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Receptor
PDB id Resolution Class Description Source Keywords
4XT2 1.7 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF THE HIGH AFFINITY HETERODIMER OF HIF2 A ARNT C-TERMINAL PAS DOMAINS IN COMPLEX WITH A TETRAZOLE-CONA NTAGONIST HOMO SAPIENS TRANSCRIPTION FACTOR HYPOXIA INDUCIBLE FACTOR INHIBITOR CTRANSCRIPTION
Ref.: ISOFORM-SELECTIVE AND STEREOSELECTIVE INHIBITION OF INDUCIBLE FACTOR-2. J.MED.CHEM. V. 58 5930 2015
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
43L A:401;
C:401;
Valid;
Valid;
none;
none;
Kd = 63 nM
435.116 C16 H13 Br2 N5 c1cc(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5TBM 1.85 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF PT2385 BOUND TO HIF2A-B*:ARNT-B* COMPLE HOMO SAPIENS HIF2 INHIBITOR HIF2 LIGAND PAS-B HYPOXIA INDUCIBLE FACTOR 2 TRANSCRIPTION
Ref.: A SMALL-MOLECULE ANTAGONIST OF HIF2 ALPHA IS EFFICA PRECLINICAL MODELS OF RENAL CELL CARCINOMA. CANCER RES. V. 76 5491 2016
Members (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1443 families.
1 3H82 Kd = 1.5 uM 020 C12 H9 F3 N2 O3 c1cc(oc1)C....
2 5TBM Kd = 0.049 uM 79A C17 H12 F3 N O4 S CS(=O)(=O)....
3 4GS9 Kd = 2.2 uM 0XB C12 H7 F N4 O3 c1cc(cc(c1....
4 5UFP - 86D C17 H10 F5 N O4 S c1cc(c2c(c....
5 3H7W Kd = 0.59 uM 018 C12 H9 F3 N2 O2 S c1cc(c(cc1....
6 4GHI Kd = 81 nM 0X3 C12 H6 Cl F N4 O3 c1cc(c(c2c....
7 4XT2 Kd = 63 nM 43L C16 H13 Br2 N5 c1cc(cc(c1....
8 3F1O - 2XY C11 H12 F3 N3 O3 c1cc(c(cc1....
70% Homology Family (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1205 families.
1 3H82 Kd = 1.5 uM 020 C12 H9 F3 N2 O3 c1cc(oc1)C....
2 5TBM Kd = 0.049 uM 79A C17 H12 F3 N O4 S CS(=O)(=O)....
3 4GS9 Kd = 2.2 uM 0XB C12 H7 F N4 O3 c1cc(cc(c1....
4 5UFP - 86D C17 H10 F5 N O4 S c1cc(c2c(c....
5 3H7W Kd = 0.59 uM 018 C12 H9 F3 N2 O2 S c1cc(c(cc1....
6 4GHI Kd = 81 nM 0X3 C12 H6 Cl F N4 O3 c1cc(c(c2c....
7 4XT2 Kd = 63 nM 43L C16 H13 Br2 N5 c1cc(cc(c1....
8 3F1O - 2XY C11 H12 F3 N3 O3 c1cc(c(cc1....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1039 families.
