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Receptor
PDB id Resolution Class Description Source Keywords
6GIN 2.2 Å NON-ENZYME: SIGNAL_HORMONE CRYSTAL STRUCTURE OF THE ACVR1 (ALK2) KINASE IN COMPLEX WITH QUINAZOLINONE BASED ALK2 INHIBITOR WITH A 4-MORPHOLINOPHENYA CCESSIBLE GROUP. HOMO SAPIENS KINASE BMP INHIBITOR SIGNALLING SIGNALING PROTEIN
Ref.: NOVEL QUINAZOLINONE INHIBITORS OF ALK2 FLIP BETWEEN ALTERNATE BINDING MODES: STRUCTURE-ACTIVITY RELATIO STRUCTURAL CHARACTERIZATION, KINASE PROFILING, AND PROOF OF CONCEPT. J. MED. CHEM. V. 61 7261 2018
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
SO4 B:503;
A:502;
A:503;
B:504;
B:502;
A:504;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
submit data
96.063 O4 S [O-]S...
EDO A:506;
A:507;
A:505;
B:505;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
submit data
62.068 C2 H6 O2 C(CO)...
IR2 B:501;
A:501;
Valid;
Valid;
none;
none;
ic50 = 0.032 uM
434.489 C27 H22 N4 O2 c1ccc...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
6GIN 2.2 Å NON-ENZYME: SIGNAL_HORMONE CRYSTAL STRUCTURE OF THE ACVR1 (ALK2) KINASE IN COMPLEX WITH QUINAZOLINONE BASED ALK2 INHIBITOR WITH A 4-MORPHOLINOPHENYA CCESSIBLE GROUP. HOMO SAPIENS KINASE BMP INHIBITOR SIGNALLING SIGNALING PROTEIN
Ref.: NOVEL QUINAZOLINONE INHIBITORS OF ALK2 FLIP BETWEEN ALTERNATE BINDING MODES: STRUCTURE-ACTIVITY RELATIO STRUCTURAL CHARACTERIZATION, KINASE PROFILING, AND PROOF OF CONCEPT. J. MED. CHEM. V. 61 7261 2018
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 286 families.
1 6GI6 Kd = 0.194 uM EZB C18 H13 N3 O Cc1c(ccc2c....
2 6GIP ic50 = 0.042 uM EUN C19 H15 N3 O Cc1c(ccc2c....
3 6GIN ic50 = 0.032 uM IR2 C27 H22 N4 O2 c1ccc2c(c1....
70% Homology Family (20)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 4X2F - 3WJ C13 H11 N5 O c1cc(ccc1N....
2 4X0M - 3WA C7 H6 N4 O c1nc(c2c(n....
3 1RW8 ic50 = 0.175 uM 580 C18 H16 F N3 Cc1cccc(n1....
4 3GXL ic50 = 0.025 uM QIG C21 H16 N6 Cc1cccc(n1....
5 5QIM - J2Y C20 H17 N5 O2 CC(=O)Nc1c....
6 2WOT ic50 = 44 nM ZZG C26 H26 N4 O4 Cc1cc(c(nc....
7 1VJY Ki = 0.023 uM 460 C17 H15 N5 Cc1cccc(n1....
8 4X2K - 3WO C13 H11 N5 O c1cc(cc(c1....
9 4X2G - 3WK C13 H11 N5 O c1cc(ccc1N....
10 5QIK - J2M C19 H16 F N5 O2 CC(=O)Nc1c....
11 5QIL - J2V C20 H17 N5 O2 CC(=O)Nc1c....
12 4X2J - 3WN C13 H11 N5 O c1cc(cc(c1....
13 2WOU ic50 = 72 nM ZZF C18 H18 N4 O3 S Cc1ccc(c(n....
14 3HMM ic50 = 0.025 uM 855 C19 H15 N5 Cc1cccc(n1....
15 3TZM - 085 C22 H16 N4 O3 c1ccnc(c1)....
16 1PY5 ic50 = 51 nM PY1 C17 H12 N4 c1ccc2c(c1....
17 6B8Y - D0A C17 H10 F4 N6 c1cc(nc(c1....
18 6GI6 Kd = 0.194 uM EZB C18 H13 N3 O Cc1c(ccc2c....
19 6GIP ic50 = 0.042 uM EUN C19 H15 N3 O Cc1c(ccc2c....
