Receptor
PDB id Resolution Class Description Source Keywords
2VKU 1.95 Å EC: 1.14.13.70 4,4'-DIHYDROXYBENZOPHENONE MIMICS STEROL SUBSTRATE IN THE BI OF STEROL 14ALPHA-DEMETHYLASE (CYP51) IN THE X-RAY STRUCTURC OMPLEX MYCOBACTERIUM TUBERCULOSIS STEROID BIOSYNTHESIS CYP51-4 CYTOPLASM ALPHA-BETA HEME CLIPID SYNTHESIS STEROL BIOSYNTHESIS 4-prime -DIHYDROXYBENZOPHENCOMPLEX NADP IRON HEME MONOOXYGENASE METAL-BINDING OXIDOREDUCTASE
Ref.: X-RAY STRUCTURE OF 4,4'-DIHYDROXYBENZOPHENONE MIMIC STEROL SUBSTRATE IN THE ACTIVE SITE OF STEROL 14ALPHA-DEMETHYLASE (CYP51) J.BIOL.CHEM. V. 283 15152 2008
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
DBE A:1446;
A:1447;
A:1448;
A:1449;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
Kd = 29.5 uM
214.217 C13 H10 O3 c1cc(...
HEM A:1450;
Part of Protein;
none;
submit data
616.487 C34 H32 Fe N4 O4 Cc1c2...
SO4 A:1452;
A:1453;
A:1454;
A:1455;
A:1456;
A:1457;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
submit data
96.063 O4 S [O-]S...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2CI0 1.53 Å EC: 1.14.13.70 HIGH THROUGHPUT SCREENING AND X-RAY CRYSTALLOGRAPHY ASSISTED EVALUATION OF SMALL MOLECULE SCAFFOLDS FOR CYP51 I NHIBITORS MYCOBACTERIUM TUBERCULOSIS HEME HEME LIPID SYNTHESIS METAL-BINDING MONOOXYGENASE NADP OXIDOREDUCTASE PROTEIN-INHIBITOR COMPLEX STEROID BIOSYNTHESIS STEROL BIOSYNTHESIS
Ref.: SMALL MOLECULE SCAFFOLDS FOR CYP51 INHIBITORS IDENTIFIED BY HIGH THROUGHPUT SCREENING AND DEFINED BY X-RAY CRYSTALLOGRAPHY ANTIMICROB.AGENTS CHEMOTHER. V. 51 3915 2007
Members (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 7 families.
1 2VKU Kd = 29.5 uM DBE C13 H10 O3 c1cc(ccc1C....
2 1X8V Kd = 100 uM ESL C18 H24 O3 C[C@]12CC[....
3 2W0A - CII C17 H25 N3 O2 CC(C)[C@@H....
4 2W09 Kd = 35.4 uM CM9 C18 H27 N3 O2 S CC1CCC(CC1....
5 2W0B Kd = 58.3 uM CMW C16 H19 N3 O4 S Cc1ccc(cc1....
6 2CIB Kd = 7.2 uM CM6 C19 H15 N5 O3 S2 c1ccc(cc1)....
7 2CI0 Kd = 5 uM 1CM C15 H16 N2 O CC[C@H](c1....
8 1E9X - PIM C9 H8 N2 c1ccc(cc1)....
70% Homology Family (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 2VKU Kd = 29.5 uM DBE C13 H10 O3 c1cc(ccc1C....
2 1X8V Kd = 100 uM ESL C18 H24 O3 C[C@]12CC[....
3 2W0A - CII C17 H25 N3 O2 CC(C)[C@@H....
4 2W09 Kd = 35.4 uM CM9 C18 H27 N3 O2 S CC1CCC(CC1....
5 2W0B Kd = 58.3 uM CMW C16 H19 N3 O4 S Cc1ccc(cc1....
6 2CIB Kd = 7.2 uM CM6 C19 H15 N5 O3 S2 c1ccc(cc1)....
7 2CI0 Kd = 5 uM 1CM C15 H16 N2 O CC[C@H](c1....
8 1E9X - PIM C9 H8 N2 c1ccc(cc1)....
50% Homology Family (37)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 4UVR - J5Y C34 H32 Cl F N6 O2 Cc1ccc(cc1....
2 2WUZ - TPF C13 H12 F2 N6 O c1cc(c(cc1....
