Receptor
PDB id Resolution Class Description Source Keywords
6U3K 1.8 Å NON-ENZYME: OTHER THE CRYSTAL STRUCTURE OF 4-(PYRIDIN-2-YL)BENZOATE-BOUND CYP1 RHODOPSEUDOMONAS PALUSTRIS (STRAIN HAAORGANISM_TAXID: 316058 CYTOCHROME P450 4-PYRIDIN-2-YLBENZOIC ACID OXIDOREDUCTASE
Ref.: BIOPHYSICAL TECHNIQUES FOR DISTINGUISHING LIGAND BI MODES IN CYTOCHROME P450 MONOOXYGENASES. BIOCHEMISTRY V. 59 1038 2020
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
HEM A:501;
 Part of Protein;
 none;
 submit data
616.487 C34 H32 Fe N4 O4 Cc1c2...
CL A:502;
 Invalid;
 none;
 submit data
35.453 Cl [Cl-]
PQS A:503;
 Valid;
 none;
 Kd = 1 uM
199.205 C12 H9 N O2 c1ccn...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4DO1 2 Å NON-ENZYME: OTHER THE CRYSTAL STRUCTURES OF 4-METHOXYBENZOATE BOUND CYP199A4 RHODOPSEUDOMONAS PALUSTRIS CYTOCHROME P450 SECONDARY METABOLITES BIOSYNTHESIS TRANSPOCATABOLISM OXIDOREDUCTASE
Ref.: THE CRYSTAL STRUCTURES OF 4-METHOXYBENZOATE BOUND C AND CYP199A4: STRUCTURAL CHANGES ON SUBSTRATE BINDI THE IDENTIFICATION OF AN ANION BINDING SITE DALTON TRANS V. 41 8703 2012
Members (11)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1610 families.
1 6PQW Kd = 89 uM OVV C8 H8 O2 Cc1cccc(c1....
2 4DO1 Kd = 0.28 uM ANN C8 H8 O3 COc1ccc(cc....
3 6U30 Kd = 2.3 uM PQM C12 H9 N O2 c1cc(cnc1)....
4 6PQD Kd = 33 uM OVP C8 H8 O2 S CSc1cccc(c....
5 6PQ6 Kd = 69 uM OVM C8 H8 O3 COc1cccc(c....
6 6U3K Kd = 1 uM PQS C12 H9 N O2 c1ccnc(c1)....
7 6PQS Kd = 0.66 uM 4MA C8 H8 O2 Cc1ccc(cc1....
8 6PRR Kd = 31 uM OW4 C8 H9 N O2 CNc1cccc(c....
9 4EGN Kd = 29.5 uM TWO C9 H10 O4 COc1ccc(cc....
10 4EGO Kd = 44.4 uM 1F1 C9 H7 N O2 c1cc(cc2c1....
11 6PRS Kd = 82 uM OW7 C9 H10 O3 CCOc1cccc(....
70% Homology Family (12)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1331 families.
1 6PQW Kd = 89 uM OVV C8 H8 O2 Cc1cccc(c1....
2 4DO1 Kd = 0.28 uM ANN C8 H8 O3 COc1ccc(cc....
3 6U30 Kd = 2.3 uM PQM C12 H9 N O2 c1cc(cnc1)....
4 6PQD Kd = 33 uM OVP C8 H8 O2 S CSc1cccc(c....
5 6PQ6 Kd = 69 uM OVM C8 H8 O3 COc1cccc(c....
6 6U3K Kd = 1 uM PQS C12 H9 N O2 c1ccnc(c1)....
7 6PQS Kd = 0.66 uM 4MA C8 H8 O2 Cc1ccc(cc1....
8 6PRR Kd = 31 uM OW4 C8 H9 N O2 CNc1cccc(c....
9 4EGN Kd = 29.5 uM TWO C9 H10 O4 COc1ccc(cc....
10 4EGO Kd = 44.4 uM 1F1 C9 H7 N O2 c1cc(cc2c1....
11 6PRS Kd = 82 uM OW7 C9 H10 O3 CCOc1cccc(....
12 4DNJ - ANN C8 H8 O3 COc1ccc(cc....
50% Homology Family (12)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1144 families.
1 6PQW Kd = 89 uM OVV C8 H8 O2 Cc1cccc(c1....
2 4DO1 Kd = 0.28 uM ANN C8 H8 O3 COc1ccc(cc....
3 6U30 Kd = 2.3 uM PQM C12 H9 N O2 c1cc(cnc1)....
