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Receptor
PDB id Resolution Class Description Source Keywords
3ROE 2.11 Å NON-ENZYME: BINDING CRYSTAL STRUCTURE OF MOUSE APOLIPOPROTEIN A-I BINDING PROTEI COMPLEX WITH THYMIDINE MUS MUSCULUS ROSSMANN FOLD PROTEIN BINDING
Ref.: IDENTIFICATION OF UNKNOWN PROTEIN FUNCTION USING ME COCKTAIL SCREENING. STRUCTURE V. 20 1715 2012
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
THM A:265;
B:265;
C:265;
D:265;
E:265;
F:265;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
none;
none;
submit data
242.229 C10 H14 N2 O5 CC1=C...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3ROE 2.11 Å NON-ENZYME: BINDING CRYSTAL STRUCTURE OF MOUSE APOLIPOPROTEIN A-I BINDING PROTEI COMPLEX WITH THYMIDINE MUS MUSCULUS ROSSMANN FOLD PROTEIN BINDING
Ref.: IDENTIFICATION OF UNKNOWN PROTEIN FUNCTION USING ME COCKTAIL SCREENING. STRUCTURE V. 20 1715 2012
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 510 families.
1 3ROE - THM C10 H14 N2 O5 CC1=CN(C(=....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 391 families.
1 3ROE - THM C10 H14 N2 O5 CC1=CN(C(=....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 298 families.
1 3ROE - THM C10 H14 N2 O5 CC1=CN(C(=....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: THM; Similar ligands found: 73
No: Ligand ECFP6 Tc MDL keys Tc
1 THM 1 1
2 LLT 1 1
3 0DN 0.777778 0.923077
4 TXS 0.704918 0.869565
5 TMP 0.693548 0.859155
6 T3S 0.68254 0.869565
7 TYD 0.641791 0.873239
8 ID2 0.637931 0.910448
9 T3P 0.629032 0.84507
10 TBD 0.623188 0.837838
11 AZZ 0.609375 0.857143
12 TTP 0.605634 0.873239
13 BVD 0.587302 0.953846
14 BTD 0.550725 0.873239
15 3DT 0.540984 0.953846
16 NYM 0.536232 0.835616
17 FDM 0.536232 0.8
18 THP 0.528571 0.84507
19 WMJ 0.525 0.78481
20 DAU 0.52381 0.863014
21 TLO 0.518519 0.849315
22 DT DT DT 0.518519 0.847222
23 ATM 0.513514 0.779221
24 DUR 0.508197 0.952381
25 0TT 0.506494 0.926471
26 3YN 0.5 0.837838
27 1JB 0.494118 0.837838
28 TDX 0.494118 0.849315
29 3R2 0.494118 0.826667
30 TRH 0.494118 0.837838
31 18T 0.494118 0.837838
32 MCY 0.492308 0.925373
33 74W 0.488636 0.775
34 74X 0.488636 0.775
35 DT DT DT DT DT 0.488372 0.824324
36 ATY 0.487179 0.824324
37 DWN 0.482759 0.815789
38 T3Q 0.482759 0.815789
39 T3F 0.482759 0.815789
40 5HU 0.478873 0.873239
41 DT DT PST 0.477273 0.802632
42 T46 0.477273 0.837838
43 0N2 0.477273 0.805195
44 AZD 0.475 0.792208
45 MMF 0.47191 0.815789
46 0FX 0.47191 0.815789