3 4C0C Kd < 10 nM WVH C33 H29 F3 N6 O2 c1ccc2c(c1....
4 4COH Kd ~ 10 nM T9H C31 H29 F N6 O4 S2 c1ccc2c(c1....
5 4C28 - TW5 C33 H30 Cl F N6 O2 c1ccc2c(c1....
6 2WX2 - TPF C13 H12 F2 N6 O c1cc(c(cc1....
7 4UQH Kd = 240 nM 25S C33 H29 F3 N6 O2 c1ccc2c(c1....
8 4C27 - 26N C34 H30 F4 N6 O2 c1ccc2c(c1....
9 4ZE2 Kd = 0.13 uM 1YN C35 H38 Cl2 N8 O4 CC[C@@H](C....
10 5HS1 Kd = 0.082 uM VOR C16 H14 F3 N5 O C[C@@H](c1....
11 4WMZ Kd = 0.074 uM TPF C13 H12 F2 N6 O c1cc(c(cc1....
12 5EAG - 5LU C15 H16 Cl3 N3 O2 CCCN(CCOc1....
13 4ZE1 Kd = 0.15 uM X2N C37 H42 F2 N8 O4 CC[C@@H]([....
14 5EAD - 5L9 C14 H15 Cl2 N3 O c1ccc(c(c1....
15 5EQB - 1YN C35 H38 Cl2 N8 O4 CC[C@@H](C....
16 4LXJ - LAN C30 H50 O C[C@H](CCC....
17 4ZDZ Kd = 0.13 uM TPF C13 H12 F2 N6 O c1cc(c(cc1....
18 4ZE3 Kd = 0.11 uM TPF C13 H12 F2 N6 O c1cc(c(cc1....
19 5EAC - TBQ C16 H22 Cl N3 O CC(C)(C)[C....
20 4ZE0 Kd = 0.03 uM VOR C16 H14 F3 N5 O C[C@@H](c1....
21 4ZDY Kd = 0.13 uM 1YN C35 H38 Cl2 N8 O4 CC[C@@H](C....
22 6AYB - KKK C26 H28 Cl2 N4 O4 CC(=O)N1CC....
23 6AY6 - VOR C16 H14 F3 N5 O C[C@@H](c1....
24 5TZ1 Kd = 20.7 nM VT1 C23 H16 F7 N5 O2 c1cc(ccc1c....
25 2VKU Kd = 29.5 uM DBE C13 H10 O3 c1cc(ccc1C....
26 1X8V Kd = 100 uM ESL C18 H24 O3 C[C@]12CC[....
27 2W0A - CII C17 H25 N3 O2 CC(C)[C@@H....
28 2W09 Kd = 35.4 uM CM9 C18 H27 N3 O2 S CC1CCC(CC1....
29 2W0B Kd = 58.3 uM CMW C16 H19 N3 O4 S Cc1ccc(cc1....
30 2CIB Kd = 7.2 uM CM6 C19 H15 N5 O3 S2 c1ccc(cc1)....
31 2CI0 Kd = 5 uM 1CM C15 H16 N2 O CC[C@H](c1....
32 1E9X - PIM C9 H8 N2 c1ccc(cc1)....
33 6CR2 Kd = 20 nM LFV C28 H19 Cl2 F4 N5 O3 c1cc(ccc1c....
34 3TIK - JKF C28 H22 Cl F2 N3 O2 Cn1cncc1[C....
35 4UHI Kd = 103 nM VFV C32 H23 F2 N5 O2 c1ccc(cc1)....
36 4UHL Kd = 103 nM VFV C32 H23 F2 N5 O2 c1ccc(cc1)....