1 4XT2 Kd = 63 nM 43L C16 H13 Br2 N5 c1cc(cc(c1....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 43L; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 43L 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5TBM; Ligand: 79A; Similar sites found with APoc: 418
This union binding pocket(no: 1) in the query (biounit: 5tbm.bio1) has 25 residues
No: Leader PDB Ligand Sequence Similarity
1 3SAO NKN None
2 1UO4 PIH None
3 6GNO XDI None
4 2Z77 HE7 None
5 1Y2F WAI None
6 5I0U DCY None
7 3WG3 A2G GAL NAG FUC None
8 1C1L GAL BGC None
9 6FA4 D1W None
10 1UO5 PIH None
11 1WW5 SGA BGC None
12 2BS5 BGC GAL FUC None
13 4WG0 CHD None
14 6HDT BTN None
15 2WPB ZZI None
16 3ZW2 NAG GAL FUC None
17 1NWW HPN None
18 2PTM CMP None
19 5OCG 9R5 None
20 1L6O SER LEU LYS LEU MET THR THR VAL None
21 2Z77 NCA None
22 5XEG AKG 1.7094
23 1H8S AIC 1.73913
24 4EKQ NPO 1.73913
25 1TT8 PHB 1.73913
26 5NCF 8T5 1.76991
27 1MID LAP 2.1978
28 4MMP SLB 2.5641
29 5H9P TD2 2.6087
30 4M26 AKG 2.6087
31 5JSP DQY 2.6087
32 5NFB 8VT 2.6087
33 4CSD MFU 2.6087
34 5ML0 P2L 2.72727
35 5W1E PHB 3.4188
36 3RGA LSB 3.4188
37 1XZ3 ICF 3.4188
38 3QP6 HL6 3.4188
39 3STK PLM 3.4188
40 2JIG PD2 3.47826
41 3B1Q NOS 3.47826
42 3PFG TLO 3.47826
43 3PFG SAM 3.47826
44 6FOF LAT 3.47826
45 4V1F BQ1 3.48837
46 2HPL ASP ASP LEU TYR GLY 4
47 5H9Q TD2 4.2735
48 3V1S 0LH 4.2735
49 3ZXE PGZ 4.2735
50 2P7Q GG6 4.2735
51 6CAY ERG 4.2735
52 1ZM1 BGC BGC BGC 4.2735
53 4ZSI GLP 4.2735
54 3UPY FOM 4.2735
55 4ZSI 4R1 4.2735
56 5DRB 5FJ 4.34783
57 3QP8 HL0 4.34783
58 5NM7 GLY 4.34783
59 4PSB GA3 4.34783
60 2HFK E4H 4.34783
61 5LVP ATP 4.34783
62 4CNO 9PY 4.34783
63 3PNA CMP 4.34783
64 4IMO PWZ 4.34783
65 3UB7 ACM 4.34783
66 3RET SAL 4.9505
67 6D61 4AA 5.12821
68 4QPW XYP XYP XYP 5.12821
69 1A78 TDG 5.12821
70 3T2W BTN 5.12821
71 5AIG VPR 5.12821
72 1XXA ARG 5.12821
73 3ZJX BOG 5.12821
74 4INI AMP 5.12821
75 1DMY AZM 5.21739
76 3JU6 ANP 5.21739
77 1ELI PYC 5.21739
78 4QDC ASD 5.21739
79 4M1U A2G MBG 5.21739
80 1P0Z FLC 5.21739
81 5KJW 53C 5.21739
82 3FW9 SLX 5.21739
83 5XVG 8FX 5.21739
84 4BG4 ADP 5.21739
85 5XQW 8EU 5.21739
86 5TBS ADE 5.21739
87 3HYW DCQ 5.21739
88 3OG9 MLT 5.21739
89 4YEE 4CQ 5.55556
90 2BOS GLA GAL 5.88235
91 2BOS GLA GAL GLC 5.88235
92 3O2K DST 5.98291
93 4D52 GIV 5.98291
94 4D4U FUC GAL NAG 5.98291
95 4D4U FUC NDG GAL FUC 5.98291
96 4B1M FRU FRU 5.98291
97 1SR9 KIV 5.98291
98 1J3R 6PG 5.98291
99 1GPM AMP 5.98291