47 UFP 0.464789 0.786667
48 2DT 0.463768 0.833333
49 QDM 0.461538 0.805195
50 BRU 0.458333 0.786667
51 FNF 0.456522 0.826667
52 AKM 0.456522 0.775
53 1YF 0.456522 0.826667
54 JHZ 0.456522 0.794872
55 5IU 0.452055 0.786667
56 4TG 0.451613 0.826667
57 BVP 0.435897 0.821918
58 T5A 0.431373 0.756098
59 TMC 0.426471 0.882353
60 ABT 0.425287 0.772152
61 DCZ 0.424242 0.880597
62 LDC 0.424242 0.880597
63 QUH 0.42 0.815789
64 FUH 0.42 0.815789
65 4TA 0.419048 0.743902
66 D3T 0.417722 0.847222
67 DT ME6 DT 0.415842 0.802632
68 5MD 0.411765 0.953125
69 DPB 0.407407 0.783784
70 TPE 0.406593 0.802632
71 5BT 0.405797 0.84507
72 B86 0.405797 0.84507
73 ADS THS THS THS 0.40367 0.738095
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3ROE; Ligand: THM; Similar sites found with APoc: 40
This union binding pocket(no: 1) in the query (biounit: 3roe.bio2) has 15 residues
No: Leader PDB Ligand Sequence Similarity
1 3KP6 SAL None
2 2G2Y MLI 1.50943
3 2P9H IPT 1.88679
4 4WGF HX2 1.95122
5 3FWN 6PG 2.26415
6 3FWN ATR 2.26415
7 1CY2 TMP 2.26415
8 3MG9 GHP 3MY 3FG GHP GHP OMY 3FG 2.64151
9 2IZ1 RES 2.64151
10 5DRB 5FJ 2.64151
11 2C6Q NDP 3.01887
12 2H7C COA 3.01887
13 2PID YSA 3.01887
14 4NJH SAM 3.04348
15 4NJH 2K8 3.04348
16 1WY7 SAH 3.38164
17 5HV0 AKG 3.68664
18 4J6C STR 3.77358
19 2ADA HPR 3.97727
20 3KDU NKS 4.15094
21 4L9Z COA 4.15094
22 4L9Z OXL 4.15094
23 3GN8 DEX 4.41767
24 6FQZ 6PG 4.5283
25 2IVD FAD 4.5283
26 3NTD FAD 4.90566
27 3BEJ MUF 5.04202
28 3SCM LGN 5.7971
29 3HB5 E2B 6.41509
30 2OBD PCW 6.41509
31 2WCV FUC 6.42857
32 4ELG 52I 6.62651
33 4ELG 52J 6.62651
34 4WT2 3UD 6.66667
35 4D7M TDC 8.29493
36 3RMK BML 9.15033
37 4J25 OGA 9.17031
38 2ZCQ B65 9.43396
39 2GWH PCI 10.1887
40 1TUK PGM 10.4478
Pocket No.: 2; Query (leader) PDB : 3ROE; Ligand: THM; Similar sites found with APoc: 276
This union binding pocket(no: 2) in the query (biounit: 3roe.bio2) has 15 residues
No: Leader PDB Ligand Sequence Similarity
1 1UO5 PIH None
2 5MWE TCE None
3 5CHR 4NC None
4 5NNT DPV None
5 1L6O SER LEU LYS LEU MET THR THR VAL None
6 1UO4 PIH None
7 1R6N 434 0.947867
8 1QV1 CZH 1.02564
9 5IJJ I6P 1.04167
10 1TMX HGX 1.36519
11 5KGS 6SR 1.50943
12 6B2M COA 1.50943
13 5WP4 SAH 1.50943
14 1YRX FMN 1.65289
15 1N5S ADL 1.78571
16 6BQC LOP 1.88679
17 5V4R MGT 1.88679
18 5CSD ACD 1.88679
19 6CB2 OLC 1.88679
20 6MPT C30 1.88679
21 4UWJ 7L5 1.88679
22 4UWJ MYA 1.88679
23 4QWT ACD 1.88679
24 3VRV YSD 1.88679
25 5AZC PGT 1.88679