4 6PQD Kd = 33 uM OVP C8 H8 O2 S CSc1cccc(c....
5 6PQ6 Kd = 69 uM OVM C8 H8 O3 COc1cccc(c....
6 6U3K Kd = 1 uM PQS C12 H9 N O2 c1ccnc(c1)....
7 6PQS Kd = 0.66 uM 4MA C8 H8 O2 Cc1ccc(cc1....
8 6PRR Kd = 31 uM OW4 C8 H9 N O2 CNc1cccc(c....
9 4EGN Kd = 29.5 uM TWO C9 H10 O4 COc1ccc(cc....
10 4EGO Kd = 44.4 uM 1F1 C9 H7 N O2 c1cc(cc2c1....
11 6PRS Kd = 82 uM OW7 C9 H10 O3 CCOc1cccc(....
12 4DNJ - ANN C8 H8 O3 COc1ccc(cc....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: PQS; Similar ligands found: 5
No: Ligand ECFP6 Tc MDL keys Tc
1 PQS 1 1
2 AVA 0.553191 1
3 6P3 0.458333 0.95
4 PQM 0.428571 0.947368
5 6PC 0.404762 0.8
Similar Ligands (3D)
Ligand no: 1; Ligand: PQS; Similar ligands found: 431
No: Ligand Similarity coefficient
1 VC3 0.9867
2 4FC 0.9767
3 LR8 0.9739
4 TID 0.9710
5 14N 0.9670
6 FYR 0.9664
7 QME 0.9634
8 613 0.9621
9 SWX 0.9619
10 3VS 0.9618
11 FZM 0.9589
12 6SD 0.9572
13 S0D 0.9572
14 72D 0.9565
15 JAH 0.9561
16 F4K 0.9559
17 8D6 0.9555
18 54E 0.9539
19 A5Q 0.9536
20 XCG 0.9521
21 KLS 0.9515
22 JMG 0.9512
23 9FH 0.9509
24 KLE 0.9508
25 80G 0.9478
26 26C 0.9468
27 72E 0.9459
28 G14 0.9452
29 7EH 0.9450
30 RA7 0.9448
31 ODK 0.9402
32 WA1 0.9401
33 8V8 0.9399
34 TMG 0.9393
35 0UL 0.9392
36 RKN 0.9389
37 0OK 0.9387
38 5TT 0.9379
39 A4N 0.9374
40 0NX 0.9365
41 OLU 0.9359
42 LOT 0.9354
43 2QC 0.9348
44 4CN 0.9337
45 BX4 0.9333
46 C53 0.9324
47 WCU 0.9314
48 833 0.9311
49 BC5 0.9308
50 AWE 0.9303
51 FCW 0.9298
52 KW7 0.9280
53 CPZ 0.9277
54 ZZA 0.9276
55 GJG 0.9274
56 3VQ 0.9266
57 397 0.9256
58 H75 0.9249
59 JA5 0.9249
60 JCZ 0.9249
61 4AF 0.9246
62 363 0.9245
63 RSV 0.9237
64 K3D 0.9233
65 ZRK 0.9229
66 A4T 0.9228
67 68B 0.9226
68 X48 0.9220
69 EES 0.9219
70 0ON 0.9214
71 F02 0.9204
72 M4N 0.9197
73 P4T 0.9196
74 6FB 0.9196
75 MR6 0.9192
76 OQC 0.9188
77 FLP 0.9188
78 50C 0.9185
79 L15 0.9184
80 92G 0.9174
81 FMQ 0.9172
82 4HB 0.9168
83 FBC 0.9162
84 6H2 0.9159
85 NY4 0.9157
86 5H6 0.9145
87 QIV 0.9144
88 1A5 0.9136
89 SNV 0.9136
90 9JT 0.9135
91 J1K 0.9134
92 9NB 0.9133
93 ZTW 0.9126
94 PTB 0.9125
95 5OR 0.9119
96 D9Z 0.9117
97 0SY 0.9115
98 AU8 0.9115
99 F18 0.9114
100 7N8 0.9111
101 D25 0.9104
102 5TU 0.9102
103 36Y 0.9101
104 1KN 0.9099
105 1EB 0.9097
106 MSR 0.9097
107 0NJ 0.9096
108 L2K 0.9094
109 A18 0.9094
110 1Z6 0.9092
111 L1T 0.9091
112 BP7 0.9090
113 A5E 0.9081
114 JBZ 0.9077
115 0OO 0.9074
116 0DF 0.9074
117 A51 0.9071
118 1Q1 0.9070
119 2PK 0.9070
120 5E5 0.9069
121 KF5 0.9068
122 MKN 0.9067
123 XYP XIF 0.9066
124 XIF XYP 0.9066
125 EAT 0.9066
126 FHV 0.9065
127 G2V 0.9063
128 4I8 0.9063
129 HNH 0.9062
130 EF2 0.9061
131 ERZ 0.9059