100 1OIJ AKG 5.98291
101 1QIN GIP 5.98291
102 6EWZ APC 5.98291
103 4MPO AMP 5.98291
104 2FUE M1P 5.98291
105 1Y9Q MED 5.98291
106 4D4U FUC GAL NDG FUC 5.98291
107 4D4U FUC GAL 5.98291
108 4G7A AZM 6.04839
109 4FFG 0U8 6.08696
110 1SLT NDG GAL 6.08696
111 4COQ SAN 6.08696
112 2GJ5 VD3 6.08696
113 5FXD H7Y 6.08696
114 5NLD LBT 6.08696
115 1IS3 LAT 6.08696
116 3SHR CMP 6.08696
117 4FFG LBS 6.08696
118 5GP0 GPP 6.08696
119 4A34 FUL 6.08696
120 2ZMF CMP 6.08696
121 2PEH LYS ARG LYS SER ARG TRP ASP GLU THR PRO 6.66667
122 4L4J NAG NAG BMA MAN NAG 6.83761
123 3RWP ABQ 6.83761
124 2YMZ LAT 6.83761
125 1OS7 AKG 6.83761
126 5T8U LPA 6.83761
127 1GUI BGC BGC BGC BGC BGC BGC 6.83761
128 1OFZ FUL 6.83761
129 5VLC HSO 6.83761
130 4QXB OGA 6.83761
131 1V1A KDG 6.83761
132 3EW2 BTN 6.83761
133 3CHT 4NB 6.83761
134 1OFZ FUC 6.83761
135 5C8W PCG 6.83761
136 1SU2 ATP 6.83761
137 1UA4 GLC 6.83761
138 1UA4 BGC 6.83761
139 1DTL BEP 6.83761
140 4YLZ LAT NAG GAL 6.95652
141 3OYW TDG 6.95652
142 3NV3 GAL NAG MAN 6.95652
143 5ML3 DL3 6.95652
144 3M3E GAL A2G NPO 6.95652
145 4DOO DAO 6.95652
146 1Q7E MET 6.95652
147 5LDQ NAP 6.95652
148 4GGZ BTN 6.95652
149 2XN2 GLA 6.95652
150 5ZFJ 9BF 6.95652
151 1KTG AMP 6.95652
152 5TFZ 7BC 6.95652
153 2Y88 2ER 6.95652
154 4H6B 10Y 6.95652
155 3T7V MD0 6.95652
156 5GLT BGC GAL NAG GAL 7.69231
157 2E40 LGC 7.69231
158 1UNB AKG 7.69231
159 1UNB PN1 7.69231
160 3B99 U51 7.69231
161 2X2M X2M 7.69231
162 5HCY 60D 7.69231
163 5CJF 520 7.69231
164 2QJY UQ2 7.69231
165 3JQ3 ADP 7.82609
166 1OGX EQU 7.82609
167 1SDW IYT 7.82609
168 4QDF 30Q 7.82609
169 5YVK 0HZ 7.82609
170 5WS9 OXL 7.82609
171 3JQ9 AX1 7.82609
172 2Y7P SAL 7.82609
173 2VEG PMM 7.82609
174 6BYM HC3 7.82609
175 5YK1 ANP 7.82609
176 1NKI PPF 7.82609
177 4XWM CBI 7.82609
178 2R5V HHH 7.82609
179 3UUA 0CZ 7.82609
180 5FWE OGA 7.82609
181 5DX3 EST 7.82609
182 4MGA 27L 7.82609
183 4MGD 27N 7.82609
184 1QKQ MAN 7.82609
185 4WVW SLT 8.54701
186 2WQN ADP 8.54701
187 2VQZ MGT 8.54701
188 2JC9 ADN 8.54701
189 1KGI T4A 8.54701
190 3U6W KIV 8.54701
191 1NJJ GET 8.54701
192 3HP9 CF1 8.54701
193 5K8P 6R8 8.54701
194 1MDC PLM 8.54701
195 5FUI APY 8.54701
196 4XTX 590 8.54701
197 1BHX ASP PHE GLU GLU ILE 8.57143
198 2V95 HCY 8.69565
199 4OPC FDA 8.69565
200 4OPC PGT 8.69565
201 5OO5 UUA 8.69565
202 5O0J GLC 8.69565
203 4S00 AKR 8.69565
204 4LOO SB4 8.69565
205 5IM3 DTP 8.69565
206 4MOB ADP 8.69565
207 5H9Y BGC BGC BGC BGC 8.69565
