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Receptor
PDB id Resolution Class Description Source Keywords
5DTR 2.34 Å EC: 2.1.1.43 CRYSTAL STRUCTURE OF DOT1L IN COMPLEX WITH INHIBITOR CPD5 [N DICHLOROPHENYL)-4-METHOXY-N-METHYLQUINOLIN-6-AMINE] HOMO SAPIENS INHIBITOR COMPLEX METHYLTRANSFERASE TRANSFERASE
Ref.: OPTIMIZATION OF A FRAGMENT-BASED SCREENING HIT TOWA DOT1L INHIBITORS INTERACTING IN AN INDUCED BINDING ACS MED.CHEM.LETT. V. 7 730 2016
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
5F7 A:401;
B:401;
Valid;
Valid;
none;
none;
ic50 = 39 uM
333.212 C17 H14 Cl2 N2 O CN(c1...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5MW4 2.19 Å EC: 2.1.1.43 CRYSTAL STRUCTURE OF DOT1L IN COMPLEX WITH INHIBITOR CPD7 [N 1-(7H-PYRROLO[2,3-D]PYRIMIDIN-4-YL)PIPERIDIN-3-YL)(METHYL)AP ROPYL)-2-(3-(2-CHLORO-3-(2-METHYLPYRIDIN-3-YL)BENZO[B]THIOYL )UREIDO)ACETAMIDE] HOMO SAPIENS INHIBITOR COMPLEX METHYLTRANSFERASE TRANSFERASE
Ref.: DISCOVERY OF POTENT, SELECTIVE, AND STRUCTURALLY NO INHIBITORS BY A FRAGMENT LINKING APPROACH. ACS MED CHEM LETT V. 8 338 2017
Members (10)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 39 families.
1 5MVS ic50 = 190 nM 5JJ C20 H17 Cl2 N3 CCC#CCN(c1....
2 5DTR ic50 = 39 uM 5F7 C17 H14 Cl2 N2 O CN(c1ccc2c....
3 5DT2 ic50 = 150 nM 5EV C26 H23 N5 O Cc1cc2ccc(....
4 5DRY ic50 = 20 nM 5EK C24 H18 Cl2 N8 O2 c1ccc(c(c1....
5 3SR4 Ki = 0.29 uM TT8 C15 H22 N6 O5 S CNc1c2c(nc....
6 5DSX ic50 = 10 nM 5EW C26 H24 Cl N7 O Cc1cc2ccc(....
7 5MW3 ic50 = 190 nM 5JJ C20 H17 Cl2 N3 CCC#CCN(c1....
8 5MW4 Ki = 0.002 nM 5JU C32 H36 Cl N9 O2 S Cc1c(cccn1....
9 5DTM ic50 = 320 uM 5F4 C13 H10 Cl2 N2 O2 CNC(=O)c1c....
10 4WVL - 3US C33 H51 N9 O5 CC(C)N(CCC....
70% Homology Family (14)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 28 families.
1 5MVS ic50 = 190 nM 5JJ C20 H17 Cl2 N3 CCC#CCN(c1....
2 5DTR ic50 = 39 uM 5F7 C17 H14 Cl2 N2 O CN(c1ccc2c....
3 5DT2 ic50 = 150 nM 5EV C26 H23 N5 O Cc1cc2ccc(....
4 5DRY ic50 = 20 nM 5EK C24 H18 Cl2 N8 O2 c1ccc(c(c1....
5 3SR4 Ki = 0.29 uM TT8 C15 H22 N6 O5 S CNc1c2c(nc....
6 5DSX ic50 = 10 nM 5EW C26 H24 Cl N7 O Cc1cc2ccc(....
7 5MW3 ic50 = 190 nM 5JJ C20 H17 Cl2 N3 CCC#CCN(c1....
8 5MW4 Ki = 0.002 nM 5JU C32 H36 Cl N9 O2 S Cc1c(cccn1....
9 5DTM ic50 = 320 uM 5F4 C13 H10 Cl2 N2 O2 CNC(=O)c1c....
10 4WVL - 3US C33 H51 N9 O5 CC(C)N(CCC....
11 3QOW - SAM C15 H22 N6 O5 S C[S@@+](CC....
12 3QOX Ki = 0.27 uM SAH C14 H20 N6 O5 S c1nc(c2c(n....
13 1NW3 - SAM C15 H22 N6 O5 S C[S@@+](CC....
14 4EK9 Ki = 38000 nM EP4 C12 H18 N6 O3 CN(C)C[C@@....
50% Homology Family (14)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 22 families.
1 5MVS ic50 = 190 nM 5JJ C20 H17 Cl2 N3 CCC#CCN(c1....
2 5DTR ic50 = 39 uM 5F7 C17 H14 Cl2 N2 O CN(c1ccc2c....
3 5DT2 ic50 = 150 nM 5EV C26 H23 N5 O Cc1cc2ccc(....