20 6GIN ic50 = 0.032 uM IR2 C27 H22 N4 O2 c1ccc2c(c1....
50% Homology Family (22)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 4X2F - 3WJ C13 H11 N5 O c1cc(ccc1N....
2 4X0M - 3WA C7 H6 N4 O c1nc(c2c(n....
3 1RW8 ic50 = 0.175 uM 580 C18 H16 F N3 Cc1cccc(n1....
4 3GXL ic50 = 0.025 uM QIG C21 H16 N6 Cc1cccc(n1....
5 5QIM - J2Y C20 H17 N5 O2 CC(=O)Nc1c....
6 2WOT ic50 = 44 nM ZZG C26 H26 N4 O4 Cc1cc(c(nc....
7 1VJY Ki = 0.023 uM 460 C17 H15 N5 Cc1cccc(n1....
8 4X2K - 3WO C13 H11 N5 O c1cc(cc(c1....
9 4X2G - 3WK C13 H11 N5 O c1cc(ccc1N....
10 5QIK - J2M C19 H16 F N5 O2 CC(=O)Nc1c....
11 5QIL - J2V C20 H17 N5 O2 CC(=O)Nc1c....
12 4X2J - 3WN C13 H11 N5 O c1cc(cc(c1....
13 2WOU ic50 = 72 nM ZZF C18 H18 N4 O3 S Cc1ccc(c(n....
14 3HMM ic50 = 0.025 uM 855 C19 H15 N5 Cc1cccc(n1....
15 3TZM - 085 C22 H16 N4 O3 c1ccnc(c1)....
16 1PY5 ic50 = 51 nM PY1 C17 H12 N4 c1ccc2c(c1....
17 6B8Y - D0A C17 H10 F4 N6 c1cc(nc(c1....
18 6GI6 Kd = 0.194 uM EZB C18 H13 N3 O Cc1c(ccc2c....
19 6GIP ic50 = 0.042 uM EUN C19 H15 N3 O Cc1c(ccc2c....
20 6GIN ic50 = 0.032 uM IR2 C27 H22 N4 O2 c1ccc2c(c1....
21 2QLU - ADE C5 H5 N5 c1[nH]c2c(....
22 5QIN - J2V C20 H17 N5 O2 CC(=O)Nc1c....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: IR2; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 IR2 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 6GIN; Ligand: IR2; Similar sites found with APoc: 501
This union binding pocket(no: 1) in the query (biounit: 6gin.bio1) has 18 residues
No: Leader PDB Ligand Sequence Similarity
1 1ONI BEZ None
2 2QX0 PH2 None
3 4WG0 CHD None
4 4LRJ ANP 1.18343
5 3SAO NKN 1.25
6 3WO0 ALA 1.66113
7 3WO0 ADP 1.66113
8 4BXF AKG 1.66113
9 5LUN OGA 1.66113
10 2VQD AP2 1.72414
11 5XEG AKG 1.7316
12 3UDZ ADP 1.99336
13 6FL8 TIY 1.99336
14 6FL8 ADP 1.99336
15 5VZ0 ADP 1.99336
16 5EO8 TFU 1.99336
17 3K5I ADP 1.99336
18 1VRP IOM 1.99336
19 3LOO B4P 1.99336
20 3HQP OXL 1.99336
21 4G7A AZM 2.01613
22 3OF1 CMP 2.03252
23 4ZGP ADP 2.04778
24 5DKK FMN 2.06897
25 2AQX ATP 2.07612
26 6GNO XDI 2.22222
27 5EQY 5RA 2.32558
28 1GSA ADP 2.32558
29 3X01 AMP 2.32558
30 4NZN 2OU 2.32558
31 4NZN ANP 2.32558
32 3TKY N7I 2.32558
33 3DLG GWE 2.32558
34 5ZCT ANP 2.32558
35 4I94 ANP 2.33333
36 1TW4 CHD 2.4
37 3BF1 PAU 2.40964
38 5GLT BGC GAL NAG GAL 2.46479
39 4C5N ACP 2.53623
40 2WBV SIA 2.6455
41 5I35 ANP 2.65781
42 5IGI ZIT 2.65781
