Receptor
PDB id Resolution Class Description Source Keywords
6D2O 1.9 Å EC: 4.2.1.1 BETA CARBONIC ANHYDRASE IN COMPLEX WITH 4-METHYLIMIDAZOLE PSEUDOMONAS AERUGINOSA BETA CA CARBONIC ANHYDRASE THIOCYANATE LYASE
Ref.: STRUCTURAL MAPPING OF ANION INHIBITORS TO BETA-CARB ANHYDRASE PSCA3 FROM PSEUDOMONAS AERUGINOSA. CHEMMEDCHEM V. 13 2024 2018
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
4MZ A:302;
 Valid;
 none;
 Ki = 5 uM
82.104 C4 H6 N2 Cc1c[...
ZN A:301;
 Part of Protein;
 none;
 submit data
65.409 Zn [Zn+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
6D2O 1.9 Å EC: 4.2.1.1 BETA CARBONIC ANHYDRASE IN COMPLEX WITH 4-METHYLIMIDAZOLE PSEUDOMONAS AERUGINOSA BETA CA CARBONIC ANHYDRASE THIOCYANATE LYASE
Ref.: STRUCTURAL MAPPING OF ANION INHIBITORS TO BETA-CARB ANHYDRASE PSCA3 FROM PSEUDOMONAS AERUGINOSA. CHEMMEDCHEM V. 13 2024 2018
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 19 families.
1 6D2O Ki = 5 uM 4MZ C4 H6 N2 Cc1c[nH]cn....
2 6D2N Ki = 10 uM FUS H4 N2 O2 S NS(=O)(=O)....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 14 families.
1 6D2O Ki = 5 uM 4MZ C4 H6 N2 Cc1c[nH]cn....
2 6D2N Ki = 10 uM FUS H4 N2 O2 S NS(=O)(=O)....
50% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 6D2O Ki = 5 uM 4MZ C4 H6 N2 Cc1c[nH]cn....
2 6D2N Ki = 10 uM FUS H4 N2 O2 S NS(=O)(=O)....
3 3UCJ Ki = 1 uM AZM C4 H6 N4 O3 S2 CC(=O)Nc1n....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: 4MZ; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 4MZ 1 1
2 ES3 0.416667 0.681818
Similar Ligands (3D)
Ligand no: 1; Ligand: 4MZ; Similar ligands found: 375
No: Ligand Similarity coefficient
1 MZY 1.0000
2 PYZ 1.0000
3 BYZ 1.0000
4 3TR 1.0000
5 2AI 1.0000
6 HOW 1.0000
7 JZ6 1.0000
8 1MZ 1.0000
9 5KX 1.0000
10 2MZ 1.0000
11 5MP 1.0000
12 MR3 1.0000
13 GBL 0.9920
14 AMT 0.9915
15 1CB 0.9913
16 3MT 0.9902
17 BAQ 0.9870
18 MZ0 0.9814
19 CYH 0.9766
20 LGA 0.9762
21 3AP 0.9760
22 MBN 0.9760
23 PIH 0.9755
24 4AP 0.9752
25 2AP 0.9751
26 HVK 0.9751
27 IPH 0.9746
28 HHN 0.9734
29 WOT 0.9726
30 NVI 0.9711
31 9PO 0.9710
32 3ZS 0.9707
33 8CL 0.9704
34 ATQ 0.9700
35 HRZ 0.9697
36 GOL 0.9694
37 GXE 0.9675
38 7EX 0.9665
39 HGW 0.9659
40 XIX 0.9644
41 OXL 0.9644
42 AKR 0.9643
43 GLV 0.9636
44 MMZ 0.9633
45 6SP 0.9632
46 GOA 0.9629
47 TTO 0.9624
48 HYN 0.9621
49 OXM 0.9617
50 HAI 0.9614
51 CXL 0.9614
52 PPI 0.9607
53 BVG 0.9600
54 GLY 0.9600
55 NIE 0.9593
56 93B 0.9590
57 PYR 0.9590
58 P1R 0.9581
59 FAH 0.9578
60 NMU 0.9573
61 DMI 0.9572
62 2KT 0.9572
63 A2Q 0.9570
64 NHY 0.9560
65 0PY 0.9554
66 L60 0.9550
67 2IM 0.9549
68 BNZ 0.9545
69 B20 0.9540
70 MGX 0.9537
71 HSL 0.9516
72 R3W 0.9514
73 HVB 0.9510
74 AGU 0.9509
75 PHZ 0.9501
