Receptor
PDB id Resolution Class Description Source Keywords
6CZI 2.3 Å NON-ENZYME: OTHER STRUCTURE OF A REDESIGNED BETA BARREL, MFAP1, BOUND TO DFHBI SYNTHETIC CONSTRUCT BETA BARREL ROSSETTA COMPUTATIONAL DE NOVO DE NOVO PROTE
Ref.: DE NOVO DESIGN OF A FLUORESCENCE-ACTIVATING BETA-BA NATURE V. 561 485 2018
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
38E A:201;
B:201;
Valid;
Valid;
none;
none;
Kd = 0.56 uM
252.217 C12 H10 F2 N2 O2 CC1=N...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
6CZI 2.3 Å NON-ENZYME: OTHER STRUCTURE OF A REDESIGNED BETA BARREL, MFAP1, BOUND TO DFHBI SYNTHETIC CONSTRUCT BETA BARREL ROSSETTA COMPUTATIONAL DE NOVO DE NOVO PROTE
Ref.: DE NOVO DESIGN OF A FLUORESCENCE-ACTIVATING BETA-BA NATURE V. 561 485 2018
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1610 families.
1 6CZI Kd = 0.56 uM 38E C12 H10 F2 N2 O2 CC1=N/C(=C....
2 6CZH - 38E C12 H10 F2 N2 O2 CC1=N/C(=C....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1331 families.
1 6CZI Kd = 0.56 uM 38E C12 H10 F2 N2 O2 CC1=N/C(=C....
2 6CZH - 38E C12 H10 F2 N2 O2 CC1=N/C(=C....
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1144 families.
1 6CZI Kd = 0.56 uM 38E C12 H10 F2 N2 O2 CC1=N/C(=C....
2 6CZH - 38E C12 H10 F2 N2 O2 CC1=N/C(=C....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: 38E; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 38E 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: 38E; Similar ligands found: 446
No: Ligand Similarity coefficient
1 MHB 0.9444
2 IIH 0.9369
3 U13 0.9366
4 MR4 0.9355
5 XYP XYP 0.9333
6 2QU 0.9313
7 6H2 0.9312
8 L2K 0.9291
9 PCQ 0.9288
10 MR5 0.9282
11 NE2 0.9271
12 XYS XYP 0.9269
13 FY8 0.9263
14 F18 0.9242
15 IDZ 0.9240
16 C4E 0.9234
17 ERZ 0.9219
18 MR6 0.9218
19 2QV 0.9204
20 XDL XYP 0.9201
21 6BK 0.9195
22 XIL 0.9192
23 0SY 0.9180
24 XDN XYP 0.9176
25 XYP XDN 0.9176
26 ZRL 0.9163
27 U14 0.9161
28 28A 0.9161
29 ZRK 0.9160
30 NW1 0.9152
31 UL1 0.9142
32 3D8 0.9140
33 AOY 0.9140
34 5E5 0.9131
35 PIQ 0.9130
36 7FZ 0.9130
37 RE4 0.9128
38 CJZ 0.9128
39 LI4 0.9127
40 1XS 0.9123
41 DMB 0.9122
42 AHR AHR 0.9119
43 7G2 0.9114
44 UAY 0.9114
45 WCU 0.9111
46 MJW 0.9097
47 47V 0.9097
48 041 0.9093
49 9JT 0.9092
50 4GU 0.9089
51 3IP 0.9087
52 8M5 0.9086
53 A51 0.9077
54 1V8 0.9071
55 UKV 0.9069
56 XYS XYS 0.9068
57 FYR 0.9065
58 ISX 0.9064
59 JF8 0.9058
60 833 0.9057
61 MUK 0.9055
62 EMU 0.9038
63 0ON 0.9034
64 5S9 0.9028
65 XYP XIF 0.9027
66 XIF XYP 0.9027
67 7EH 0.9026
68 68B 0.9026
69 DFL 0.9021
70 LR2 0.9019
71 20D 0.9018
72 4G2 0.9016
73 3F4 0.9016
74 LUM 0.9010
75 FHV 0.9009
76 RGK 0.9009
77 AVX 0.9008
78 TOH 0.9007
79 SZ5 0.9004
80 LU2 0.9003
81 G2V 0.9002
82 CX6 0.9001
83 1HP 0.9001
84 397 0.8996
85 P4T 0.8996
86 697 0.8995
87 1V1 0.8994
88 7D0 0.8994
89 EDG AHR 0.8990
90 0UL 0.8987
91 TH1 0.8987
92 0X2 0.8984
93 5B2 0.8983
94 0DF 0.8982
95 H35 0.8980