43 5IGI GMP 2.65781
44 4U98 ACP 2.65781
45 5HV7 RBL 2.65781
46 3QWB NDP 2.65781
47 3HAD NAD 2.65781
48 4LIT AKG 2.65781
49 4FHD EEM 2.65781
50 4FHD 0TT 2.65781
51 4RDL FUC GAL NDG FUC 2.65781
52 5ML3 DL3 2.68456
53 4XT8 TMQ 2.71318
54 1LN1 DLP 2.80374
55 3A76 SPD 2.84091
56 6C1S EFV 2.99003
57 5DZT AMP 2.99003
58 3TDV GDP 2.99003
59 4WOE ADP 2.99003
60 1ORR NAD 2.99003
61 2PTM CMP 3.0303
62 4OJ8 AKG 3.07167
63 1ZTH ADP 3.10078
64 1ZP9 ATP 3.10078
65 3RE4 TO1 3.10078
66 5VC5 96M 3.11419
67 1IA9 ANP 3.21429
68 1NX4 AKG 3.2967
69 3Q60 ATP 3.32226
70 3W0O HY0 3.32226
71 3W0O ADP 3.32226
72 4ZS4 ATP 3.32226
73 4GYI ADP 3.32226
74 1OIJ AKG 3.32226
75 1OIK AKG 3.32226
76 1JXZ BCA 3.34572
77 1NZY BCA 3.34572
78 3VPB ADP 3.5461
79 3VPC ADP 3.5461
80 1TQP ATP 3.5461
81 5NLD LBT 3.59712
82 3PDT ADP 3.63636
83 4COQ SAN 3.64372
84 3B6R CRN 3.65448
85 3VOT ADP 3.65448
86 2IF8 ADP 3.65448
87 4P25 FUC GAL NAG FUC 3.65448
88 6CGD GNP 3.65448
89 4WAS NAP 3.65448
90 4WAS COO 3.65448
91 5K8P 6R8 3.65448
92 1TT8 PHB 3.65854
93 3UYW TAU 3.73832
94 3VPD ANP 3.91459
95 4OAV ACP 3.98671
96 2VPQ ANP 3.98671
97 5YK1 ANP 3.98671
98 3I0O ADP 3.98671
99 1IOW PHY 3.98671
100 1IOW ADP 3.98671
101 5EY0 GTP 4.0146
102 3TM0 B31 4.18251
103 3TM0 ANP 4.18251
104 4R78 AMP 4.31894
105 2V58 LZJ 4.31894
106 5AE9 OKO 4.31894
107 1PN0 FAD 4.31894
108 5OLK DTP 4.31894
109 2QK4 ATP 4.31894
110 2Q7D ANP 4.31894
111 1PN0 IPH 4.31894
112 3ETH ATP 4.31894
113 4CC6 L5Y 4.31894
114 4UCI ADN 4.31894
115 2AGC DAO 4.32099
116 2JBM SRT 4.34783
117 3HAV ATP 4.34783
118 5OX6 A1Z 4.36508
119 5L9B AKG 4.36508
120 4LI4 AMP 4.41176
121 1U6R IOM 4.65116
122 1YKD CMP 4.65116
123 5IXG OTP 4.73373
124 5EPQ OLA 4.87805
125 2ET1 GLV 4.97512
126 4LH7 1X8 4.98339
127 5OES ADP 4.98339
128 5O9W AKG 4.98339
129 5VLQ ANP 4.98339
130 5IM3 DTP 4.98339
131 2AL2 PEP 4.98339
132 3SHR CMP 5.01672
133 3PNA CMP 5.19481
134 4CYI ATP 5.31561
135 4ARU TLA 5.31561
136 3THR C2F 5.46075
137 2GQR ADP 5.48523
138 1S9D AFB 5.4878
139 6G34 5ID 5.64784
140 4OUC 5ID 5.64784
141 5DMZ ADP 5.64784
142 5C4L 4XR 5.64784
143 4DFU QUE 5.64784
144 2CFM AMP 5.64784
145 3PFD FDA 5.64784
146 1AUX AGS 5.98007
147 4MV1 ADP 5.98007
148 1UNB PN1 5.98007
149 1UNB AKG 5.98007
150 5HC0 NPO 5.98007
151 4KYS VIB 5.98007
152 4CCK OGA 5.98007
153 1ULE GLA GAL NAG 6
154 2ZL7 FUC GAL NGA 6.1017
155 5XQW 8EU 6.16114
156 4WVW SLT 6.25