4 5DRY ic50 = 20 nM 5EK C24 H18 Cl2 N8 O2 c1ccc(c(c1....
5 3SR4 Ki = 0.29 uM TT8 C15 H22 N6 O5 S CNc1c2c(nc....
6 5DSX ic50 = 10 nM 5EW C26 H24 Cl N7 O Cc1cc2ccc(....
7 5MW3 ic50 = 190 nM 5JJ C20 H17 Cl2 N3 CCC#CCN(c1....
8 5MW4 Ki = 0.002 nM 5JU C32 H36 Cl N9 O2 S Cc1c(cccn1....
9 5DTM ic50 = 320 uM 5F4 C13 H10 Cl2 N2 O2 CNC(=O)c1c....
10 4WVL - 3US C33 H51 N9 O5 CC(C)N(CCC....
11 3QOW - SAM C15 H22 N6 O5 S C[S@@+](CC....
12 3QOX Ki = 0.27 uM SAH C14 H20 N6 O5 S c1nc(c2c(n....
13 1NW3 - SAM C15 H22 N6 O5 S C[S@@+](CC....
14 4EK9 Ki = 38000 nM EP4 C12 H18 N6 O3 CN(C)C[C@@....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 5F7; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 5F7 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5MW4; Ligand: 5JU; Similar sites found with APoc: 708
This union binding pocket(no: 1) in the query (biounit: 5mw4.bio1) has 48 residues
No: Leader PDB Ligand Sequence Similarity
1 3KP6 SAL None
2 5CLO NS8 None
3 5HWV MBN None
4 1V3S ATP None
5 3KPE TM3 None
6 5N8V KZZ None
7 3KO0 TFP None
8 4IEN GDP None
9 2B4Q NAP None
10 4WG0 CHD None
11 5KVA SAM 1.43885
12 4IF4 BEF 1.44231
13 3VSE SAH 1.49701
14 3WMX NAD 1.49701
15 5MB4 NAG 1.49701
16 5MB4 NDG 1.49701
17 4L50 D8X 1.50376
18 6ECT SAM 1.55763
19 3FGZ BEF 1.5625
20 3ZF8 GDP 1.63934
21 1UAY ADN 1.65289
22 1EJ0 SAM 1.66667
23 5KZD RCJ 1.70648
24 5GVR LMR 1.7094
25 5GWX SAR 1.76056
26 5GWX SAM 1.76056
27 1R18 SAH 1.76211
28 4RT1 C2E 1.78571
29 5MPT SAH 1.79641
30 5KJW 53C 1.79641
31 2EG5 SAH 1.79641
32 4N49 SAM 1.79641
33 3SSO SAH 1.79641
34 3ITJ CIT 1.79641
35 1PJS NAD 1.79641
36 4RD0 GDP 1.79641
37 1R6B ADP 1.79641
38 5ZYN SIN 1.79641
39 4Z0H NAD 1.79641
40 4OKD GLC GLC GLC 1.79641
41 3C6K SPD 1.79641
42 3C6K MTA 1.79641
43 2Q8M AMP 1.80723
44 6BQ6 TER 1.81269
45 3OU2 SAH 1.83486
46 1BC5 SAH 1.85874
47 2PT9 S4M 1.86916
48 5NM7 GLY 1.8797
49 2PSJ CEI 1.88088
50 5FTW SAH 1.95312
51 3PA8 621 1.9685
52 5HJM MTA 1.98864
53 3ELW GP3 2
54 3ELW SAM 2
55 4URF NAD 2.01613
56 4YAC NAI 2.0202
57 1LVG ADP 2.0202
58 6BMM OLB 2.04778
59 1T3D CYS 2.07612
60 5YF1 SFG 2.09581
61 5YF1 8V0 2.09581
62 1X87 NAD 2.09581
63 3L9W AMP 2.09581
64 2VVG ADP 2.09581
65 3L9W GSH 2.09581
66 2UW1 GVM 2.09581
67 3LRE ADP 2.09581
68 5GLN XYP XYP XYP 2.09581
69 1BXK NAD 2.09581
70 3NB0 G6P 2.09581
71 1C1X HFA 2.09581
72 3S5W FAD 2.09581
73 1BW9 PPY 2.09581
74 3SJU NDP 2.15054
75 5N2I NAP 2.15517
76 4UTW RFW 2.18341
77 4UTU LRY 2.18341
78 5CUQ NSC 2.24719
79 2FKA BEF 2.32558
80 4NBW NAD 2.33463
81 3G2O SAM 2.34114
82 3M89 GSP 2.34192
83 1XQP 8HG 2.34375
84 1KGI T4A 2.3622
85 1KYZ SAH 2.39521
86 4ONQ SFG 2.39521
87 3JU6 ANP 2.39521
88 3TLJ SAH 2.39521
89 1YQT ADP 2.39521
90 2ZWA SAH 2.39521