26 3OV6 MK0 1.88679
27 5B25 4QJ 1.88679
28 5U97 PIT 1.88679
29 6ASY ATP 1.88679
30 2JFZ 003 1.96078
31 2JFZ DGL 1.96078
32 5K13 6Q7 2.03252
33 3KXC PLM 2.06186
34 3TGE TGE 2.14724
35 2Q2Y MKR 2.26415
36 2Q2Y ADP 2.26415
37 4BNU 9KQ 2.26415
38 3O01 DXC 2.26415
39 3BJC WAN 2.26415
40 3QCP FAD 2.26415
41 4J7Q B7N 2.26415
42 3ICS FAD 2.26415
43 5CJH 522 2.26415
44 3SQP 3J8 2.26415
45 3FS1 ALA ALA LEU ALA ALA LEU LEU ALA ALA 2.26415
46 5WP5 SAH 2.26415
47 1XX4 BAM 2.29885
48 4KBS PX2 2.32558
49 5LGA 6VH 2.33333
50 2FP2 TSA 2.40964
51 2Z7I 742 2.64151
52 5EK3 5PK 2.64151
53 4OB6 S2T 2.64151
54 5GUE GGS 2.64151
55 2IZ1 ATR 2.64151
56 2IGA XX3 2.64151
57 5HSS 64Z 2.64151
58 4P42 PEE 2.64151
59 1A05 IPM 2.64151
60 2HZL PYR 2.64151
61 4CQM NAP 2.64151
62 1PZO CBT 2.6616
63 1TO9 HMH 2.69231
64 3TJH SER PRO LEU ASP SER LEU TRP TRP ILE 2.75591
65 2EW5 Y12 2.76243
66 5X3R 7Y3 2.92683
67 3KMZ EQO 3.00752
68 3KMR EQN 3.00752
69 3E70 GDP 3.01887
70 1PGP 6PG 3.01887
71 4KVL PLM 3.01887
72 5OSW DIU 3.01887
73 2HFP NSI 3.01887
74 4BXK 1IU 3.01887
75 3G9E RO7 3.01887
76 3ET3 ET1 3.01887
77 2I7N ACO 3.01887
78 1U3D FAD 3.01887
79 3B9Z CO2 3.09278
80 2AK3 AMP 3.09735
81 3NJQ NJQ 3.10881
82 4P3H 25G 3.10881
83 5ECP ATP 3.13901
84 5ECP MET 3.13901
85 5ECP JAA 3.13901
86 5KZV HCD 3.14961
87 2FLI DX5 3.18182
88 4O4Z N2O 3.24675
89 3IS2 FAD 3.24675
90 5TVI MYR 3.26087
91 5TVI O8N 3.26087
92 1S17 GNR 3.33333
93 1LVK MNT BEF 3.39623
94 5MU6 MYA 3.39623
95 5MU6 KFK 3.39623
96 3HP9 CF1 3.39623
97 4C2X NHW 3.39623
98 3DZT EAH 3.39623
99 3LN0 52B 3.39623
100 2NVA PL2 3.39623
101 5UGW GSH 3.42857
102 2ISJ FMN 3.47826
103 3T6E UQ9 3.48837
104 3KPX CZH 3.53535
105 5UC1 486 3.6036
106 1YKD CMP 3.77358
107 4YSX EPH 3.77358
108 1DKF BMS 3.86266
109 5G57 6M5 3.88889
110 1NU4 MLA 4.12371
111 3WHB DCC 4.12371
112 3CV9 VDX 4.12621
113 2XXP DSL 4.15094
114 2BCG GER 4.15094
115 2PX6 DH9 4.15094
116 2W90 6PG 4.15094
117 4V24 GYR 4.15094
118 3Q8G PEE 4.15094
119 6CGN DA 4.15094
120 3ZQE DXC 4.15094
121 2NPA MMB 4.15094
122 1K7L 544 4.15094
123 1T0S BML 4.15094
124 3FEI CTM 4.15094
125 3ITJ FAD 4.15094
126 3SP6 IL2 4.15094
127 3T58 FAD 4.15094
128 6ECT SAM 4.15094
129 5DUF G7A 4.18251
130 5JF2 SF7 4.41176
131 1MT1 AG2 4.42478
132 5B4B LP5 4.43548
133 2WPF WPF 4.5283
134 3L9R L9Q 4.5283
135 3L9R L9R 4.5283
136 2YNC YNC 4.5283
137 3ABI NAD 4.5283
138 2Z9I GLY ALA THR VAL 4.5283
139 4DM8 REA 4.5283
140 2ORV 4TA 4.70085
141 4XU6 TDA 4.7619