157 4OFG PCG 6.25
158 3WVR AMP 6.26398
159 5C8W PCG 6.29371
160 2PYW ADP 6.31229
161 1PK8 ATP 6.3981
162 4OCJ NDG 6.64452
163 1T36 ADP 6.64452
164 5W10 CMP 6.66667
165 4OCV ANP 6.97674
166 1M0W ANP 6.97674
167 4LA7 A1O 6.97674
168 2J9L ATP 7.02703
169 3OCP CMP 7.19424
170 2IO8 ADP 7.30897
171 3BRE C2E 7.30897
172 4XZ3 ACP 7.32759
173 2CSN CKI 7.40741
174 1OS7 AKG 7.42049
175 5KEW 6SB 7.44681
176 5K2M ADP 7.54717
177 4XH0 ADP 7.6412
178 5FI4 5XV 7.6412
179 5MW8 ATP 7.6412
180 3E7S AT2 7.6412
181 5WS9 OXL 7.6412
182 3ORQ ADP 7.6412
183 5WS9 ATP 7.6412
184 1I7L ATP 7.97342
185 5DXT 5H5 7.97342
186 3KCC CMP 8.07692
187 3AKK ADP 8.30565
188 3M2W L8I 8.3612
189 2IDO TMP 8.60215
190 3B1Q NOS 8.63787
191 2DWU DGL 8.69565
192 2GOO NDG 8.82353
193 2PUL ACP 8.9701
194 6AC9 ANP 8.9701
195 5X7Q GLC GLC GLC GLC GLC 8.9701
196 5X7Q GLC GLC GLC GLC 8.9701
197 5D3X 4IP 8.98204
198 3TII ANP 9.30233
199 4RF7 ARG 9.30233
200 6FXR AKG 9.30233
201 3KV8 FAH 9.35252
202 1Q8Y ADP 9.63455
203 1Q8Y ADE 9.63455
204 4KU7 PCG 9.80392
205 4X5S AZM 9.91379
206 4XYM A12 9.96678
207 2BKK ADP 10.0592
208 2QL9 CIT 10.3093
209 3B6O TMP 10.9312
210 1NE6 SP1 10.9541
211 5H9Q TD2 10.9677
212 5W4W 9WG 11.1782
213 4KBA 1QM 11.1782
214 4WW7 AMP 11.2299
215 5MY8 RXZ 11.2957
216 1RE0 AFB 11.3122
217 4Q5H ANP 11.5385
218 1TZD ADP 11.6364
219 3WUD GLC GAL 11.7647
220 5OKT 9XK 11.7834
221 1CBK ROI 11.875
222 1W2D 4IP 12.0755
223 1W2D ADP 12.0755
224 3WG3 A2G GAL NAG FUC 12.3596
225 3F5A SIA GAL NAG 12.6016
226 2WU6 DKI 12.6246
227 4G17 0VN 12.9568
228 5LXT ACP 13.2867
229 4IJP 1EH 13.289
230 4X7Q 3YR 13.289
231 3FC2 IBI 13.6213
232 5TA6 79D 13.6213
233 4N70 2HX 13.6213
234 3CY2 MB9 13.6213
235 4JR7 GNP 14.2857
236 4WVO 3UZ 14.3646
237 5CKW ANP 14.9502
238 4AZW ATP 15.6146
239 5VCV 1N1 15.9468
240 4WNK 453 16.6113
241 4PNI KQQ 16.9435
242 4L9I 8PR 18.0556
243 4Y0X ADP 18.6047
244 2PZI AXX 18.6047
245 4F9C 0SX 19.6013
246 4FL3 ANP 20.2658
247 4O1P ANP 20.2658
248 5KJZ PCG 20.6667
249 4YHQ G10 21.2121
250 4BTK DTQ 21.2625
251 4NFN 2KC 21.5947
252 6GZD LCI 21.5947
253 6GWR FEW 21.9269
254 3VHE 42Q 22.2591
255 3FHR P4O 22.2591
256 2YAB AMP 22.2591
257 3RWP ABQ 22.5914
258 4Y85 499 22.5914
259 3HMO STU 22.5914
260 5LVP ATP 22.5914
261 5N87 N66 22.6837
262 5JZJ AN2 24.9158
263 5EH0 5NW 25.5814
264 4U0I 0LI 25.7143
265 5M06 ADP 25.7246
266 4IDT T28 26.2458
267 5T8O 76Z 27.2425
