25 NLE 0.419355 0.740741
26 CSS 0.413793 0.62069
27 MSE 0.40625 0.645161
28 MET 0.40625 0.666667
29 MED 0.40625 0.666667
30 DGL 0.4 0.642857
31 GLU 0.4 0.642857
32 GGL 0.4 0.642857
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3F3E; Ligand: LEU; Similar sites found with APoc: 269
This union binding pocket(no: 1) in the query (biounit: 3f3e.bio1) has 38 residues
No: Leader PDB Ligand Sequence Similarity
1 4WG0 CHD None
2 4V2O CLQ None
3 2D0N PRO SER ILE ASP ARG SER THR LYS PRO None
4 1LNX URI None
5 3BJC WAN 0.963391
6 2WPF FAD 1.0101
7 2WPF WPF 1.0101
8 3AQT RCO 1.22449
9 1HV9 UD1 1.31579
10 4RQL SNE 1.47059
11 2Q8G AZX 1.4742
12 2WPW ACO 1.47493
13 4OUE IPT 1.49254
14 2HJR APR 1.52439
15 6C4N NAP 1.55902
16 1MLD CIT 1.59236
17 5UXH GFB 1.63488
18 4I90 CHT 1.65016
19 1V8B ADN 1.67015
20 5KY9 GDP 1.69014
21 5KXQ GDP 1.69492
22 4UMJ BFQ 1.7341
23 3MDV CL6 1.75439
24 4CSD MFU 1.83824
25 6EXF LYS 1.88172
26 4TVD BGC 1.92678
27 1Q19 SSC 1.92678
28 4QO5 NAG 1.92678
29 2ACV UDP 1.94384
30 3BQD DAY 1.96078
31 3WGC PLG 2.05279
32 1KPG 16A 2.09059
33 3U6W KIV 2.10773
34 4G86 BNT 2.11268
35 4N6H EJ4 2.17391
36 5ICK FEZ 2.18341
37 2RH1 CLR 2.2
38 4OIV XX9 2.21239
39 5TZ6 7OD 2.27273
40 5AWM ANP 2.28426
41 5L7G 6QE 2.29508
42 5UY8 AMZ 2.31214
43 1GKZ ADP 2.31959
44 5AZC PGT 2.33333
45 5ENZ UDP 2.33766
46 4M51 BEZ 2.34192
47 4REF 3N0 2.34375
48 1YTV MAL 2.38095
49 4E2J MOF 2.4
50 3ZRM ZRM 2.42588
51 5X3R 7Y3 2.43902
52 5TXR PLP 2.44399
53 4AVV CD 2.45098
54 3KYQ DPV 2.51256
55 6D5X ATP 2.55102
56 2R68 SUP 2.60521
57 1J78 OLA 2.62009
58 4GLW 0XT 2.62295
59 4PTN GXV 2.62391
60 3HMO STU 2.63158
61 4L9Z OXL 2.65487
62 2V7O DRN 2.67857
63 5IKR ID8 2.6975
64 2OWZ CIT 2.71084
65 6F3G CJN 2.71186
66 1LVW TYD 2.71186
67 1EBG PAH 2.75229
68 6BR8 PGV 2.77778
69 6BR8 6OU 2.77778
70 6BR9 6OU 2.78552
71 4OKS 2T9 2.80172
72 5A4W QCT 2.83019
73 1NHZ 486 2.85714
74 2OBM ADP 2.88184
75 2IMP LAC 2.92276
76 4HE2 AMP 2.95858
77 5OM2 DXT 2.98103
78 2VN9 GVD 2.99003
79 4L77 CNL 3.01508
80 2RC8 DSN 3.06122
81 3TDC 0EU 3.08285
82 3EWK FAD 3.0837
83 4EI7 GDP 3.08483
84 5T8O 76Z 3.15186
85 4RC8 STE 3.15315
86 3G89 SAM 3.21285
87 1BYG STU 3.23741
88 3SRV S19 3.2491
89 2WPX ACO 3.27553
90 2ABJ CBC 3.27869
91 2JK0 ASP 3.38462
92 5K52 OCD 3.39623