37 6UEZ - LAN C30 H50 O C[C@H](CCC....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: DBE; Similar ligands found: 6
No: Ligand ECFP6 Tc MDL keys Tc
1 DBE 1 1
2 PHB 0.555556 0.833333
3 AC6 0.535714 0.722222
4 4EU 0.5 0.772727
5 0D1 0.433333 0.625
6 HQE 0.409091 0.764706
Similar Ligands (3D)
Ligand no: 1; Ligand: DBE; Similar ligands found: 470
No: Ligand Similarity coefficient
1 S46 0.9686
2 22F 0.9641
3 27M 0.9613
4 2OH 0.9597
5 A8K 0.9588
6 H48 0.9567
7 CUQ 0.9544
8 CW6 0.9489
9 0OY 0.9485
10 6JD 0.9479
11 TPM 0.9451
12 DCN 0.9445
13 BZQ 0.9442
14 XI7 0.9427
15 M2E 0.9404
16 4FP 0.9390
17 HH6 0.9389
18 FCW 0.9386
19 SOJ 0.9370
20 8OE 0.9370
21 S0F 0.9369
22 8OB 0.9358
23 CUH 0.9347
24 PFT 0.9347
25 CUT 0.9345
26 ERZ 0.9343
27 4MP 0.9340
28 0ON 0.9328
29 11X 0.9323
30 272 0.9320
31 BGK 0.9320
32 OJD 0.9308
33 68B 0.9306
34 1OH 0.9302
35 7ZO 0.9300
36 4NR 0.9297
37 BVS 0.9296
38 EQW 0.9293
39 SFY 0.9284
40 WCU 0.9282
41 C6Z 0.9278
42 HX8 0.9272
43 TCL 0.9252
44 LIG 0.9249
45 1HP 0.9249
46 A7Q 0.9241
47 Q0K 0.9236
48 1AJ 0.9227
49 0UL 0.9223
50 IQW 0.9219
51 3VW 0.9218
52 2JX 0.9217
53 S1D 0.9217
54 SJR 0.9216
55 47V 0.9211
56 Q8D 0.9209
57 JSX 0.9201
58 VBC 0.9200
59 DP4 0.9196
60 D1Y 0.9183
61 0DF 0.9181
62 L1T 0.9181
63 K48 0.9178
64 Q8G 0.9177
65 9ME 0.9177
66 0OM 0.9175
67 1HR 0.9174
68 8CC 0.9174
69 3W1 0.9172
70 BZM 0.9171
71 6WS 0.9167
72 AX4 0.9164
73 II4 0.9163
74 D25 0.9162
75 PZX 0.9161
76 BSA 0.9156
77 PIQ 0.9149
78 FB4 0.9149
79 A9B 0.9144
80 MKN 0.9144
81 KYN 0.9143
82 GVQ 0.9135
83 4AU 0.9134
84 6C5 0.9134
85 LVP 0.9130
86 6C9 0.9123
87 MJW 0.9118
88 1FE 0.9118
89 N2Y 0.9118
90 TQL 0.9115
91 27K 0.9114
92 EV2 0.9109
93 TCC 0.9106
94 5R8 0.9106
95 PV1 0.9106
96 0OL 0.9106
97 JF5 0.9103
98 U4J 0.9103
99 848 0.9102
100 GJG 0.9101
101 NK5 0.9099
102 H3W 0.9099
103 9JH 0.9098
104 08D 0.9097
105 KP2 0.9092
106 D1G 0.9090
107 7EH 0.9089
108 0K7 0.9089
109 FPL 0.9081
110 WDW 0.9077
111 LFQ 0.9076
112 SVG 0.9074
113 5WK 0.9074
114 5B2 0.9074
115 1SF 0.9073
116 SNJ 0.9073
117 NAL 0.9073
118 AJ1 0.9071
119 7VF 0.9063
120 LR2 0.9063
121 3IP 0.9062
122 MJ5 0.9061
123 IPJ 0.9060
124 5FL 0.9060
125 9JT 0.9059
126 YTZ 0.9058
127 R7T 0.9057
128 FT6 0.9054
129 BXZ 0.9053
130 DDC 0.9051
131 LJ4 0.9051
132 C4E 0.9050
133 YE6 0.9048
134 3KJ 0.9047
135 0QR 0.9043
136 JFS 0.9043
137 5NR 0.9042
138 7G2 0.9042
139 LL2 0.9041
140 RSV 0.9039
141 2PK 0.9038
142 G8V 0.9027
143 FT3 0.9026
144 MQS 0.9021
145 FT1 0.9020
146 CBE 0.9017
147 DA2 0.9015
148 E9P 0.9015
149 2J5 0.9014
150 DFL 0.9014
151 DTR 0.9014