142 6A0S NDP 4.90566
143 1IID NHM 4.90566
144 1AKV FMN 4.90566
145 4CYI ATP 4.90566
146 1UKZ ADP 4.92611
147 2FV5 541 4.98084
148 4R38 RBF 5
149 5IF4 6AK 5.03145
150 3RUG DB6 5.05051
151 4V3I ASP LEU THR ARG PRO 5.05837
152 3DCT 064 5.10638
153 6BR8 PGV 5.15873
154 5ICK FEZ 5.24017
155 6A5Y 9R0 5.26316
156 4GU5 FAD 5.28302
157 4O1Z MXM 5.28302
158 5ZM0 FAD 5.28302
159 1IYK MYA 5.28302
160 3X01 AMP 5.28302
161 2QJY SMA 5.28302
162 4OIV XX9 5.30973
163 5G3N X28 5.51181
164 5C1M OLC 5.6
165 3QLM PLM 5.64516
166 4IA6 EIC 5.66038
167 2APC UDM 5.66038
168 4ZBR DIF 5.66038
169 4ZBR NPS 5.66038
170 1TPY 16A 5.66038
171 3GFZ FMN 5.66038
172 2R40 EPH 5.70342
173 4CL6 7SB 5.84795
174 4XRZ SI6 6.03774
175 5N5U 7N8 6.03774
176 3G08 FEE 6.03774
177 4I6G FAD 6.03774
178 3WCA FPS 6.03774
179 4U63 FAD 6.03774
180 5F74 AMP 6.12245
181 1JAY F42 6.13208
182 1LNX URI 6.17284
183 3SFI 3SF 6.35593
184 3HB5 NAP 6.41509
185 1M13 HYF 6.41509
186 5IVX ARG GLY PRO GLY ARG ALA PHE VAL THR ILE 6.41509
187 4MRP GSH 6.41509
188 3V66 D3A 6.41509
189 1A27 EST 6.41509
190 1EWF PC1 6.41509
191 5N9T 8QQ 6.44258
192 1SR7 MOF 6.56371
193 3QUZ QUV 6.639
194 1BII ARG GLY PRO GLY ARG ALA PHE VAL THR ILE 6.72269
195 5F1R 42O 6.75105
196 3P9C SAH 6.79245
197 2BW7 APC 6.79245
198 1P1M MET 6.79245
199 1YUC EPH 6.79245
200 4MA7 P2Z 7.01754
201 3RZ3 U94 7.10383
202 5H94 LYS MET ASN THR GLN PHE THR ALA VAL 7.14286
203 4URX FK1 7.16981
204 6BVM EBV 7.18563
205 6BVK EAV 7.18563
206 6BVJ EAS 7.18563
207 6BVI EC4 7.18563
208 6BVL EBY 7.18563
209 4OAS 2SW 7.29167
210 4EOX 0S5 7.38916
211 5Y02 HBX 7.47664
212 1EM6 NBG 7.54717
213 4KWD JF2 7.54717
214 2XCG XCG 7.54717
215 5NTP 98E 7.56302
216 1QF9 ALF 7.73196
217 1QF9 C5P 7.73196
218 1QF9 ADP 7.73196
219 1G27 BB1 7.7381
220 2O5L MNR 7.84314
221 2X5W K2B 7.92453
222 5A8E XTK 7.92453
223 5AAV GW5 7.93651
224 4WO4 JLS 8
225 3QDJ ALA ALA GLY ILE GLY ILE LEU THR VAL 8
226 3QFJ LEU LEU PHE GLY PHE PRO VAL TYR VAL 8
227 6GH1 ARG LEU PRO ALA LYS ALA PRO LEU LEU 8
228 5JHD GLY ILE LEU GLY PHE VAL PHE THR LEU 8
229 3HUJ AGH 8.08081
230 5WL1 CUY 8.08081
231 5U98 1KX 8.08081
232 5C9J DAO 8.08081
233 5C0C ARG GLN PHE GLY PRO ASP TRP ILE VAL ALA 8.09717
234 2OKL BB2 8.10811
235 5XS3 VAL ARG SER ARG ARG CYS LEU ARG LEU 8.16327
236 5ISZ GLY ILE LEU GLY PHE VAL PHE THR LEU 8.16327
237 1RV1 IMZ 8.23529
238 2J4D FAD 8.30189
239 2DSA GSH 8.37438
240 1Q1Y BB2 8.37696
241 2HW2 RFP 8.39161
242 5IUY BOG 8.67924
243 4XRQ 1B0 9.0566