91 5YV5 ADP 2.39521
92 4B0T ADP 2.39521
93 2WME NAP 2.39521
94 1KYZ FER 2.39521
95 4BG4 ADP 2.39521
96 5WS9 AMP 2.39521
97 1ZFJ IMP 2.39521
98 4OE4 NAD 2.39521
99 3AQT RCO 2.44898
100 2DPM SAM 2.46479
101 4PIO SAH 2.47678
102 4PIO AVI 2.47678
103 5K4W NAI 2.49221
104 4NBT NAD 2.5
105 1NW5 SAM 2.50784
106 1XG5 NAP 2.50896
107 3N1S 5GP 2.52101
108 3EFS BTN 2.57511
109 2PZE ATP 2.62009
110 3KYG 5GP 5GP 2.64317
111 2AG8 NAP 2.6616
112 2JBH 5GP 2.66667
113 3OCZ SRA 2.67176
114 1SQF SAM 2.69461
115 2JJQ SAH 2.69461
116 3TKY SAH 2.69461
117 5G48 1FL 2.69461
118 4B2D FBP 2.69461
119 1Q19 SSC 2.69461
120 2CDU ADP 2.69461
121 4PPF FLC 2.69461
122 3ABI NAD 2.69461
123 1E5Q NDP 2.69461
124 3R9C ECL 2.69461
125 1ONX ASP 2.69461
126 1HKU NAD 2.69461
127 2EJU SAH 2.69461
128 1Q0S SAH 2.7027
129 3ACL 3F1 2.7027
130 1H5R THM 2.73038
131 3O03 NAP 2.74914
132 4XUC 43G 2.75229
133 4XUC SAM 2.75229
134 4FN4 NAD 2.75591
135 3FRH SAH 2.7668
136 1KPH SAH 2.78746
137 1KPG SAH 2.78746
138 3MBI HSX 2.78746
139 2ZFU SAH 2.7907
140 3G89 SAM 2.81124
141 3GEG NAD 2.83401
142 1L7N ALF 2.8436
143 5Z2L NDP 2.85714
144 3EVF SAH 2.88809
145 1WY7 SAH 2.89855
146 4YMH SAH 2.91667
147 5XDT MB3 2.92208
148 3BXO SAM 2.92887
149 5UFN SAH 2.94118
150 6AR9 3L4 2.94118
151 1G2O IMH 2.98507
152 6FDF SAH 2.99401
153 5XNC MTA 2.99401
154 1YFS ALA 2.99401
155 1RYD GLC 2.99401
156 4KVL PLM 2.99401
157 1VBH PEP 2.99401
158 4LOO SB4 2.99401
159 5H9Y BGC BGC BGC BGC 2.99401
160 3IWJ NAD 2.99401
161 6EL3 NAP 2.99401
162 2DFV NAD 2.99401
163 5H2U 1N1 2.99625
164 5NUE NAD 3.01205
165 5E5U MLI 3.0303
166 3RKR NAP 3.05344
167 5Z75 NAD 3.0581
168 2YLD CMO 3.14961
169 4YMU ATP 3.18182
170 4YMU ARG 3.18182
171 1I9G SAM 3.21429
172 5HW4 SAM 3.22581
173 3OFK SAH 3.24074
174 1BDB NAD 3.2491
175 1IM8 SAI 3.27869
176 1QAN SAH 3.27869
177 3DMH SAM 3.29341
178 1V59 NAD 3.29341
179 3DMH GMP 3.29341
180 2QK4 ATP 3.29341
181 4C4A SAH 3.29341
182 4MRP GSH 3.29341
183 3KC1 2T6 3.29341
184 5OM2 DXT 3.29341
185 1UP7 NAD 3.29341
186 1AE1 NAP 3.2967
187 1JI0 ATP 3.33333
188 1B8U NAD 3.34347
189 5GM1 SAH 3.367
190 3TW1 AHN 3.37553
191 3BPX SAL 3.37838
192 5U32 GDP 3.38983
193 4R81 FMN 3.39806
194 1XCL SAH 3.40426
195 4NEC SAH 3.40909
196 6C5F 7L9 3.4188
197 3LST SAH 3.44828
198 1DQN IMU 3.47826
199 6ECU SAH 3.48101
200 4RHY 3QG 3.48259
201 1TPY SAH 3.48432
202 5WUW NAP 3.48432
203 6ECW SAH 3.49206
204 4J25 OGA 3.49345
205 1FK8 NAD 3.50195
206 3CBC DBS 3.53535
207 2PS1 ORO 3.53982
208 1XTP SAI 3.54331
209 4EWN 0VR 3.55731
210 5WP4 SAH 3.59281
211 1RJD SAM 3.59281
212 5U19 827 3.59281
213 5U19 SAH 3.59281
214 5ERM 210 3.59281
215 1CT9 AMP 3.59281
216 5XDR ADP 3.59281
217 1U6R ADP 3.59281
218 3NHB ADP 3.59477