152 MEX 0.9010
153 5F8 0.9009
154 2P3 0.9008
155 2L1 0.9008
156 FT2 0.9007
157 0LO 0.9007
158 5TO 0.9007
159 YUG 0.9005
160 5C1 0.9003
161 CH8 0.9003
162 QME 0.9000
163 FZ3 0.8996
164 0QV 0.8994
165 C82 0.8990
166 90G 0.8988
167 96Z 0.8988
168 5AD 0.8987
169 6FG 0.8987
170 LVY 0.8984
171 2QV 0.8983
172 DFV 0.8982
173 LJ5 0.8977
174 H7S 0.8977
175 108 0.8976
176 5H6 0.8973
177 LL1 0.8971
178 P7V 0.8970
179 TRP 0.8969
180 CX5 0.8968
181 WVV 0.8968
182 AJ4 0.8966
183 JGY 0.8966
184 AVA 0.8965
185 KLE 0.8962
186 QTV 0.8961
187 AUV 0.8959
188 KPV 0.8953
189 6C8 0.8952
190 QTJ 0.8951
191 YIE 0.8949
192 6DQ 0.8947
193 2QU 0.8947
194 OUL 0.8945
195 XDL XYP 0.8943
196 RV1 0.8942
197 LVB 0.8942
198 1FL 0.8940
199 9AG 0.8940
200 KW7 0.8939
201 27N 0.8938
202 3QO 0.8938
203 28A 0.8933
204 PUE 0.8932
205 JOT 0.8931
206 36M 0.8931
207 3SU 0.8926
208 IQ5 0.8925
209 C0W 0.8925
210 7L4 0.8925
211 5E5 0.8921
212 4L2 0.8921
213 5VU 0.8920
214 PV2 0.8920
215 Q4G 0.8919
216 NWD 0.8918
217 CC5 0.8917
218 IQQ 0.8915
219 1XS 0.8914
220 A18 0.8914
221 F91 0.8913
222 9VQ 0.8910
223 L5D 0.8910
224 EMU 0.8907
225 EUH 0.8904
226 XYP XDN 0.8904
227 S8P 0.8903
228 7VY 0.8903
229 XDN XYP 0.8903
230 20D 0.8903
231 6HO 0.8902
232 K7H 0.8901
233 3IL 0.8899
234 AZY 0.8893
235 5F5 0.8891
236 HXY 0.8889
237 0XR 0.8889
238 P93 0.8887
239 FHV 0.8886
240 G14 0.8886
241 OA1 0.8882
242 0X2 0.8881
243 NIF 0.8879
244 RDV 0.8874
245 GNW 0.8873
246 9MK 0.8873
247 MQR 0.8871
248 EXG 0.8871
249 XYP XYP 0.8870
250 QTD 0.8870
251 5PV 0.8869
252 TI7 0.8867
253 5R9 0.8866
254 AP6 0.8864
255 6C4 0.8862
256 40N 0.8862
257 JMG 0.8862
258 D4G 0.8862
259 PRL 0.8862
260 3CA 0.8861
261 AVX 0.8861
262 XDI 0.8859
263 VJP 0.8859
264 NPX 0.8857
265 RK4 0.8855
266 KUP 0.8853
267 0OK 0.8853
268 A73 0.8852
269 1ER 0.8852
270 5ZM 0.8851
271 TYP 0.8851
272 28B 0.8850
273 BSU 0.8850
274 9UL 0.8849
275 KF5 0.8849
276 50Q 0.8847
277 A5H 0.8846
278 2UD 0.8844
279 HLP 0.8841
280 R9G 0.8840
281 B5A 0.8838
282 FZ0 0.8834
283 TCT 0.8834
284 AX5 0.8834
285 KWV 0.8832
286 CHV 0.8832
287 657 0.8826
288 P2L 0.8823
289 RF2 0.8822
290 KMY 0.8821
291 VIB 0.8820
292 TLT 0.8817
293 MW5 0.8816
294 EST 0.8815
295 54F 0.8813
296 LZ5 0.8813
297 RQD 0.8812
298 BBY 0.8811
299 M01 0.8810
300 A08 0.8810
301 D64 0.8809
302 AJG 0.8808
303 XDH 0.8807
304 PQM 0.8807
305 4Z9 0.8805
306 Q92 0.8804
307 JVD 0.8804
308 XYS XYS 0.8804
309 A6H 0.8802
310 X6P 0.8802
311 51Y 0.8798
312 9RK 0.8796
313 FCD 0.8795
314 TVC 0.8794
315 4KJ 0.8794
316 6ZX 0.8792
317 GNR 0.8791
318 HA6 0.8791