96 7ZO 0.8979
97 A73 0.8976
98 2P3 0.8975
99 FQX 0.8974
100 4CN 0.8974
101 11X 0.8973
102 6ZE 0.8966
103 25F 0.8964
104 0K7 0.8962
105 245 0.8960
106 NAB 0.8958
107 C0H 0.8958
108 0NJ 0.8957
109 NQE 0.8954
110 LJ1 0.8952
111 WLH 0.8952
112 ZMG 0.8952
113 ZTW 0.8951
114 X2M 0.8950
115 272 0.8947
116 IMK 0.8946
117 IDD 0.8944
118 AUY 0.8943
119 CBE 0.8942
120 5VU 0.8941
121 XI7 0.8940
122 Q4G 0.8940
123 2PK 0.8937
124 2PV 0.8936
125 VT3 0.8934
126 BGC BGC 0.8932
127 TPM 0.8931
128 5WK 0.8926
129 PE2 0.8925
130 A9B 0.8922
131 NKI 0.8921
132 JRO 0.8921
133 18E 0.8920
134 CZ0 0.8919
135 S0D 0.8919
136 CMG 0.8919
137 NQ7 0.8918
138 QC1 0.8918
139 SQM 0.8917
140 7L4 0.8916
141 A63 0.8914
142 XYP XYS 0.8912
143 8KW 0.8910
144 NX1 0.8907
145 B4L 0.8903
146 5TU 0.8901
147 4AU 0.8901
148 4L2 0.8900
149 3RP 0.8899
150 5AD 0.8897
151 3WK 0.8897
152 5NN 0.8897
153 2D2 0.8897
154 9CE 0.8895
155 97K 0.8895
156 28B 0.8895
157 6T5 0.8895
158 KHP 0.8893
159 NXB 0.8891
160 B5A 0.8889
161 AGI 0.8889
162 A5H 0.8888
163 6EN 0.8888
164 IQQ 0.8887
165 PRH 0.8882
166 6LW AHR 0.8881
167 IW1 0.8881
168 H32 0.8881
169 GWD 0.8878
170 DNQ 0.8878
171 H2W 0.8875
172 NU3 0.8875
173 LJ5 0.8875
174 CDJ 0.8873
175 EAT 0.8872
176 Q0K 0.8871
177 5ER 0.8869
178 DS8 0.8869
179 OUA 0.8868
180 7ZL 0.8867
181 DXK 0.8865
182 DZ1 0.8863
183 IEE 0.8863
184 CNI 0.8862
185 EES 0.8862
186 NOY BGC 0.8862
187 78Y 0.8861
188 08C 0.8861
189 P4L 0.8860
190 OUG 0.8860
191 6FX 0.8859
192 E9L 0.8858
193 W8L 0.8853
194 U12 0.8853
195 53X 0.8852
196 EST 0.8851
197 M3W 0.8851
198 4ZF 0.8850
199 3GX 0.8849
200 BZC 0.8849
201 D64 0.8846
202 LZ5 0.8843
203 GA2 0.8841
204 1UZ 0.8837
205 L5D 0.8837
206 XCG 0.8835
207 4FP 0.8834
208 4FF 0.8832
209 CHQ 0.8831
210 PRL 0.8830
211 G30 0.8827
212 HH6 0.8826
213 GJB 0.8826
214 AQ1 0.8826
215 27M 0.8826
216 ZEA 0.8825
217 U19 0.8825
218 WA1 0.8823
219 IFM BGC 0.8821
220 3D1 0.8820
221 9RM 0.8820
222 BGC OXZ 0.8820
223 2LT 0.8816
224 OLU 0.8816
225 5ZM 0.8814
226 6TJ 0.8812
227 LJ2 0.8809
228 Q2S 0.8808
229 T5J 0.8807
230 OJD 0.8806
231 X48 0.8806
232 6JP 0.8806
233 DAH 0.8804
234 NAR 0.8803
235 1FL 0.8803
236 T21 0.8803
237 6DQ 0.8803
238 BGC GAL 0.8801
239 27F 0.8797
240 0FR 0.8795
241 0OK 0.8795
242 GNG 0.8794
243 2WU 0.8793
244 NFL 0.8793
245 CL9 0.8791
246 F40 0.8790
247 92O 0.8789
248 91F 0.8789
249 9MR 0.8788
250 S98 0.8787
251 338 0.8786
252 QUE 0.8785
253 PA1 GCS 0.8783
254 H4B 0.8781
255 ADN 0.8781
256 6WU 0.8779
257 FZM 0.8779
258 3SU 0.8776
259 GCS GCS 0.8772
260 7G0 0.8771
261 6J3 0.8769
262 AX5 0.8769
263 YE6 0.8769
264 SJR 0.8768
265 5BX 0.8767
266 DBS 0.8766
267 3L1 0.8765
268 801 0.8765
269 5CK 0.8764
270 1ZC 0.8764
271 3Q0 0.8763
272 Q7U 0.8762
273 GLC GLA 0.8761
274 STL 0.8760
275 3DT 0.8760
276 XEV 0.8760
277 E3X 0.8759
278 124 0.8759
279 4F8 0.8758
280 ZSP 0.8756
281 5CJ 0.8754
282 ZYC 0.8753
283 MT6 0.8751