219 2D2F ADP 3.6
220 4MOB ADP 3.61446
221 1P19 IMP 3.61991
222 3HY2 ATP 3.63636
223 5ME4 HP4 3.64964
224 5D9G GLU ASN LEU TYR PHE GLN 3.65854
225 5THQ NDP 3.67647
226 4TQG NDP 3.71517
227 5E1M PRO PRO LYS ARG ILE ALA 3.73444
228 5E1M SAH 3.73444
229 2A92 NAI 3.73832
230 3C3Y SAH 3.79747
231 3NZ1 3NY 3.83142
232 5W7M SAH 3.84615
233 5LOG SAH 3.86266
234 1QK3 5GP 3.86266
235 2UYQ SAM 3.87097
236 2PWY SAH 3.87597
237 5DNK SAH 3.89222
238 5Z5I XYP 3.89222
239 4BLW SAH 3.89222
240 4WCX MET 3.89222
241 6C4N NAP 3.89222
242 4BLW AMP 3.89222
243 1G55 SAH 3.89222
244 4D9M 0JO 3.89222
245 3GCZ SAM 3.90071
246 4OGQ 1O2 3.9039
247 1J49 NAD 3.9039
248 5ICK FEZ 3.93013
249 2BGM NAJ 3.95683
250 1I1N SAH 3.9823
251 4D79 ATP 3.98551
252 4QEK GLC 3.98671
253 5O2D 9HH 4
254 1P1C SAH 4.0201
255 1HXD BTN 4.04984
256 2BES RES 4.06977
257 3O7W SAM 4.08163
258 6D5X ATP 4.08163
259 3HSS MLA 4.09556
260 3P9T TCL 4.10959
261 2YJD YJD 4.16667
262 4DR9 BB2 4.16667
263 2YX1 SFG 4.19162
264 6C5B SAH 4.19162
265 5FJJ MAN 4.19162
266 5MBC FMN 4.19162
267 3EF0 ALF 4.19162
268 5YJS SAL 4.19162
269 1GV0 NAD 4.19355
270 1P4A PCP 4.21053
271 3LCC SAH 4.25532
272 2WK1 SAH 4.25532
273 1VKF CIT 4.25532
274 2G30 ALA ALA PHE 4.26357
275 4P9Z NMI PTR 02K ASN NH2 4.2735
276 1YXM ADE 4.29043
277 4FE2 AIR 4.31373
278 3KYF 5GP 5GP 4.329
279 2WA2 SAM 4.34783
280 1ZNY GDP 4.34783
281 5M37 9SZ 4.34783
282 4O0L NDP 4.36364
283 5M36 9SZ 4.36681
284 1KYQ NAD 4.37956
285 1GXU 2HP 4.3956
286 3GN8 DEX 4.41767
287 5N5D SAM 4.42478
288 4R2M ANP 4.43038
289 5UFS 1TA 4.43548
290 5EJL C2E 4.43548
291 3THR C2F 4.43686
292 1DZK PRZ 4.4586
293 4ITU NAI 4.46097
294 1ZDU P3A 4.4898
295 5KOK SAH 4.49102
296 1FP2 SAH 4.49102
297 2AWN ADP 4.49102
298 6C8R SAH 4.49102
299 4M37 SAH 4.49102
300 4M38 SAH 4.49102
301 1XMY ROL 4.49102
302 5KXQ GDP 4.49102
303 3AB4 LYS 4.49438
304 2GDZ NAD 4.49438
305 4POO SAM 4.5
306 1I0B PEL 4.51807
307 4USI ATP 4.54545
308 3GDH SAH 4.56432
309 3JUC PCA 4.57516
310 2XG5 EC5 4.62428
311 2XG5 EC2 4.62428
312 4RW3 TDA 4.63576
313 2CBZ ATP 4.64135
314 4OBW SAM 4.66926
315 1JG3 ADN 4.68085
316 2ZIF SAM 4.7138
317 1XHL NDP 4.7138
318 1JAY F42 4.71698
319 5OF1 SAL 4.7619
320 5LW0 AR6 4.7619
321 4KRG SAH 4.79042
322 5JJR SAH 4.79042
323 1ZGA SAH 4.79042
324 1FP1 SAH 4.79042
325 3M6W SAM 4.79042
326 6GKV SAH 4.79042
327 5LX9 OLB 4.79042
328 2FR1 NDP 4.79042
329 1ORR NAD 4.79042
330 4NZ6 DGL 4.79233
331 5URY PAM 4.79452
332 3I53 SAH 4.81928
333 6AP8 BNY 4.83271
334 4U00 ADP 4.91803
335 1HGX 5GP 4.91803
336 4G86 BNT 4.92958
337 2O07 MTA 4.93421
338 2O07 SPD 4.93421
339 5ZXD ATP 4.94506
340 3FAL REA 4.95868
341 3ACC 5GP 4.97238
342 3HVJ 705 4.97738
343 3A25 SAM 4.98339
344 1N2X SAM 4.98339