132 C4E 0.9058
133 6EL 0.9057
134 XDL XYP 0.9053
135 NDD 0.9053
136 PNP 0.9049
137 AVX 0.9043
138 GVY 0.9041
139 E3X 0.9040
140 BFL 0.9039
141 YE6 0.9035
142 CBE 0.9032
143 6WR 0.9029
144 4NP 0.9025
145 7EL 0.9024
146 Y0V 0.9023
147 6DQ 0.9020
148 SOJ 0.9019
149 7L4 0.9016
150 I3E 0.9014
151 789 0.9014
152 90M 0.9014
153 NK5 0.9014
154 VJJ 0.9013
155 NFZ 0.9012
156 P81 0.9002
157 4CF 0.9001
158 LZ5 0.9000
159 7G0 0.8998
160 PH3 0.8985
161 Y3L 0.8973
162 D26 0.8969
163 H4B 0.8969
164 0FR 0.8964
165 A7H 0.8964
166 XIL 0.8963
167 XYP XDN 0.8961
168 7O4 0.8957
169 A7K 0.8952
170 DTY 0.8952
171 7FZ 0.8948
172 TJM 0.8947
173 P2L 0.8945
174 5B2 0.8944
175 109 0.8942
176 6J5 0.8939
177 3CX 0.8937
178 ENO 0.8937
179 AP6 0.8936
180 3W6 0.8935
181 4MB 0.8934
182 J84 0.8931
183 RYV 0.8930
184 MJW 0.8929
185 F40 0.8928
186 492 0.8927
187 TYR 0.8921
188 92O 0.8921
189 PIQ 0.8916
190 2P3 0.8915
191 CC5 0.8915
192 2D2 0.8914
193 KTJ 0.8911
194 4AB 0.8911
195 OSP 0.8908
196 5AD 0.8901
197 TPM 0.8899
198 K80 0.8897
199 1ZC 0.8896
200 AJG 0.8896
201 1XS 0.8894
202 856 0.8894
203 P4L 0.8893
204 4FF 0.8893
205 WLH 0.8891
206 MZR 0.8891
207 HNT 0.8889
208 EI1 0.8889
209 GB5 0.8889
210 XYP XYP 0.8889
211 B1J 0.8888
212 KMY 0.8886
213 HL6 0.8882
214 S7V 0.8881
215 9FG 0.8880
216 BHS 0.8880
217 HNL 0.8880
218 TZF 0.8879
219 TYC 0.8877
220 LJ4 0.8875
221 4AU 0.8875
222 2L1 0.8871
223 657 0.8871
224 H2B 0.8870
225 OA4 0.8870
226 ZSP 0.8868
227 KP2 0.8868
228 EV2 0.8866
229 LJ3 0.8865
230 47V 0.8864
231 A9K 0.8860
232 KYN 0.8857
233 SJK 0.8856
234 4NS 0.8855
235 47X 0.8854
236 X0U 0.8851
237 QBP 0.8851
238 HBI 0.8851
239 121 0.8849
240 3XR 0.8847
241 XYS XYP 0.8844
242 8CC 0.8842
243 3W3 0.8840
244 C1M 0.8839
245 HWD 0.8837
246 6KT 0.8835
247 AES 0.8831
248 0K7 0.8831
249 NKI 0.8830
250 ZRL 0.8830
251 BSU 0.8824
252 SZ5 0.8823
253 LR2 0.8823
254 NQ7 0.8822
255 SNO 0.8822
256 BBY 0.8821
257 S7D 0.8817
258 S0A 0.8809
259 HNK 0.8808
260 J2P 0.8807
261 MI2 0.8805
262 72G 0.8804
263 4BX 0.8804
264 FY8 0.8803
265 1HP 0.8798
266 5GV 0.8796
267 5S9 0.8795
268 HL4 0.8795
269 0F3 0.8793
270 ZEC 0.8793
271 9CE 0.8790
272 JFS 0.8788
273 FF2 0.8787
274 NAG 0.8786
275 A4Q 0.8773
276 FCD 0.8770
277 RKV 0.8770
278 LVY 0.8768
279 801 0.8765
280 C2M 0.8765
281 4MP 0.8764
282 120 0.8762
283 AOY 0.8761
284 25F 0.8761
285 HX4 0.8760
286 GEN 0.8759
287 C82 0.8757
288 G1L 0.8756
289 K0G 0.8755
290 20D 0.8751
291 AJ4 0.8749
292 W23 0.8749
293 4FP 0.8745
294 N1E 0.8744
295 WV7 0.8743
296 A73 0.8742
297 OA1 0.8741
298 E6Q 0.8740
299 1V1 0.8740
300 U4J 0.8737
301 83D 0.8735
302 EZL 0.8734
303 BVA 0.8733
