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Receptor
PDB id Resolution Class Description Source Keywords
3PUR 2.1 Å EC: 1.14.11.27 CEKDM7A FROM C.ELEGANS, COMPLEX WITH D-2-HG CAENORHABDITIS ELEGANS DEMETHYLASE OXIDOREDUCTASE-OXIDOREDUCTASE INHIBITOR COMPLEX
Ref.: ONCOMETABOLITE 2-HYDROXYGLUTARATE IS A COMPETITIVE OF ALPHA-KETOGLUTARATE-DEPENDENT DIOXYGENASES CANCER CELL V. 19 17 2011
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
2HG A:1000;
C:1000;
Valid;
Valid;
none;
none;
Ki = 10.87 mM
148.114 C5 H8 O5 C(CC(...
FE2 A:1;
C:1;
Part of Protein;
Part of Protein;
none;
none;
submit data
55.845 Fe [Fe+2...
ZN A:2;
A:3;
C:2;
C:3;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
submit data
65.409 Zn [Zn+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3PUR 2.1 Å EC: 1.14.11.27 CEKDM7A FROM C.ELEGANS, COMPLEX WITH D-2-HG CAENORHABDITIS ELEGANS DEMETHYLASE OXIDOREDUCTASE-OXIDOREDUCTASE INHIBITOR COMPLEX
Ref.: ONCOMETABOLITE 2-HYDROXYGLUTARATE IS A COMPETITIVE OF ALPHA-KETOGLUTARATE-DEPENDENT DIOXYGENASES CANCER CELL V. 19 17 2011
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 13 families.
1 3PUQ - AKG C5 H6 O5 C(CC(=O)O)....
2 3PUR Ki = 10.87 mM 2HG C5 H8 O5 C(CC(=O)O)....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 11 families.
1 3PUQ - AKG C5 H6 O5 C(CC(=O)O)....
2 3PUR Ki = 10.87 mM 2HG C5 H8 O5 C(CC(=O)O)....
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 9 families.
1 3PUQ - AKG C5 H6 O5 C(CC(=O)O)....
2 3PUR Ki = 10.87 mM 2HG C5 H8 O5 C(CC(=O)O)....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 2HG; Similar ligands found: 13
No: Ligand ECFP6 Tc MDL keys Tc
1 S2G 1 1
2 2HG 1 1
3 DMR 0.461538 0.809524
4 LMR 0.461538 0.809524
5 MLT 0.461538 0.809524
6 2RH 0.444444 0.652174
7 DGY 0.44 0.666667
8 9ON 0.433333 0.727273
9 DGL 0.433333 0.653846
10 GLU 0.433333 0.653846
11 GGL 0.433333 0.653846
12 HOC 0.411765 0.62963
13 HCT 0.40625 0.8
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3PUR; Ligand: 2HG; Similar sites found with APoc: 301
This union binding pocket(no: 1) in the query (biounit: 3pur.bio1) has 13 residues
No: Leader PDB Ligand Sequence Similarity
1 1EWF PC1 1.09649
2 4FL3 ANP 1.51515
3 1GQG DCD 1.71429
4 3MF2 AMP 1.7341
5 6FXR AKG 1.89394
6 4IZY 1J2 1.89702
7 3TFJ THG 1.89702
8 5IQT AKG 1.90476
9 5IQT 6CU 1.90476
10 4UX9 ANP 1.92308