345 1RRC ADP 4.98339
346 1SBR VIB 5
347 4LBP 1WG 5
348 6A5Y 9CR 5.04202
349 3PT9 SAH 5.08982
350 5X62 SAH 5.08982
351 5EEH SAH 5.08982
352 4Y30 SAH 5.08982
353 2Z3U CRR 5.08982
354 4Y30 49L 5.08982
355 4HE2 AMP 5.08982
356 4KCT FDP 5.08982
357 2VL1 GLY GLY 5.08982
358 1J78 OLA 5.08982
359 3RF4 FUN 5.17241
360 1L1E SAH 5.22648
361 5BW4 SAM 5.24345
362 3RFV NAI 5.24345
363 3RFV 15L 5.24345
364 1WG8 SAM 5.26316
365 3LF0 ATP 5.26316
366 2AG5 NAD 5.28455
367 2PK3 A2R 5.29595
368 1W6U NAP 5.29801
369 1W8D NAP 5.29801
370 1W73 NAP 5.29801
371 3EGI ADP 5.33981
372 3DUW SAH 5.38117
373 1F9V ADP 5.38922
374 2C5S AMP 5.38922
375 1UWK NAD 5.38922
376 1UWK URO 5.38922
377 2D2I NAP 5.38922
378 5YEC ATP 5.38922
379 4D7E FAD 5.38922
380 3NBC LAT 5.40541
381 5TV6 PML 5.41667
382 1Y63 ADP 5.43478
383 4FZV SAM 5.43933
384 5D63 FUC GLA GLA 5.46075
385 2CDN ADP 5.47264
386 4OM8 NAD 5.50162
387 5JGL SAM 5.53633
388 2HMT NAI 5.55556
389 4RDH AMP 5.55556
390 4RDI ATP 5.55556
391 2AGC DAO 5.55556
392 5DYO FLU 5.66038
393 4KIB SAH 5.68862
394 4DCM SAM 5.68862
395 1ZED PNP 5.68862
396 1LVL NAD 5.68862
397 4M73 SAH 5.68862
398 4M73 M72 5.68862
399 3V1Y NAD 5.68862
400 3P9C SAH 5.68862
401 4GVF NAG 5.68862
402 4GVF NDG 5.68862
403 2VDV SAM 5.69106
404 3FPF MTA 5.7047
405 3FPF TNA 5.7047
406 1DSS NAD 5.70571
407 5UGW GSH 5.71429
408 1V6A TRE 5.72289
409 2BD0 NAP 5.7377
410 2OZ5 7XY 5.74324
411 1JQ3 AAT 5.74324
412 5E9W SAH 5.76923
413 5E8J SAH 5.76923
414 6B92 SAH 5.78231
415 1L5Y BEF 5.80645
416 4RYV ZEA 5.80645
417 4CS9 AMP 5.82011
418 1GEG NAD 5.85938
419 1F3L SAH 5.919
420 2VWA PTY 5.94059
421 6AP6 TLF 5.94796
422 4UBS DIF 5.98802
423 1OBB NAD 5.98802
424 3VZ3 NAP 5.98802
425 2C9O ADP 5.98802
426 5BSZ SAH 6
427 4II2 ATP 6.0241
428 3CBG SAH 6.03448
429 5N26 CPT 6.04396
430 1SDW IYT 6.05096
431 3CM2 X23 6.15385
432 3SAO DBH 6.25
433 3FUU ADN 6.27306
434 5WP5 SAH 6.28743
435 4AZW SAM 6.28743
436 5CX6 CDP 6.28743
437 4IP7 FBP 6.28743
438 5ZKC 3C0 6.28743
439 5LD5 NAD 6.28743
440 2GQS C2R 6.32911
441 5OCG 9R5 6.34921
442 4DMG SAM 6.36132
443 4CQK PIO 6.38298
444 5THY SAH 6.41975
445 5THZ SAH 6.41975
446 3JWH SAH 6.45161
447 3LN9 FLC 6.47482
448 1F74 NAY 6.48464
449 1JGS SAL 6.52174
450 2XYQ SAH 6.55172
451 5VM6 9EG 6.56934
452 4JLS 3ZE 6.57895
453 3GWZ SAH 6.58683
454 2EFJ SAH 6.58683
455 3GXO SAH 6.58683
456 3ICT ADP 6.58683
457 3ICS ADP 6.58683
458 5OSW DIU 6.58683
459 2W92 NGT 6.58683
460 3V8S 0HD 6.58683
461 2FK8 SAM 6.60377
462 1ZQ9 SAM 6.66667
463 2NXE SAM 6.69291
464 4NTO 1PW 6.76329
465 6GFK SAH 6.77291
466 6EVN PRO PRO GLY PRO ALA GLY PRO PRO GLY 6.86275
467 1UYY BGC BGC 6.87023
468 5JE0 AZ8 6.88259
469 5JE0 SAH 6.88259
470 4Y9D NAI 6.88525
471 4LWP SAH 6.88623