76 F50 0.9498
77 24T 0.9493
78 OXD 0.9489
79 NAK 0.9488
80 TRI 0.9486
81 4AX 0.9483
82 LAC 0.9482
83 HAE 0.9479
84 25T 0.9478
85 PZO 0.9475
86 HUH 0.9470
87 3OH 0.9470
88 IMD 0.9466
89 DGY 0.9462
90 E60 0.9458
91 MMU 0.9453
92 ALA 0.9447
93 CYS 0.9440
94 1DH 0.9437
95 MEU 0.9436
96 HIU 0.9436
97 DAL 0.9433
98 BVC 0.9430
99 HGY 0.9426
100 F3V 0.9415
101 2EZ 0.9410
102 DTI 0.9405
103 CEJ 0.9405
104 MB3 0.9398
105 BAL 0.9396
106 HVQ 0.9396
107 3PY 0.9376
108 PYM 0.9369
109 SAR 0.9353
110 DMG 0.9347
111 2OP 0.9346
112 ATO 0.9345
113 BUA 0.9339
114 BUO 0.9338
115 2A1 0.9338
116 V1L 0.9330
117 DXX 0.9330
118 280 0.9312
119 PXO 0.9304
120 KG7 0.9298
121 1BP 0.9298
122 282 0.9292
123 SER 0.9284
124 ETF 0.9269
125 C5J 0.9265
126 EGD 0.9265
127 2HA 0.9263
128 3GR 0.9262
129 DSN 0.9261
130 BXA 0.9258
131 61G 0.9254
132 5Y9 0.9251
133 4XX 0.9248
134 HBX 0.9245
135 TSZ 0.9239
136 PYF 0.9239
137 SYN 0.9216
138 PY7 0.9216
139 HPY 0.9212
140 PRI 0.9202
141 NBE 0.9202
142 FPI 0.9198
143 ABA 0.9195
144 KSW 0.9194
145 AMC 0.9182
146 ABN 0.9170
147 MLA 0.9166
148 MLI 0.9164
149 RCO 0.9163
150 LG3 0.9160
151 278 0.9155
152 DUC 0.9154
153 NIS 0.9152
154 8GF 0.9149
155 APY 0.9145
156 PCR 0.9143
157 H3M 0.9133
158 HQE 0.9133
159 TMT 0.9133
160 25R 0.9132
161 BVF 0.9131
162 26D 0.9131
163 URA 0.9130
164 MLM 0.9128
165 TMZ 0.9125
166 AOA 0.9125
167 LG4 0.9123
168 CRS 0.9121
169 BMD 0.9120
170 CYT 0.9120
171 CIG 0.9117
172 938 0.9115
173 3ZQ 0.9115
174 DA1 0.9114
175 BRP 0.9106
176 4JU 0.9104
177 LG5 0.9102
178 4JN 0.9092
179 HUI 0.9092
180 PXY 0.9089
181 CHT 0.9085
182 03W 0.9083
183 93Q 0.9082
184 DCY 0.9072
185 HEW 0.9070
186 PLQ 0.9067
187 BML 0.9066
188 1AC 0.9062
189 SMB 0.9060
190 1MR 0.9060
191 M3T 0.9058
192 GXV 0.9056
193 FPN 0.9051
194 9CL 0.9048
195 3CH 0.9047
196 285 0.9047
197 TAN 0.9046
198 BUQ 0.9044
199 PYJ 0.9044
200 A3B 0.9040
201 ALQ 0.9039
202 4CH 0.9036
203 CAQ 0.9036
204 4H2 0.9034
205 1DU 0.9032
206 JZ0 0.9032
207 IOL 0.9029
208 SLP 0.9028
209 CRD 0.9026
210 VAL 0.9026
211 4HS 0.9024
212 P2D 0.9023
213 HGQ 0.9018
214 8LG 0.9017
215 BEW 0.9013
216 CNH 0.9011
217 2MH 0.9011
218 B3R 0.9009
219 40O 0.9006
220 MTG 0.9004
221 XAP 0.9004
222 2CH 0.9003
223 HHQ 0.8999
224 FOA 0.8990
225 TF4 0.8990
226 L89 0.8989
227 1AN 0.8988
228 6X8 0.8985
229 HTS 0.8984
230 PYC 0.8983
231 FP2 0.8981
232 92Z 0.8978
233 JAB 0.8978
234 JBN 0.8976
235 J1Z 0.8976
236 39J 0.8972
237 RP7 0.8972
238 TZC 0.8970
239 OHG 0.8967
240 HBS 0.8966
241 BU4 0.8965
242 NCM 0.8963
243 TCV 0.8962
244 284 0.8962
245 PRO 0.8961
246 2RA 0.8961
247 DBB 0.8956
248 76X 0.8956
249 DE2 0.8951
250 ALF 0.8950
251 B24 0.8950
252 MTD 0.8947
253 2AF 0.8942
254 HBR 0.8932