304 M83 0.8733
305 N9M 0.8731
306 CT0 0.8731
307 XYS XYS 0.8729
308 CU8 0.8727
309 F4U 0.8726
310 K4V 0.8725
311 RDV 0.8724
312 5VU 0.8723
313 37E 0.8722
314 8UY 0.8720
315 51Y 0.8718
316 7FU 0.8718
317 124 0.8717
318 5SJ 0.8716
319 27K 0.8716
320 3W8 0.8715
321 16Z 0.8713
322 1Q4 0.8713
323 4NR 0.8711
324 122 0.8711
325 BMZ 0.8711
326 CR4 0.8711
327 TEF 0.8709
328 LL1 0.8708
329 28A 0.8702
330 RNO 0.8702
331 P7V 0.8701
332 JOB 0.8695
333 U13 0.8695
334 LVD 0.8694
335 4CM 0.8693
336 DXK 0.8692
337 YIP 0.8689
338 LPA 0.8685
339 1V4 0.8683
340 ZYX 0.8682
341 QTD 0.8681
342 2JX 0.8680
343 2O8 0.8680
344 IQW 0.8679
345 ADN 0.8678
346 EQW 0.8677
347 HDI 0.8676
348 3JC 0.8676
349 SQ7 0.8674
350 LR5 0.8669
351 SQ4 0.8669
352 FTV 0.8669
353 42R 0.8667
354 TVZ 0.8666
355 A6W 0.8666
356 S0E 0.8663
357 N4E 0.8662
358 CP6 0.8660
359 K82 0.8658
360 9H2 0.8657
361 BIH 0.8656
362 AJ1 0.8655
363 MPK 0.8654
364 EUE 0.8653
365 3AE 0.8653
366 BRH 0.8650
367 NGA 0.8650
368 GT4 0.8650
369 JPQ 0.8650
370 OOG 0.8648
371 3GX 0.8647
372 5NN 0.8646
373 4NZ 0.8645
374 6BK 0.8641
375 MMS 0.8641
376 DAH 0.8641
377 5O6 0.8639
378 TR4 0.8637
379 BVS 0.8636
380 NPS 0.8635
381 NE2 0.8632
382 DHC 0.8631
383 Y70 0.8628
384 205 0.8627
385 549 0.8623
386 RYY 0.8623
387 I2E 0.8622
388 3UG 0.8619
389 SYD 0.8614
390 FBF 0.8613
391 3DE 0.8608
392 1PS 0.8605
393 M28 0.8604
394 57D 0.8604
395 L1O 0.8603
396 428 0.8603
397 FWD 0.8599
398 NYJ 0.8598
399 BIO 0.8597
400 56D 0.8593
401 IBP 0.8592
402 AM4 0.8588
403 5F1 0.8581
404 2OX 0.8581
405 W8L 0.8578
406 TGW 0.8578
407 5I5 0.8572
408 TOH 0.8571
409 BPY 0.8571
410 5CD 0.8567
411 XI7 0.8564
412 15Q 0.8554
413 9KZ 0.8554
414 AOT 0.8553
415 FPL 0.8546
416 K48 0.8546
417 CDJ 0.8546
418 TRP 0.8545
419 CX6 0.8543
420 H2W 0.8541
421 3D1 0.8540
422 BMC 0.8540
423 22L 0.8537
424 6MD 0.8537
425 S0G 0.8533
426 3K1 0.8528
427 5N5 0.8527
428 MIL 0.8527
429 5CX 0.8520
430 VIB 0.8518
431 A26 0.8516
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4DO1; Ligand: ANN; 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: 4do1.bio3) has 12 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 4DO1; Ligand: ANN; 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: 4do1.bio1) has 17 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 4DO1; Ligand: ANN; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 4do1.bio4) has 11 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 4DO1; Ligand: ANN; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 4do1.bio2) has 12 residues
No: Leader PDB Ligand Sequence Similarity
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