208 6HKE MLT 8.69565
209 1N5S ADL 8.92857
210 5Z54 0HZ 9.40171
211 1XX4 BAM 9.40171
212 4GN8 ASO 9.40171
213 5UPK ANP 9.40171
214 4D1J DGJ 9.40171
215 1VJY 460 9.40171
216 5A89 ADP 9.40171
217 5A89 FMN 9.40171
218 2CXG GLC GLC 9.40171
219 2BP1 FLC 9.40171
220 5KR7 6X9 9.40171
221 2AG4 OLA 9.40171
222 1RV1 IMZ 9.41177
223 3I8T LBT 9.56522
224 5ZMY TAR 9.56522
225 5UC9 MYR 9.56522
226 3VMG 9CA 9.56522
227 1M15 ADP 9.56522
228 1M15 ARG 9.56522
229 5JWC 4W0 9.56522
230 4H2X G5A 10.2564
231 5ISY NAD 10.2564
232 3ROE THM 10.2564
233 2E27 AB0 10.2564
234 2DIO EOD 10.2564
235 4H2V AMP 10.2564
236 5TCI MLI 10.2564
237 1OJK GLC BGC 10.2564
238 1OJJ GLC GAL 10.2564
239 2VFT SOR 10.2564
240 3PUR 2HG 10.2564
241 2YFO GAL 10.2564
242 2YFO GLA 10.2564
243 1YKD CMP 10.2564
244 3IGO ANP 10.2564
245 5Y02 MXN 10.2804
246 5Y02 HBX 10.2804
247 4WUJ FMN 10.4348
248 4R38 RBF 10.4348
249 1AUA BOG 10.4348
250 1QY1 PRZ 10.4348
251 3WUD GLC GAL 10.4348
252 5JZJ AN2 10.4348
253 3Q60 ATP 10.4348
254 3R9C ECL 10.4348
255 3CMJ SRT 10.4348
256 4EKV BTN 10.4348
257 2C49 ADN 10.4348
258 2W9S TOP 11.1111
259 1DZK PRZ 11.1111
260 2QX0 PH2 11.1111
261 1ZZ7 S0H 11.1111
262 1UAY ADN 11.1111
263 3SCH TB6 11.1111
264 5TV6 PML 11.1111
265 3VSV XYP 11.1111
266 5N0O HSE 11.1111
267 2D5X L35 11.3043
268 1GT4 UNA 11.3043
269 4Y24 TD2 11.3043
270 5HV0 AKG 11.3043
271 2ZSC BTN 11.3043
272 3VQ2 LP4 LP5 MYR DAO 11.3043
273 1I06 TZL 11.3043
274 1OGZ EQU 11.3043
275 1CHM CMS 11.3043
276 4WHZ 3NL 11.3043
277 1GZW GAL BGC 11.3043
278 4X5S AZM 11.9658
279 4GCZ FMN 11.9658
280 5X3R 7Y3 11.9658
281 2GQR ADP 11.9658
282 2GBB CIT 11.9658
283 2GQS ADP 11.9658
284 2Q8G AZX 11.9658
285 5H2U 1N1 11.9658
286 1GU3 BGC BGC BGC BGC BGC 12.1739
287 5DG2 GAL GLC 12.1739
288 4WVO 3UZ 12.1739
289 2Z48 NGA 12.1739
290 4OIV XX9 12.1739
291 5JO1 6LM 12.1739
292 3BWN PMP 12.1739
293 2Y69 CHD 12.6984
294 2ARC ARA 12.8205
295 3I4X DST 12.8205
296 5F90 LMR 12.8205
297 5CX6 CDP 12.8205
298 1MJJ HAL 12.8205
299 2AXR ABL 12.8205
300 2I6A 5I5 12.8205
301 4J0M BLD 12.8205
302 4XCB AKG 13.0435
303 4OJ8 AKG 13.0435
304 3RUG DB6 13.0435
305 6EZ6 C5Z 13.0435
306 1NX4 AKG 13.0435
307 1JGS SAL 13.6752
308 4N2R FUB 13.6752
309 4N2R AHR 13.6752
310 2GJ3 FAD 13.6752
311 4JH6 FCN 13.6752
312 5JR6 01B PRO PRO ALA NH2 13.6752
313 3E8N VRA 13.6752
314 3E8N ATP 13.6752
315 3T50 FMN 13.913
316 5X7Q GLC GLC GLC GLC GLC 13.913
317 5X7Q GLC GLC GLC GLC 13.913