11 1UNB PN1 1.92926
12 1UNB AKG 1.92926
13 3PQB VGP 1.99601
14 4BG1 OGA 2.06718
15 4BG1 IVL 2.06718
16 5H5A 6OU 2.08333
17 3VKC FPQ 2.0979
18 6BXI ANP 2.1021
19 4MLO PAM 2.17391
20 5O9W AKG 2.17984
21 1UU6 BGC BGC BGC BGC 2.23214
22 2Q8E OGA 2.27273
23 5LRT ADP 2.3622
24 4XAC AKG 2.38095
25 4NPL AKG 2.4
26 5GLT BGC GAL NAG GAL 2.46479
27 1OS7 AKG 2.4735
28 1OS7 TAU 2.4735
29 5UQD AKG 2.48869
30 5V1B 8UY 2.5
31 5XEG AKG 2.5974
32 4J25 OGA 2.62009
33 3W68 VIV 2.63158
34 1OIJ AKG 2.65781
35 1OIK C26 2.65781
36 1OIK AKG 2.65781
37 4WW8 VD9 2.6616
38 1N5S ADL 2.67857
39 5FM0 WAQ 2.69231
40 5FP4 YC8 2.69461
41 4OCT AKG 2.7027
42 5FWJ MMK 2.76008
43 1DMY AZM 2.82258
44 5SVV FMN 2.91971
45 5FP3 3JI 2.94118
46 6F6D AKG 2.94118
47 5IXG OTP 2.95858
48 2Y6Q I7T 3.01508
49 5G3U ITW 3.0303
50 2AG4 LP3 3.04878
51 2AG4 OLA 3.04878
52 1LRH NLA 3.06748
53 5C5T AKG 3.07018
54 4P7X YCP 3.08219
55 4P7X AKG 3.08219
56 2GJ5 VD3 3.08642
57 3T50 FMN 3.125
58 3PG7 PTY 3.125
59 5GM5 CBI 3.18182
60 2QM9 TDZ 3.22581
61 4MP8 NAD 3.24484
62 4MP8 MLI 3.24484
63 5ZM4 9FU 3.26797
64 5ZM4 AKG 3.26797
65 1NX4 AKG 3.2967
66 3T4L ZEA 3.33333
67 4GCZ FMN 3.37662
68 1DRY AKG 3.39506
69 1DRY AAG 3.39506
70 2PVN P63 3.40909
71 2V0U FMN 3.42466
72 5EOB 5QQ 3.44828
73 5C3R HMU 3.49854
74 5C3R AKG 3.49854
75 1OFZ FUL 3.52564
76 1OFZ FUC 3.52564
77 1ST0 GTG 3.56083
78 5Y72 DST 3.58209
79 5EPA AKG 3.58423
80 5CJF 520 3.58423
81 1MH5 HAL 3.65297
82 1MJJ HAL 3.65297
83 5LI1 ANP 3.67232
84 3H7J PPY 3.7037
85 3H9A PPY 3.7037
86 2GC0 PAN 3.7234
87 1FKB RAP 3.73832
88 6CED EYA 3.73832
89 4U03 GTP 3.74707
90 4MNS 2AX 3.77358
91 5KR7 6X9 3.78788
92 5HA0 LTD 3.84615
93 5B09 4MX 3.84615
94 2VQD AP2 3.87931
95 3RGA LSB 3.88693
96 3RGA ILD 3.88693
97 2WBP SIN 3.91061
98 2WBP ZZU 3.91061
99 4RFR RHN 3.94089
100 5OX6 A1Z 3.96825
101 1QY1 PRZ 4.02299
102 3WV6 GAL BGC 4.05405
103 3HQR OGA 4.06504
104 3GJB AKG 4.07523
105 1G3M A3P 4.08163
106 1G3M PCQ 4.08163
107 4WUJ FMN 4.08163
108 4M26 ZZU 4.12088
109 4M26 SIN 4.12088
110 4M26 AKG 4.12088
111 2RDQ AKG 4.16667
112 5NBW 8SK 4.16667
113 3PFG TLO 4.18251
114 3PFG SAM 4.18251
115 5NEA 8V8 4.23077
116 2YGO PCF 4.25532
117 3TAY MN0 4.29448
118 3BL7 DD1 4.31894
119 5JO1 6LM 4.32432
120 5L9B AKG 4.36508
121 3VV1 GAL FUC 4.375
122 2OBD 2OB 4.41176
123 3WUD GLC GAL 4.41176
124 3E85 BSU 4.43038