93 4XUB 43D 3.4188
94 2BHW NEX 3.44828
95 2WDA L42 3.46821
96 2X5F PLP 3.46821
97 5K5M 68T 3.46821
98 6AYH C3G 3.48259
99 3GWN FAD 3.50877
100 4OB6 S2T 3.51906
101 6D5M FW4 3.52697
102 1YUC EPH 3.52941
103 5M45 AMP 3.57143
104 5KAX RHQ 3.61446
105 3NJQ NJQ 3.62694
106 1KYQ NAD 3.64964
107 4XPL ACO 3.68098
108 2ZV2 609 3.69128
109 2Z7R STU 3.73832
110 3ZVS MLI 3.75
111 1YP0 PEF 3.76569
112 2UW1 GVM 3.84615
113 5OSW DIU 3.85356
114 5OSW AE4 3.85356
115 4U9W COA 3.86473
116 1TIQ COA 3.88889
117 3SIX GDP 3.93939
118 3KP6 SAL 3.97351
119 2ET1 GLV 3.9801
120 2WGH DTP 4.04624
121 3P9T TCL 4.10959
122 4RM0 FUC NAG GAL 4.11392
123 4D52 GXL 4.12698
124 4D52 GIV 4.12698
125 4WNP 3RJ 4.18118
126 3SQP 3J8 4.1841
127 3SQP FAD 4.1841
128 5V3Y 5V8 4.1958
129 4XFR CIT 4.21546
130 5DNC ASN 4.23892
131 5KOR GDP 4.23892
132 2Z9I GLY ALA THR VAL 4.32099
133 5XEG AKG 4.329
134 4XG0 CIT 4.44965
135 2X2M X2M 4.4586
136 2BIF BOG 4.47761
137 4ZS4 ATP 4.56026
138 3EYK EYK 4.65116
139 3BF8 MLA 4.70588
140 5KZV HCD 4.72441
141 5XK9 GST 4.74138
142 4RDZ MYR 4.74684
143 6BMM OLB 4.77816
144 3RY9 1CA 4.8
145 2Q1H AS4 4.8
146 1YYE 196 4.85075
147 4I9A NCN 4.86111
148 4WH9 3M8 4.91803
149 3GD8 GOL 4.93274
150 3KO0 TFP 4.9505
151 1A8U BEZ 5.05415
152 1U5R ATP 5.17241
153 1MJT NAD 5.18732
154 5J32 IPM 5.21092
155 6BFN DL1 5.26316
156 3KMR EQN 5.26316
157 5A7C 5D4 5.30973
158 1U3R 338 5.39419
159 3OLL EST 5.41667
160 2YJD YJD 5.41667
161 2QA8 GEN 5.42636
162 4K79 GAL A2G 5.45455
163 4MGB XDH 5.4902
164 4MGD 27N 5.4902
165 2IYF UDP 5.54217
166 2BJ4 OHT 5.55556
167 5OCA 9QZ 5.55556
168 2CFC KPC 5.6
169 1ZEI CRS 5.66038
170 2HYQ MAN MAN 5.7377
171 5CGE 51F 5.77617
172 1DKF BMS 6.00858
173 1OYJ GSH 6.06061
174 3UIM ANP 6.13497
175 1MJH ATP 6.17284
176 1N8V BDD 6.25
177 3RLB VIB 6.25
178 4BFM ANP 6.28743
179 2RHO GDP 6.46154
180 5WGD EST 6.51341
181 5WGQ EST 6.51341
182 5DXE EST 6.51341
183 2QZO KN1 6.58915
184 4TUZ 36J 6.66667
185 4MG8 27J 6.66667
186 4MG7 27H 6.66667
187 4MGA 27L 6.66667
188 6F7X MFU 6.66667
189 5I8F ML1 6.66667
190 1HBK MYR 6.74157
191 4IDT T28 6.74157
192 3KAL HGS 6.74374
193 1NF8 BOG 6.76329
194 5KWY C3S 6.76692
195 4TV1 36M 6.77291
196 3UUD EST 6.77291
197 3SAO NKN 6.875
198 2CB8 MYA 6.89655
199 2HKA C3S 6.92308