255 MSF 0.8920
256 FJO 0.8920
257 J3K 0.8918
258 C2N 0.8915
259 ACT 0.8914
260 9A4 0.8909
261 ECE 0.8909
262 HSM 0.8902
263 MAK 0.8898
264 ITU 0.8892
265 2A3 0.8885
266 VSO 0.8878
267 TB0 0.8871
268 HLT 0.8867
269 ACM 0.8865
270 KIV 0.8863
271 3BB 0.8857
272 OXE 0.8848
273 BP9 0.8844
274 MZW 0.8843
275 HSW 0.8843
276 FW5 0.8838
277 BUB 0.8832
278 CP2 0.8830
279 ICC 0.8821
280 YAN 0.8820
281 ETM 0.8819
282 265 0.8817
283 D2P 0.8816
284 THR 0.8812
285 IDH 0.8800
286 BXO 0.8799
287 3CL 0.8798
288 SMV 0.8794
289 TP5 0.8791
290 AXO 0.8789
291 192 0.8777
292 3HL 0.8775
293 9X7 0.8769
294 SEY 0.8766
295 TFB 0.8762
296 HV2 0.8758
297 AAE 0.8755
298 BTL 0.8749
299 BAE 0.8748
300 2PC 0.8746
301 LER 0.8727
302 TAY 0.8723
303 LDU 0.8718
304 3HR 0.8716
305 ALO 0.8714
306 PPF 0.8708
307 XPO 0.8705
308 5AC 0.8698
309 3MC 0.8693
310 2HE 0.8690
311 9YL 0.8690
312 PUT 0.8676
313 OXQ 0.8675
314 GVH 0.8671
315 URF 0.8671
316 TDR 0.8670
317 4HO 0.8667
318 ICP 0.8665
319 WBU 0.8662
320 JZ5 0.8661
321 1MC 0.8661
322 273 0.8660
323 C21 0.8658
324 R8A 0.8652
325 IVA 0.8650
326 XYD 0.8649
327 MBD 0.8647
328 23W 0.8647
329 0R0 0.8646
330 MCT 0.8639
331 4JP 0.8635
332 GAG 0.8633
333 A1U 0.8622
334 BAM 0.8620
335 27Y 0.8619
336 YHO 0.8618
337 BR9 0.8616
338 MWM 0.8608
339 4ZE 0.8604
340 HSE 0.8602
341 IND 0.8602
342 4CL 0.8598
343 5MH 0.8594
344 1XX 0.8591
345 DEN 0.8590
346 1SP 0.8589
347 0R1 0.8589
348 3FA 0.8587
349 MZG 0.8585
350 BZF 0.8582
351 8X3 0.8581
352 4JJ 0.8579
353 JZ3 0.8577
354 PZA 0.8576
355 AKB 0.8574
356 CP 0.8574
357 JZ2 0.8573
358 LZ1 0.8573
359 5UC 0.8571
360 BZI 0.8571
361 0CT 0.8569
362 R2B 0.8564
363 6MH 0.8562
364 BEZ 0.8560
365 HT4 0.8557
366 47J 0.8550
367 6PC 0.8549
368 DPR 0.8546
369 MWJ 0.8544
370 BEN 0.8541
371 NCA 0.8540
372 SGL 0.8539
373 M58 0.8537
374 NIO 0.8528
375 MPI 0.8527
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 6D2O; Ligand: 4MZ; 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: 6d2o.bio2) has 12 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 6D2O; Ligand: 4MZ; 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: 6d2o.bio2) has 12 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 6D2O; Ligand: 4MZ; 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: 6d2o.bio2) has 12 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 6D2O; Ligand: 4MZ; 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: 6d2o.bio2) has 12 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 6D2O; Ligand: 4MZ; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 5) in the query (biounit: 6d2o.bio1) has 12 residues
No: Leader PDB Ligand Sequence Similarity
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