125 4D4U FUC GAL 4.44444
126 4D52 GIV 4.44444
127 4D52 GXL 4.44444
128 3IS2 FAD 4.54545
129 6EOZ 58K 4.54545
130 6EOZ AKG 4.54545
131 2A1X AKG 4.54545
132 2PR5 FMN 4.54545
133 1OGX EQU 4.58015
134 4XCB HY0 4.5977
135 4XCB AKG 4.5977
136 4JZR 4JR 4.62963
137 3D72 FAD 4.69799
138 5M0T AKG 4.7619
139 4Z87 GDP 4.7619
140 4BVA T3 4.77612
141 1CKM GTP 4.84848
142 3AMN CBK 4.90566
143 3AMN CBI 4.90566
144 1QIN GIP 4.91803
145 1HKK NAA NAA AMI 4.92424
146 5UWA 8ND 4.92611
147 4MUV PCG 4.92958
148 4R38 RBF 5
149 5I8T LAC 5.02793
150 4J36 1HR 5.06024
151 4J36 FAD 5.06024
152 3RM4 3RM 5.06329
153 6C99 EQY 5.10949
154 2YGN PCF 5.12821
155 4RYV ZEA 5.16129
156 5HZ9 5M8 5.18518
157 5HZ5 65X 5.22388
158 2CM4 RCL 5.33333
159 3KCC CMP 5.38462
160 3QUZ QUV 5.39419
161 5LUN ARG 5.39773
162 5LUN OGA 5.39773
163 4OJ8 2TQ 5.46075
164 4OJ8 AKG 5.46075
165 3M3R BCD 5.46075
166 1N9L FMN 5.50459
167 1Y52 BTN 5.55556
168 5AIG VPR 5.6
169 3SAO NKN 5.625
170 3AVR OGA 5.64972
171 6FUL E7Z 5.64972
172 5N0L ILE 5.66038
173 4LA7 A1O 5.69948
174 2RKV ZBA 5.76497
175 3RWP ABQ 5.78778
176 4AZP A9M 5.7971
177 4IAW LIZ 5.85106
178 4ZXA H8N 5.95238
179 1A78 TDG 5.97015
180 6GQM F8H 6.09756
181 5EO8 TFU 6.10932
182 6GG9 FMN 6.17284
183 6EXF LYS 6.1828
184 2JIG PD2 6.25
185 4BXF AKG 6.33484
186 1ODM ASV 6.34441
187 4QM9 CYS 6.35838
188 3MPB FRU 6.50407
189 5L7G 6QE 6.55738
190 3P7N FMN 6.58915
191 4NV7 COA 6.62879
192 4WVO 3UZ 6.62983
193 2IUW AKG 6.72269
194 3FW4 CAQ 6.74157
195 2Q0D ATP 6.79887
196 3M3E GAL A2G NPO 6.8323
197 6GBV FMN 6.84932
198 5KWY C3S 6.88259
199 6BYM HC3 6.89655
200 5HV0 AKG 6.91244
201 5YBN AKG 7.00637
202 5YBL AKG 7.00637
203 3HUJ AGH 7.04225
204 5A3T MMK 7.06861
205 4Y24 TD2 7.14286
206 6D61 4AA 7.17949
207 2Z77 HE7 7.19424
208 5ML3 DL3 7.38255
209 5DG2 GAL GLC 7.40741
210 2A1L PCW 7.40741
211 5I0U DCY 7.5
212 2P7Q GG6 7.5188
213 6F6J CUW 7.5419
214 6F6J SIN 7.5419
215 4YGF AZM 7.69231
216 5H9Q TD2 7.74194
217 4TW7 37K 7.8125
218 5D48 L96 7.89474
219 4HIA FMN 7.95455
220 5DJU FMN 8.19672
221 5DJT FMN 8.19672
222 4XU6 TDA 8.57143
223 5DQ8 FLF 8.75
224 5IVE 6E8 8.78788
225 6CAY ERG 8.87574
226 3RUG DB6 8.9404
227 4NW6 2NS 8.97833
228 5YW0 SIN 9.1195
229 1ZHX HC3 9.13242
230 2Z6D FMN 9.23077
231 1GP6 QUE 9.26966
232 1GP6 SIN 9.26966
233 1GP6 DH2 9.26966
234 5GP0 GPP 9.39597
235 3EW2 BTN 9.62963
236 3FW3 ETS 9.77444