268 3GC0 AMP 27.2425
269 3KN5 ANP 27.2425
270 6BFN DL1 27.907
271 3DLS ADP 27.907
272 1PHK ATP 28.1879
273 3PE2 E1B 28.2392
274 5YF9 NIO 28.2392
275 5OMY 9YE 28.2392
276 4NM5 ADP 28.5714
277 3C0G 3AM 28.5714
278 4PZ6 GMP 28.5714
279 3F7Z 34O 28.9037
280 2JLD AG1 28.9037
281 3ZRM ZRM 28.9037
282 4DC2 ADE 28.9037
283 1O9U ADZ 28.9037
284 2XK9 XK9 29.2359
285 5LI1 ANP 29.2359
286 5Y86 HRM 29.2359
287 5LI9 ACP 29.2359
288 3HZT J60 29.2359
289 6FYL 3NG 29.5681
290 5HCY 60D 29.9003
291 4QTB 38Z 29.9003
292 2GU8 796 29.9003
293 3TXO 07U 29.9003
294 5ZTN CUR 29.9003
295 4AU8 Z3R 30.0676
296 5GZ9 ANP 30.2326
297 2BPM 529 30.2326
298 4CFU 2WC 30.2326
299 5IH9 6BF 30.2326
300 4BCQ TJF 30.2326
301 4BCM T7Z 30.2326
302 2F2U M77 30.2326
303 4BCN T9N 30.3333
304 1UNH IXM 30.4795
305 3O0G 3O0 30.4795
306 2XMY CDK 30.5369
307 3E8N ATP 30.5648
308 3E8N VRA 30.5648
309 6GUE FB8 30.5648
310 4UX9 ANP 30.5648
311 2PVN P63 30.5648
312 5X8I SQZ 30.5648
313 5AWM ANP 30.5648
314 6G33 5ID 30.5648
315 6FYV 3NG 30.5648
316 5LMK 6ZK 30.6397
317 3TTI KBI 30.897
318 4WHZ 3NL 30.897
319 2JDR L20 30.897
320 2JDR GLY ARG PRO ARG THR THR SER PHE ALA GLU 30.897
321 1OUK 084 30.897
322 4UAL 3FV 30.897
323 3V8S 0HD 30.897
324 5EKO N17 30.897
325 4I6H 1C8 30.897
326 3PTG 932 30.897
327 3LXK MI1 31.2292
328 3ALN ANP 31.2292
329 4ONA UW1 31.2292
330 4YZC STU 31.2292
331 4BFM ANP 31.2292
332 2HY0 306 31.2292
333 6A1G 9OL 31.2292
334 5DEY 59T 31.3131
335 6GU6 1QK 31.5615
336 5HQ0 LZ9 31.5615
337 4OH4 ANP 31.5615
338 5LPZ ADP 31.5615
339 3TKI S25 31.5615
340 5EFQ ADP 31.5615
341 3UIM ANP 31.5615
342 2QCS ANP 31.5615
343 1XJD STU 31.5615
344 6BXI ANP 31.5615
345 5USZ SKE 31.8339
346 3PP0 03Q 31.8937
347 3E7O 35F 31.8937
348 4CRL C1I 31.8937
349 4WB7 ATP 31.8937
350 4NST ADP 31.8937
351 3MVH WFE 31.8937
352 4LOO SB4 31.8937
353 4IZY 1J2 31.8937
354 4WNP 3RJ 32.0557
355 5LPB ADP 32.0946
356 4G31 0WH 32.107
357 4H3Q ANP 32.2259
358 5BVE 4VG 32.2259
359 4H3P ANP 32.2259
360 2Z7R STU 32.2259
361 1CM8 ANP 32.2259
362 3IDB ANP 32.2259
363 3FHI ANP 32.2259
364 1RE8 BD2 32.2259
365 4FG8 ATP 32.2259
366 5DRB 5FJ 32.3024
367 3SRV S19 32.491
368 2ZV2 609 32.5503
369 4NW6 2NS 32.5581
370 3GC8 B45 32.5581
371 4OTH DRN 32.5581
372 3PVW QRX 32.5581
373 5UKL SIX 32.5581
374 1V0O INR 32.6389
375 3SLS ANP 32.8904
376 4WB6 ATP 32.8904
377 4FF8 14S 32.8904
378 4F4P 0SB 32.967