319 OLU 0.8791
320 TVZ 0.8791
321 ZTW 0.8791
322 6MW 0.8790
323 JE7 0.8789
324 Q9P 0.8788
325 N9J 0.8787
326 PYU 0.8784
327 FMQ 0.8784
328 9XZ 0.8782
329 0QA 0.8782
330 54E 0.8782
331 M5E 0.8781
332 ENO 0.8780
333 5O6 0.8777
334 S45 0.8775
335 VM1 0.8773
336 3CX 0.8770
337 PV4 0.8769
338 JOB 0.8769
339 JA3 0.8768
340 ZZA 0.8767
341 CWE 0.8766
342 RVE 0.8766
343 EAT 0.8765
344 D2G 0.8764
345 69K 0.8764
346 CU8 0.8762
347 A05 0.8760
348 2GQ 0.8759
349 BQ2 0.8758
350 NIY 0.8755
351 HBI 0.8754
352 HAR 0.8753
353 22L 0.8750
354 3JC 0.8750
355 0OP 0.8750
356 4WF 0.8749
357 SNB 0.8748
358 1V3 0.8747
359 MIL 0.8747
360 9FG 0.8743
361 PZ8 0.8740
362 ISC 0.8739
363 RE4 0.8739
364 6JO 0.8737
365 CX4 0.8737
366 YIP 0.8737
367 FHI 0.8736
368 W1G 0.8735
369 8D6 0.8735
370 TCR 0.8732
371 XIF XYP 0.8731
372 XYP XIF 0.8731
373 J47 0.8731
374 RPN 0.8730
375 DBS 0.8729
376 6JM 0.8724
377 6DE 0.8723
378 4RV 0.8723
379 7G1 0.8723
380 AUE 0.8722
381 ODK 0.8721
382 EF2 0.8720
383 FQY 0.8718
384 15Q 0.8717
385 4FF 0.8715
386 LZJ 0.8715
387 QRN 0.8714
388 SQV 0.8713
389 XYS XYP 0.8712
390 N1E 0.8711
391 TCW 0.8710
392 1KN 0.8708
393 F4U 0.8707
394 6SY 0.8703
395 3C5 0.8702
396 C4F 0.8701
397 AUG 0.8699
398 57D 0.8696
399 0QX 0.8695
400 78U 0.8691
401 9W7 0.8690
402 5DE 0.8683
403 EYY 0.8682
404 NFZ 0.8682
405 5P3 0.8681
406 H35 0.8680
407 9FH 0.8679
408 7EL 0.8677
409 TOH 0.8677
410 WL3 0.8676
411 YE7 0.8675
412 F63 0.8674
413 J84 0.8674
414 NAR 0.8671
415 7FU 0.8668
416 EYV 0.8667
417 9HK 0.8665
418 FWD 0.8664
419 SYE 0.8660
420 7PS 0.8660
421 60L 0.8657
422 IXG 0.8655
423 J3Z 0.8654
424 A98 0.8653
425 DUR 0.8649
426 URI 0.8645
427 8UY 0.8641
428 HSA 0.8639
429 LZ4 0.8634
430 EV3 0.8632
431 38B 0.8631
432 JPB 0.8631
433 28E 0.8629
434 P1J 0.8628
435 B4L 0.8624
436 X29 0.8622
437 CUE 0.8619
438 KMP 0.8619
439 JO5 0.8619
440 42R 0.8616
441 92G 0.8615
442 613 0.8614
443 43F 0.8610
444 U13 0.8609
445 IOP 0.8602
446 FC2 0.8597
447 Y70 0.8595
448 4JK 0.8594
449 BP7 0.8590
450 WA1 0.8590
451 JD7 0.8589
452 5WN 0.8583
453 6QT 0.8581
454 12R 0.8576
455 Y3L 0.8573
456 AX6 0.8570
457 D2S 0.8563
458 PV8 0.8554
459 BC3 0.8549
460 39Z 0.8548
461 7O4 0.8546
462 HO6 0.8544
463 TYR 0.8542
464 THM 0.8530
465 DHC 0.8527
466 2WU 0.8523
467 4KN 0.8522
468 0QW 0.8518
469 6FB 0.8518
470 5TZ 0.8515
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2CI0; Ligand: 1CM; 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: 2ci0.bio1) has 22 residues
No: Leader PDB Ligand Sequence Similarity
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