200 5UNJ RJW 6.93878
201 3W54 RNB 6.99088
202 4BTB PRO PRO PRO PRO PRO PRO PRO PRO PRO 7.11297
203 2PSJ CEI 7.21003
204 2F2G HMH 7.23982
205 4OAS 2SW 7.29167
206 4NSQ COA 7.36842
207 5DEX GLY 7.42049
208 5AEW BNL 7.44681
209 1IUP ALQ 7.44681
210 5GWE GWM 7.51445
211 1T36 U 7.51445
212 1H0A I3P 7.59494
213 6BJO DUY 8
214 1W55 GPP 8.08625
215 5KBE IPH 8.29694
216 1CM0 COA 8.33333
217 2EG5 XTS 8.33333
218 1U59 STU 8.36237
219 4RYV ZEA 8.3871
220 3RMK BML 8.43373
221 4EKQ NPO 8.55615
222 5C1M OLC 8.78378
223 1MID LAP 8.79121
224 1BWO LPC 8.88889
225 3A8H TAY 8.96226
226 5EZU MYR 8.98876
227 5UC4 83S 9.09091
228 4DDY DN6 9.12547
229 4E03 ADP 9.2233
230 6BJ0 G6P 9.24856
231 5LX9 OLB 9.44625
232 5LX9 OLA 9.44625
233 1VKF CIT 9.57447
234 5NVX 4YY 9.61539
235 2YVE MBT 9.72973
236 4P86 5GP 9.83607
237 5LWY OLB 9.93151
238 2DVZ GLU 10.1911
239 5A86 D7E 10.2119
240 4WQ2 3SU 10.4046
241 1T0S BML 10.4651
242 1JX6 AI2 10.5263
243 4XJC TTP 10.79
244 4UA3 COA 10.8247
245 2PYY GLU 10.9649
246 4WGF HX2 11.2195
247 5X2N ALA 11.5207
248 3IA4 MTX 11.7284
249 4MA7 P2Z 11.7371
250 5N18 8HZ 11.9266
251 4WN5 MVC 12.1739
252 5K53 STE 12.2137
253 5KY5 GDP 12.5
254 2CNT COA 12.5
255 5HYR EST 12.7907
256 4F4S EFO 13.1579
257 5NNT DPV 13.5135
258 2VPR TDC 14.4928
259 5KY4 GDP 15
260 4V1F BQ1 15.1163
261 5T85 44G 15.2542
262 2ZHZ ATP 19.1257
263 2Y69 CHD 22.2222
264 4OH4 ANP 23.8095
265 3ZIA ADP 26.2295
266 5ZCO PGV 29.7872
267 2DYR PGV 29.7872
268 5W97 CHD 29.7872
269 2B9H ADP 35.7143
Pocket No.: 2; Query (leader) PDB : 3F3E; Ligand: LEU; 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: 3f3e.bio1) has 38 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 3F3E; Ligand: LEU; Similar sites found with APoc: 16
This union binding pocket(no: 3) in the query (biounit: 3f3e.bio2) has 38 residues
No: Leader PDB Ligand Sequence Similarity
1 4IF4 BEF None
2 5U9J GER 2.36686
3 2RCA GLY 3.42466
4 1OFZ FUC 3.52564
5 1OFZ FUL 3.52564
6 6D5V FVY 3.52697
7 4OJP MAL 4.04624
8 2D3S TNR 4.95868
9 3QXV MTX 5.55556
10 5EEH P9P 5.85106
11 4RPM HXC 6.40394
12 5XJ7 87O 6.46766
13 1OFU GDP 7.5
14 6GYT GLY LEU GLY ALY GLY GLY ALA ALY ALA 8.69565
15 1KTG AMP 15.942
16 2C3W GLC GLC GLC GLC 16.6667
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