244 5LX9 OLB 9.15493
245 5W7B MYR 9.21986
246 6GMN F4E 9.27835
247 6GL8 F3Q 9.30233
248 5XNA SHV 9.42029
249 3WYJ H78 9.48617
250 5TBM 79A 10.2564
251 3P7N FMN 10.9434
252 1FO0 ILE ASN PHE ASP PHE ASN THR ILE 11.2069
253 3CXH SMA 11.215
254 1EZV SMA 11.215
255 2IBZ SMA 11.215
256 5DY5 5GR 11.3208
257 1RL4 BRR 11.3208
258 2GJ3 FAD 11.6667
259 4OYA 1VE 12.4528
260 2VWA PTY 13.8614
261 3D9F N6C 14.3396
262 5LXT GDP 14.717
263 5LXT 7AK 14.717
264 2Y69 CHD 17.4603
265 3KO0 TFP 17.8218
266 4OGQ 7PH 18.9189
267 1L0I PSR 20.5128
268 4RYV ZEA 22.5806
269 5Z84 PEK 23.4043
270 5ZCO PEK 23.4043
271 5Z84 CHD 23.4043
272 5W97 CHD 23.4043
273 5ZCO TGL 23.4043
274 2DYR PEK 23.4043
275 2DYS TGL 23.4043
276 5ZCO CHD 23.4043
Pocket No.: 3; Query (leader) PDB : 3ROE; Ligand: THM; Similar sites found with APoc: 8
This union binding pocket(no: 3) in the query (biounit: 3roe.bio3) has 15 residues
No: Leader PDB Ligand Sequence Similarity
1 3NTA FAD 1.88679
2 4JEM C5P 2.35294
3 5L4L NAP 2.64151
4 4LSJ LSJ 3.10078
5 2CJ9 SSA 3.39623
6 3CHT 4NB 4.16667
7 5L7G 6QE 12.4528
8 3RS8 APR 35.0943
Pocket No.: 4; Query (leader) PDB : 3ROE; Ligand: THM; Similar sites found with APoc: 6
This union binding pocket(no: 4) in the query (biounit: 3roe.bio3) has 15 residues
No: Leader PDB Ligand Sequence Similarity
1 3KRL KRL 2.26415
2 1RPJ ALL 2.26415
3 2ZRU FMN 2.64151
4 4UDB CV7 3.77358
5 3GZ9 D32 5.28302
6 3ZLR X0B 9.49367
Pocket No.: 5; Query (leader) PDB : 3ROE; Ligand: THM; Similar sites found with APoc: 13
This union binding pocket(no: 5) in the query (biounit: 3roe.bio1) has 16 residues
No: Leader PDB Ligand Sequence Similarity
1 1FK5 OLA None
2 3BY8 MLT 2.11268
3 3ICR FAD 2.26415
4 5XVG 8FX 2.73038
5 1POC GEL 2.98507
6 4ZS4 ATP 3.39623
7 1YKI FMN 3.68664
8 1YKI NFZ 3.68664
9 4D1J DGJ 4.90566
10 3QJ4 FAD 4.90566
11 4LOC OXM 5.28302
12 3DR4 G4M 5.28302
13 5N69 2OW 5.66038
Pocket No.: 6; Query (leader) PDB : 3ROE; Ligand: THM; Similar sites found with APoc: 16
This union binding pocket(no: 6) in the query (biounit: 3roe.bio1) has 14 residues
No: Leader PDB Ligand Sequence Similarity
1 1ELU PDA 2.26415
2 5YVT NAI 2.26415
3 1ELU CSS 2.26415
4 5E7V M7E 2.33333
5 1X8X TYR 2.64151
6 4J6O CIT 2.65152
7 3CB2 GDP 2.94737
8 5JZJ AN2 3.01887
9 2A9D MTE 3.77358
10 1B8O IMH 4.15094
11 1SOX MTE 4.15094
12 1OKC CXT 4.5283
13 2AMT 1AA 7.54717
14 2A0W DIH 7.92453
15 4R84 CSF 17.7358
16 3OID NDP 18.9922
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