472 5DWQ SFG 6.88623
473 5DX1 SFG 6.88623
474 5DXA SFG 6.88623
475 5DX0 SFG 6.88623
476 4UCI SAM 6.88623
477 5L2R MLA 6.88623
478 6ARJ BW4 6.88623
479 2JHP SAH 6.88623
480 1Y8Q ATP 6.88623
481 6ARJ SAH 6.88623
482 5FUB SAH 6.88623
483 5DX8 SFG 6.88623
484 4CQM NAP 6.89655
485 3TL1 JRO 6.91824
486 1JJ7 ADP 6.92308
487 6FA4 D1W 6.93642
488 5VJN IR8 6.95187
489 6AY3 C3J 6.95652
490 4IWN GEK 6.9869
491 5J6H NCA 7
492 2WOR 2AN 7
493 1HYE NAP 7.02875
494 5W7K SAH 7.05128
495 5A7Y SAH 7.05128
496 1RV1 IMZ 7.05882
497 5ETJ IM5 7.09877
498 1R6N 434 7.109
499 2Q46 NAP 7.11462
500 3PQC GDP 7.17949
501 4RF7 ARG 7.18563
502 1QZZ SAM 7.18563
503 2BCG GER 7.18563
504 2Q28 ADP 7.18563
505 1B0U ATP 7.25191
506 1ZEM NAD 7.25191
507 3A4M ADP 7.30769
508 1V7Z CRN 7.30769
509 1F5F DHT 7.31707
510 3A27 SAM 7.35294
511 6GNO XDI 7.40741
512 3T7S SAM 7.46269
513 1XDS SAM 7.48503
514 5MRH Q9Z 7.48503
515 4HXY NDP 7.48503
516 5UIJ TYD 7.48503
517 5TVA COA 7.5
518 1LSH PLD 7.52351
519 2HNK SAH 7.53138
520 2P41 SAH 7.54098
521 2WPB ZZI 7.56579
522 3TTZ 07N 7.57576
523 4I90 CHT 7.59076
524 1G60 SAM 7.69231
525 1QKQ MAN 7.74648
526 5F8F SFG 7.78443
527 3QSB 743 7.78443
528 1O94 AMP 7.78443
529 3GQT UFO 7.78443
530 3HQP FDP 7.78443
531 3X0D SAH 7.78443
532 2CE7 ADP 7.78443
533 1BZY IMU 7.8341
534 4CVN ADP 7.8534
535 1H5Q NAP 7.92453
536 3EVG SAH 8
537 1R0X ATP 8.04196
538 2PEL LBT 8.05085
539 2PEL LAT 8.05085
540 5E72 SAM 8.08383
541 3GRU AMP 8.13559
542 3MQ2 SAH 8.25688
543 1G8S MET 8.26087
544 1VE3 SAM 8.37004
545 2PXX SAH 8.37209
546 4EI7 GDP 8.38323
547 4WOE ADP 8.38323
548 3OZG SSI 8.4
549 2W58 ADP 8.41584
550 1U3G ADP 8.46561
551 1KDK DHT 8.47458
552 5OVK NDP 8.59375
553 4WZ6 ATP 8.62069
554 4J1Q NDP 8.68263
555 4XCZ T3Q 8.68263
556 2Y65 ADP 8.68263
557 5TVI MYR 8.69565
558 3QXV MTX 8.73016
559 4P86 5GP 8.74317
560 2A14 SAH 8.74525
561 3VYW SAM 8.76623
562 3MAG SAH 8.79479
563 1GT4 UNA 8.80503
564 2E22 MAN 8.98204
565 5DM1 5D7 8.98876
566 5DM1 SAH 8.98876
567 6DUB SAH 9.00901
568 1Q7B NAP 9.01639
569 1Z3C SA8 9.0604
570 3MCT SAH 9.09091
571 5YJF 8WO 9.15493
572 5YJI SAH 9.15493
573 5YJI 8WO 9.15493
574 5YJF SAH 9.15493
575 2YVJ NAI 9.17431
576 3RS8 ALA TRP LEU PHE GLU ALA 9.28144
577 2WHX ADP 9.28144
578 3V1U NAD 9.28144
579 5M45 AMP 9.28144
580 4I5I 4I5 9.40767
581 2D3S TNR 9.50413
582 2XVM SAH 9.54774
583 5F6U 5VK 9.55414
584 3TKA SAM 9.58084
585 6A20 ADP 9.58084
586 4PNE SAH 9.60265
587 3LCV SAM 9.60854
588 2YY7 NAD 9.61539
589 4KBA 1QM 9.66767
590 5FH7 5XL 9.67742
591 5K7U SAM 9.77778
592 1DL5 SAH 9.77918
593 3H2B SAH 9.85222
594 5L53 NAP 9.87654
595 2IZ1 ATR 9.88024
596 4QM7 GTP 9.94152
597 3FZG SAM 10
598 5MWE TCE 10
599 3CYI ATP 10
600 2J9D AMP 10.084