379 4CLI 5P8 33.2226
380 4Y8D 49J 33.2226
381 6CMJ F6J 33.2226
382 5Y80 IRE 33.2226
383 3VRY B43 33.5548
384 4Y93 746 33.5548
385 5A6N U7E 33.5689
386 4A4X JUP 33.6918
387 2B9F ADP 34.2193
388 2B9H ADP 34.2193
389 2B9I ADP 34.2193
390 2B9J ADP 34.2193
391 4IX4 ADP 34.2193
392 2R5T ANP 34.2193
393 1U5R ATP 34.5515
394 5DBX ANP 34.5515
395 3AQV TAK 34.7826
396 5UIU 8CG 34.8837
397 5CEO 50D 35
398 1ZY5 ANP 35.2159
399 6F3G CJN 35.5932
400 4EWH T77 35.6364
401 6C0T EE4 36.2126
402 6CQF F97 36.3636
403 5AX9 4KT 36.5448
404 2A19 ANP 36.6197
405 5FBN 5WF 37.2694
406 2HK5 1BM 37.7778
407 5WO4 B7V 37.8738
408 4CSV STI 38.1818
409 4WOV 3SM 38.8704
410 5C03 AGS 38.8704
411 4ITH RCM 39.1156
412 4ASE AV9 39.2027
413 4AG8 AXI 39.2027
414 4U44 3D9 39.759
415 6C7Y ADP 39.8601
416 2V7O DRN 39.8671
417 2WEL K88 39.8671
418 4EUU BX7 40.1993
419 3ORK AGS 40.1993
420 4BHN BH9 40.1993
421 2VZ6 FEF 40.1993
422 2WQN ADP 40.1993
423 4E1Z 0MX 40.2062
424 3C1X CKK 40.5316
425 3PLS ANP 40.604
426 6E2O S0L 40.678
427 4GJ3 0XP 40.8638
428 3LXN MI1 40.8638
429 2VN9 GVD 40.8638
430 5G1X ADP 41.0526
431 5L8L ADP 41.0526
432 4E93 GUI 41.196
433 4UXL 5P8 41.196
434 5EOB 5QQ 41.196
435 4L3L 5FI 41.196
436 5HVJ ANP 41.196
437 5LXM ADP 41.3428
438 5ODT ADP 41.3428
439 1U59 STU 41.4634
440 5JFS 6K0 41.8605
441 5DH3 5BS 41.8605
442 2J7T 274 41.8605
443 5L9V OGA 42.1053
444 2X2M X2M 42.1927
445 2F57 23D 42.1927
446 3KRL KRL 42.1927
447 5EW9 5VC 42.4354
448 5KO1 6UY 42.7562
449 4KS7 X4Z 42.8082
450 4M69 ANP 42.8571
451 4AUA 4AU 42.8571
452 2OO8 RAJ 42.8571
453 3E5A VX6 42.9104
454 3DAK ANP 43.1034
455 2YAK OSV 43.1579
456 4AT3 LTI 43.4783
457 4USF 6UI 43.5216
458 5UPK ANP 43.5216
459 2H8H H8H 43.8538
460 5HES 032 43.8538
461 1Y57 MPZ 43.8538
462 3GNI ATP 43.8538
463 5JKG 6LF 43.8538
464 3NW7 LGV 44.186
465 1K3A ACP 44.4816
466 3EKK GS2 44.5183
467 3IGO ANP 44.5183
468 4C2V YJA 44.5614
469 2Y6O 1N1 44.6735
470 1IR3 ANP 44.8505
471 5TO8 7FM 45.0355
472 5XVG 8FX 45.0512
473 5JGA 6KC 45.1827
474 3BU5 ATP 45.1827
475 1OPK P16 45.1827
476 4QMN DB8 45.1827
477 3GGF GVD 45.1827
478 4YZN 4K5 45.2962
479 5NKB 8ZT 45.5149
480 5U6C 7YS 45.5149
481 4P5Z Q7M 45.5149
482 2RIO ADP 45.5149
483 1JPA ANP 45.5149
484 4C2W ANP 45.5197
485 3G5D 1N1 45.8042
486 4K33 ACP 45.8472
487 3GQI ACP 45.8472
488 5UR1 YY9 45.8472
489 2XVD AS6 46.1794
490 2PVF ACP 46.1794
491 3RI1 3RH 46.1794