237 2IFB PLM 9.92366
238 5DRB 5FJ 9.96564
239 5NCJ SIN 10.0746
240 5NCJ HL5 10.0746
241 3NFZ 3NF 10.0917
242 2ZHL NAG GAL GAL NAG 10.1351
243 5TBM 79A 10.2564
244 4WN5 MVC 10.4348
245 5RHN 8BR 10.4348
246 4JNJ BTN 10.4348
247 3W21 AKG 10.6227
248 4NAO AKG 11.0429
249 5FLJ QUE 11.2903
250 3KPB SAM 11.4754
251 5FPX GLY SER SER HIS HIS HIS HIS HIS 11.5044
252 1J3R 6PG 11.5789
253 4P25 FUC GAL NAG FUC 11.9205
254 3WW2 SF6 12.1094
255 4D06 NAR 12.3675
256 5IXH OTP 12.4224
257 4ZU4 4TG 12.8378
258 5KD6 LBU 12.8878
259 5E2N V14 12.9278
260 5BV3 M7G 13.0435
261 1LFO OLA 13.2812
262 4Z28 BTN 13.4328
263 4IGQ OGA 13.6111
264 2D6M LBT 13.8365
265 1JIF CU BLM 13.9344
266 3E2M E2M 14.0541
267 3N1S 5GP 14.2857
268 5BVS EIC 14.3939
269 3MTX PGT 14.5695
270 2Z6C FMN 14.7287
271 4UF0 MMK 14.7727
272 1FDQ HXA 15.2672
273 1BHX ASP PHE GLU GLU ILE 15.6463
274 5BVT PAM 15.6716
275 3STD MQ0 15.7576
276 5FU3 BGC BGC BGC 16.0377
277 4OMJ 2TX 16.187
278 5FWE OGA 16.5354
279 5LY2 OGA 16.5354
280 6H8P OGA 16.5354
281 2YMZ LAT 16.9231
282 1MDC PLM 17.4242
283 2WPU KYT 17.6101
284 2X32 OTP 18.9944
285 1ULE GLA GAL NAG 19.3333
286 6GNO XDI 22.963
287 2YG2 S1P 23.8372
288 5T7I LAT NAG GAL 23.871
289 5JWP AKG 24.4318
290 2Y0I AKG 24.4318
291 2WA4 069 24.6418
292 4B7E OGA 24.6418
293 1H2M OGA 24.6418
294 1H2K OGA 24.6418
295 5L9V OGA 26.3158
296 5JSP DQY 29.8507
297 3P3N AKG 30
298 2P5B OGA 45.4545
299 3KV5 OGA 47.9508
300 3PUA OGA 47.9592
301 3KV4 OGA 48.3221
Pocket No.: 2; Query (leader) PDB : 3PUR; Ligand: 2HG; Similar sites found with APoc: 30
This union binding pocket(no: 2) in the query (biounit: 3pur.bio2) has 13 residues
No: Leader PDB Ligand Sequence Similarity
1 1Z03 OCH 1.56951
2 3DER ALA LYS 2.31884
3 4IE6 UN9 2.42424
4 4OPC PGT 2.86976
5 2E5A LAQ 2.88184
6 3FW9 SLX 3.43434
7 1I00 D16 3.44828
8 1I00 UMP 3.44828
9 3OZ2 OZ2 3.52645
10 4QCK ASD 3.88601
11 3W8X FTK 4.05983
12 4WVW SLT 4.86111
13 4IPH 1FJ 4.87805
14 3WG3 A2G GAL NAG FUC 5.05618
15 3QRC SCR 5.09554
16 3L9R L9R 5.10204
17 3E8T UQ8 5.90909
18 5ENQ 5QE 5.91716
19 2ET1 GLV 5.97015
20 6BU0 IHP 6.87023
21 5YB7 FAD 7.00758
22 5YB7 ORN 7.00758
23 5J75 6GQ 7.57576
24 5EFW FMN 7.58621
25 2Y88 2ER 8.60656
26 5OO5 UUA 9.67742
27 1AV5 AP2 10.3175
28 4IGQ THR M3L GLN 13.6111
29 4EES FMN 13.913
30 2X34 UQ8 18.232
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