601 2J9D ADP 10.084
602 2JL1 NAP 10.1045
603 3RLF MAL 10.1351
604 5M6N 7H9 10.1695
605 3GU3 SAH 10.1796
606 5FWA J7C 10.1796
607 3A4T SFG 10.219
608 5ZW3 SAH 10.2222
609 5OQW A4E 10.2362
610 3PPQ CHT 10.2894
611 1QH9 LAC 10.3448
612 5IL1 SAM 10.3774
613 5RHN 8BR 10.4348
614 4P83 U5P 10.4396
615 1GOJ ADP 10.479
616 1G6H ADP 10.5058
617 3OQJ 3CX 10.5058
618 3WUR O4B 10.5263
619 5O74 GDP 10.5556
620 1MZV AMP 10.6383
621 4L2I FAD 10.6464
622 1LSS NAD 10.7143
623 4KRI SAH 10.7784
624 4RLT FSE 10.8844
625 1XX6 ADP 10.9948
626 3COB ADP 11.0778
627 3H4S ADP 11.0778
628 3P2E SAH 11.1111
629 3JQ3 ADP 11.3772
630 1MFI FHC 11.4035
631 5Y4R C2E 11.5646
632 2AOT SAH 11.6438
633 1JQD SAH 11.6438
634 1JQD HSM 11.6438
635 5W7R SAH 11.6766
636 3DXY SAM 11.9266
637 2IDO TMP 12.0482
638 5XLX SAH 12.0567
639 5XLY C2E 12.0996
640 4A6D SAM 12.5749
641 6IS0 SAH 12.5749
642 3O01 DXC 12.6623
643 2JKY 5GP 12.6761
644 6D2O 4MZ 12.9187
645 2OBF SAH 13.1488
646 2OBF F83 13.1488
647 2CBT TH2 13.3929
648 1NU4 MLA 13.4021
649 3LU1 NAD 13.4615
650 3S1S SAH 13.4731
651 4R6W SAH 13.5659
652 4R6W PC 13.5659
653 2YKL NLD 13.6792
654 3WV8 ATP 13.7615
655 3LKZ SFG 14.3302
656 5FA5 MTA 14.3713
657 6D6Y SAH 14.3713
658 4X60 SFG 14.3713
659 4X60 3XV 14.3713
660 4GQB 0XU 14.3713
661 5C1M OLC 14.4
662 5C1M CLR 14.4
663 3VC1 SAH 14.4231
664 3VC1 GST 14.4231
665 5DX3 EST 14.5594
666 3QV1 NAD 14.6341
667 2PX8 SAH 14.8699
668 4MG9 27K 14.902
669 4MGA 27L 14.902
670 4MGB XDH 14.902
671 1I7M CG 14.9254
672 4B16 NAG 15.0376
673 4TV1 36M 15.1394
674 3UUD EST 15.1394
675 3Q87 SAM 15.2941
676 4QTU SAM 16.2963
677 3H0L ADP 16.4671
678 3W5J GDP 16.6667
679 4K55 H6P 16.9355
680 1T57 FMN 16.9903
681 3H8V ATP 17.4658
682 1UO5 PIH 17.6471
683 2BZG SAH 17.6724
684 5ULP KB1 17.9104
685 1NV8 SAM 17.9577
686 1NV8 MEQ 17.9577
687 5ERG SAM 18.2635
688 5L95 AMP 18.2796
689 2Y69 CHD 18.4211
690 3MB5 SAM 18.8235
691 5M58 SAH 19.1304
692 6F5Z SAH 19.6721
693 5W7B MYR 20.5674
694 3BGD SAH 20.7692
695 3BGD PM6 20.7692
696 3N7S 3N7 20.8696
697 5CHR 4NC 21.1679
698 1JJV ATP 21.3592
699 1GU3 BGC BGC BGC BGC BGC 22.1477
700 3GUZ PAF 22.1591
701 5MGZ SAH 22.8814
702 5TVF CGQ 23.5294
703 4RJD TFP 30.303
704 1L3I SAH 36.4583
705 5FA8 SAM 37.8882
706 5W97 CHD 40.4255
707 5Z84 CHD 40.4255
708 5ZCO CHD 40.4255
Pocket No.: 2; Query (leader) PDB : 5MW4; Ligand: 5JU; Similar sites found with APoc: 138
This union binding pocket(no: 2) in the query (biounit: 5mw4.bio2) has 40 residues
No: Leader PDB Ligand Sequence Similarity
1 6BOC RIM None
2 2GN4 NDP 1.49701
3 2GN4 UD1 1.49701
4 5U8U FAD 1.49701
5 2V2G BEZ 1.71674
6 4OKS 2T9 1.79641
7 4JBL MET 1.79641
8 1RKX NAD 1.79641
9 1WMA AB3 1.81159
10 1BC5 ACE ASN TRP GLU THR PHE 1.85874