492 4XV1 904 46.2329
493 5EYK 5U5 46.3768
494 2OFV 242 46.5704
495 6CZ3 FLJ 46.9697
496 2WEI VGG 47.3868
497 5H2U 1N1 47.5655
498 3BZ3 YAM 48.1884
499 4RFM 3P6 48.8722
500 4CQE CQE 48.9209
501 1BYG STU 49.2806
502 3SXS PP2 50
Pocket No.: 2; Query (leader) PDB : 6GIN; Ligand: IR2; Similar sites found with APoc: 92
This union binding pocket(no: 2) in the query (biounit: 6gin.bio1) has 22 residues
No: Leader PDB Ligand Sequence Similarity
1 2CBZ ATP None
2 3T4L ZEA 1.11111
3 3SAO DBH 1.25
4 3JU6 ANP 1.3289
5 3ZJX BOG 1.38408
6 3PN1 IVH 1.66113
7 3TY5 ATP 1.66113
8 1MJT ITU 1.66113
9 3CQ5 PMP 1.66113
10 2P5B OGA 1.99336
11 2OS2 OGA 1.99336
12 2Q8E OGA 1.99336
13 2YBP 2HG 1.99336
14 2AWN ADP 1.99336
15 4YVN EBS 1.99336
16 4IAW LIZ 2.12766
17 3BOF HCS 2.32558
18 1Q8A HCS 2.32558
19 4RD0 GDP 2.32558
20 1LSH PLD 2.32558
21 2EB5 OXL 2.62172
22 5XLS URA 2.65781
23 3NZ1 3NY 2.68199
24 6CI9 F3V 2.7027
25 2GTF P1R 2.77778
26 5A96 GTP 2.81124
27 1FUT 2GP 2.83019
28 5YJS SAL 2.99003
29 1GPM AMP 2.99003
30 2X1E X1E 2.99003
31 1UYY BGC BGC 3.05344
32 2G30 ALA ALA PHE 3.10078
33 4RYV ZEA 3.22581
34 4AVB CMP 3.32226
35 4GLW 0XT 3.32226
36 3S6X SIA GAL BGC 3.32226
37 4MOB ADP 3.32226
38 1QKQ MAN 3.52113
39 3OPT AKG 3.65448
40 5MST FUM 3.65448
41 5Z5I XYP 3.65448
42 5C1P ADP 3.65448
43 3NNF AKG 3.65448
44 3BP1 GUN 3.7931
45 6EWZ APC 3.79747
46 4XMF HSM 3.80435
47 2PZE ATP 3.93013
48 4JLS 3ZE 3.94737
49 3FSY SCA 3.98671
50 4HZO COA 3.98671
51 3CBC DBS 4.0404
52 6E8I PTR 4.14201
53 4LO6 SIA GAL 4.21053
54 6DZN AE3 4.22535
55 1SU2 ATP 4.40252
56 2W58 ADP 4.45545
57 1A78 TDG 4.47761
58 5FUI APY 4.54545
59 5DQ8 FLF 4.58333
60 1I1E DM2 4.65116
61 3EYA FAD 4.65116
62 5L2R MLA 4.98339
63 3A16 PXO 4.98339
64 2HK9 SKM 5.09091
65 1RGE 2GP 5.20833
66 4CS9 AMP 5.29101
67 4X3R 686 5.64784
68 4S1D 41M 5.90909
69 1IS3 LAT 5.92593
70 1SLT NDG GAL 6.71642
71 1I06 TZL 7.22222
72 3SK2 GRI 7.57576
73 3JQF AX2 7.63889
74 5KJW 53C 7.6412
75 5VNF VAL THR SER VAL VAL 7.6412
76 4WZ8 3W7 7.97342
77 3ML1 MGD 8.14815
78 1JBU BEN 8.26772
79 4K90 MLA 8.63787
80 5KR7 6X9 8.63787
81 3DGY 2GP 9.27835
82 2NYA MGD 9.63455
83 5U98 1KX 10.101
84 1F9V ADP 10.9635
85 3AD8 FAD 11.1111
86 3AD8 PYC 11.1111
87 5N1P 8GK 11.165
88 5KBF CMP 11.2957
89 1RDS GPC 12.381
90 5OCG 9R5 13.7566
91 4M26 AKG 14.011
92 6FA4 D1W 15.0289
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