284 5C1 0.8751
285 0XR 0.8750
286 HWB 0.8750
287 BGU 0.8750
288 1DR 0.8750
289 JGB 0.8750
290 JFS 0.8746
291 NE1 0.8746
292 ABL 0.8746
293 G6P 0.8746
294 NRA 0.8746
295 S60 0.8742
296 B21 0.8742
297 3WL 0.8740
298 WDW 0.8735
299 MYC 0.8733
300 Q92 0.8733
301 3VQ 0.8732
302 6C4 0.8731
303 IA2 0.8731
304 56N 0.8731
305 BBY 0.8730
306 TCR 0.8729
307 GLC GAL 0.8728
308 6QT 0.8727
309 QME 0.8727
310 1V4 0.8726
311 1V3 0.8723
312 DGO Z61 0.8723
313 MHD GAL 0.8721
314 MXD 0.8721
315 LFN 0.8718
316 94X 0.8717
317 HRM 0.8717
318 4HB 0.8716
319 BMZ 0.8715
320 122 0.8715
321 ELH 0.8714
322 5OR 0.8714
323 120 0.8714
324 S1D 0.8714
325 TYP 0.8713
326 6C5 0.8711
327 6JM 0.8711
328 A6W 0.8711
329 JSX 0.8708
330 TVC 0.8706
331 AP6 0.8706
332 LR8 0.8703
333 FBC 0.8703
334 BP7 0.8702
335 RSV 0.8701
336 6FB 0.8700
337 NOS 0.8700
338 DX2 0.8698
339 6C8 0.8697
340 LJ3 0.8695
341 THM 0.8694
342 FC2 0.8693
343 TMG 0.8690
344 BVB 0.8690
345 II4 0.8690
346 J3Z 0.8689
347 FSE 0.8688
348 CC5 0.8686
349 6MW 0.8685
350 5WW 0.8683
351 CR4 0.8682
352 IW6 0.8682
353 2M7 0.8682
354 1UT 0.8681
355 GLC BGC 0.8680
356 36K 0.8679
357 KYN 0.8676
358 4P9 0.8674
359 5P3 0.8674
360 WG8 0.8673
361 1V0 0.8671
362 K7H 0.8670
363 JWS 0.8670
364 A64 0.8669
365 1UR 0.8666
366 ITE 0.8665
367 EQU 0.8665
368 IW3 0.8665
369 LI7 0.8664
370 AUV 0.8663
371 HRD 0.8662
372 Q9T 0.8660
373 IXM 0.8657
374 BMA IFM 0.8657
375 5R9 0.8657
376 KLS 0.8655
377 FMB 0.8655
378 1EL 0.8651
379 BJ4 0.8651
380 GEN 0.8650
381 AV6 0.8650
382 JMG 0.8649
383 LOX XYP 0.8648
384 4K2 0.8646
385 2PW 0.8644
386 NIY 0.8643
387 4FC 0.8641
388 ZHA 0.8641
389 2L1 0.8640
390 5SD 0.8640
391 BG6 0.8640
392 U4J 0.8634
393 ANC 0.8627
394 8HH 0.8625
395 2Q0 0.8623
396 5F8 0.8622
397 2FA 0.8620
398 1G9 0.8620
399 JNW 0.8617
400 0MB 0.8613
401 BRY 0.8613
402 C82 0.8613
403 GNW 0.8610
404 FCD 0.8606
405 DHC 0.8605
406 AVA 0.8602
407 E6Q 0.8601
408 D9Z 0.8600
409 BIO 0.8596
410 G14 0.8592
411 S7D 0.8592
412 FNT 0.8591
413 SGW 0.8590
414 GMP 0.8589
415 ESJ 0.8589
416 A5Q 0.8587
417 6P3 0.8586
418 613 0.8584
419 5N5 0.8583
420 8G6 0.8580
421 5FL 0.8580
422 1SF 0.8575
423 KWV 0.8572
424 83D 0.8572
425 ZIP 0.8566
426 TIA 0.8565
427 6FG 0.8561
428 1AJ 0.8560
429 BU7 0.8560
430 FER 0.8560
431 1Q4 0.8559
432 5CQ 0.8559
433 BSU 0.8557
434 PZX 0.8555
435 KMP 0.8552
436 5FD 0.8552
437 6QF 0.8550
438 CX5 0.8543
439 1ER 0.8538
440 68C 0.8535
441 5TO 0.8535
442 GB5 0.8531
443 5ID 0.8523
444 TCC 0.8517
445 797 0.8516
446 2GD 0.8504
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 6CZI; Ligand: 38E; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 6czi.bio1) has 18 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 6CZI; Ligand: 38E; 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: 6czi.bio2) has 17 residues
No: Leader PDB Ligand Sequence Similarity
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