11 2EV9 SKM 1.90114
12 4MYD 164 1.98413
13 4QAC KK3 2.30415
14 2RDE C2E 2.39044
15 1I2B USQ 2.39521
16 1I2B NAD 2.39521
17 1I2B UPG 2.39521
18 6CFC BLG 2.39521
19 5K4W THR 2.49221
20 1U1J MET 2.69461
21 5BWD FUM 2.69461
22 4KYS VIB 2.69461
23 6A0S NDP 2.71084
24 1LVW TYD 2.71186
25 1H5R G1P 2.73038
26 3NUG NAD 2.83401
27 1KO8 6PG 2.85714
28 3EVF GTA 2.88809
29 5W3Y IHP 2.99401
30 4G5H NAP 3.0303
31 4G5H UD7 3.0303
32 2VDF OCT 3.16206
33 4D42 W0I 3.29341
34 4D42 NAP 3.29341
35 5DLY SAH 3.38346
36 5DLY 5D7 3.38346
37 1Y75 NAG 3.38983
38 2W3L DRO 3.47222
39 4IRP UDP 3.58566
40 5J5Z FAD 3.59281
41 1O5O U5P 3.61991
42 4UMJ BFQ 3.71622
43 4YAG NAI 3.80623
44 4WCX ALA 3.89222
45 4OGQ 7PH 3.9039
46 1OBD AMP 3.92157
47 3FXU TSU 3.93443
48 4CLO NAP 4.16667
49 2GKS ADP 4.19162
50 3NDJ SAH 4.19162
51 3NDJ JHZ 4.19162
52 5T67 SAH 4.19162
53 5T67 JHZ 4.19162
54 3HB5 NAP 4.28135
55 3RJ5 NAD 4.33071
56 4ITU 1HS 4.46097
57 3K7S R52 4.46927
58 5KY9 GDP 4.49102
59 5O42 BGC 4.74453
60 5O42 NAD 4.74453
61 5O42 9JW 4.74453
62 1OD3 BGC BGC 4.7619
63 4LHD GLY 4.79042
64 4AG5 ADP 4.79042
65 5EEH P9P 5.08982
66 3TK1 GDP 5.15152
67 3DGY 2GP 5.15464
68 4DE2 DN3 5.32319
69 3SQP FAD 5.38922
70 2D5X L35 5.67376
71 4FK7 P34 5.67686
72 3KJM 245 5.68862
73 2PZM NAD 5.68862
74 2PZM UDP 5.68862
75 4NFE BEN 5.90717
76 3HGM ATP 6.12245
77 6CB2 OLC 6.14334
78 2ZQO NGA 6.15385
79 1OW4 2AN 6.20155
80 3WYW GSH 6.48148
81 1TIQ COA 6.66667
82 4NBU NAI 6.8
83 4RVG SAM 6.88623
84 4RVG TYD 6.88623
85 4RPL 3UC 6.88623
86 4RPL FAD 6.88623
87 2ZE3 AKG 6.90909
88 2CJU PHX 7.07965
89 3VSV XYS 7.18563
90 2YN4 39J 7.20339
91 3TD3 GLY 7.31707
92 4BQS ADP 7.38636
93 2PNC CLU 7.48503
94 3CH5 GDP 7.69231
95 3H2K BOG 7.78443
96 4L8V NAP 7.78443
97 1K0E TRP 7.78443
98 1I8T FAD 7.78443
99 4P8O 883 8.02139
100 1M7G AV2 8.05687
101 1G0C CBI 8.38323
102 4YUW 4JU 8.55263
103 4YUW S4M 8.55263
104 6A46 DCM 8.59375
105 1OFL NGK GCD 8.68263
106 4WGF HX2 8.78049
107 1Y7P RIP 8.96861
108 5BJX NAD 8.98204
109 5BJX UDP 8.98204
110 3SJ7 NDP 9.12698
111 1SB8 UD2 9.28144
112 1SB8 NAD 9.28144
113 1RL4 BL5 9.57447
114 5A89 ADP 9.61539
115 5A89 FMN 9.61539
116 2HK9 SKM 10.1818
117 3B5J 12D 10.2881
118 2XT3 ADP 10.479
119 1O5I NAD 10.8434
120 2GBB CIT 10.8974
121 1QB7 ADE 11.0169
122 4FRZ ADP 11.0778
123 3NCQ ATP 11.7647
124 2QQC AG2 13.2075
125 1N13 AG2 13.4615
126 5FUI APY 13.6364
127 1OXV ANP 14.0719
128 5WGQ EST 14.5594
129 2QA8 GEN 14.7287
130 5HYR EST 14.7287
131 5N2D 8J8 17.3611
132 3PFG SAM 18.2509
133 3PFG TLO 18.2509
134 1MID LAP 18.6813
135 1R1Q ACE ARG GLU PTR VAL ASN VAL 19
136 5Y02 HBX 22.4299
137 3ZIA ADP 22.9508
138 1LNX URI 23.4568
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