318 1ZHX HC3 13.913
319 4Z28 BTN 13.913
320 5EFC GTP 13.913
321 4WOE ADP 14.5299
322 4UCC ZKW 14.7826
323 2AGC DAO 14.7826
324 5YRV 5AD 14.7826
325 6G0X RAM GLC GLA NAG NDG NAG 14.7826
326 6C1S EFV 14.7826
327 5FYR INS 15.3846
328 4F9C 0SX 15.3846
329 5CHR 4NC 15.3846
330 5GVL PLG 15.3846
331 5GVL GI8 15.3846
332 2QL9 CIT 15.4639
333 4QCK ASD 15.6522
334 1VRP ADP 15.6522
335 5EW9 5VC 15.6522
336 2VAR KDF 15.6522
337 2VAR KDG 15.6522
338 4RUS NAG 16.2393
339 4ZS4 ATP 16.2393
340 4RF7 ARG 16.5217
341 4EES FMN 16.5217
342 5GOO FRU 16.5217
343 5Z84 CHD 17.0213
344 2NZ2 CIR 17.094
345 3P7N FMN 17.094
346 2XN5 FUN 17.3913
347 3WUC GLC GAL 17.3913
348 3T4L ZEA 17.3913
349 5TZO 7V7 17.3913
350 4X6F 3XU 18.0952
351 2WSA MYA 18.2609
352 2WSA 646 18.2609
353 2OVW CBI 18.2609
354 4ZXA H8N 18.2609
355 5TVM PUT 18.2609
356 6D5H FV7 18.8034
357 6D59 FVJ 18.8034
358 1CKM GTP 18.8034
359 6D5V FVY 18.8034
360 6D55 FWA 18.8034
361 6D5G FVD 18.8034
362 6D5J FV4 18.8034
363 4OCT AKG 18.8034
364 4WO4 JLS 19
365 5DEY 59T 19.1304
366 6FXR AKG 19.1304
367 2GC0 PAN 19.1304
368 4ZU4 4TG 19.6581
369 2XK9 XK9 19.6581
370 2XMY CDK 20
371 5C03 AGS 20
372 2R0H CTO 20
373 1Y0G 8PP 20.5128
374 2Z6D FMN 20.8696
375 3RGZ BLD 20.8696
376 1PS6 4TP 20.8696
377 2ZHL NAG GAL GAL NAG 21.3675
378 3WV6 GAL BGC 21.3675
379 3WV6 GAL GLC 21.3675
380 4W9N TCL 21.3675
381 1W2D ADP 21.3675
382 1K3A ACP 21.3675
383 2Z6C FMN 21.7391
384 5CEO 50D 21.7391
385 2E56 MYR 21.7391
386 5LWY OLB 22.2222
387 5LX9 OLB 22.2222
388 4JGP PYR 22.6087
389 5T7I LAT NAG GAL 22.6087
390 2WKQ FMN 22.6087
391 6GBV FMN 23.0769
392 4P7X AKG 23.4783
393 4P7X YCP 23.4783
394 2D6M LBT 23.9316
395 1ULE GLA GAL NAG 23.9316
396 5VNF VAL THR SER VAL VAL 25.2174
397 3FW3 ETS 25.641
398 3LE7 ADE 25.641
399 4KBA 1QM 26.4957
400 5W4W 9WG 26.4957
401 2PR5 FMN 26.9565
402 5MG2 7M8 26.9565
403 5W7B MYR 27.3504
404 1N9L FMN 27.5229
405 2EAE LBT 27.8261
406 4MNP SLB 28.2051
407 1JSH SIA GAL 28.6957
408 5HWV MBN 29.5652
409 2WEI VGG 29.9145
410 3KP6 SAL 29.9145
411 5AVF TAU 30.7692
412 1SOW OXL 31.3043
413 4IGH FMN 32.1739
414 4IGH 1EA 32.1739
415 4IGH ORO 32.1739
416 3EWK FAD 35.8974
417 4YZC STU 38.4615
418 5O5Y GLC 47.8261
Pocket No.: 2; Query (leader) PDB : 5TBM; Ligand: 79A; 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: 5tbm.bio2) has 25 residues
No: Leader PDB Ligand Sequence Similarity
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