Receptor
PDB id Resolution Class Description Source Keywords
1CHM 1.9 Å EC: 3.5.3.3 ENZYMATIC MECHANISM OF CREATINE AMIDINOHYDROLASE AS DEDUCED FROM CRYSTAL STRUCTURES PSEUDOMONAS PUTIDA CREATINASE
Ref.: ENZYMATIC MECHANISM OF CREATINE AMIDINOHYDROLASE AS DEDUCED FROM CRYSTAL STRUCTURES. J.MOL.BIOL. V. 214 597 1990
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CMS A:404;
B:404;
Valid;
Valid;
none;
none;
Ki = 0.22 mM
132.118 C4 H8 N2 O3 CN(CC...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1CHM 1.9 Å EC: 3.5.3.3 ENZYMATIC MECHANISM OF CREATINE AMIDINOHYDROLASE AS DEDUCED FROM CRYSTAL STRUCTURES PSEUDOMONAS PUTIDA CREATINASE
Ref.: ENZYMATIC MECHANISM OF CREATINE AMIDINOHYDROLASE AS DEDUCED FROM CRYSTAL STRUCTURES. J.MOL.BIOL. V. 214 597 1990
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1CHM Ki = 0.22 mM CMS C4 H8 N2 O3 CN(CC(=O)O....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1CHM Ki = 0.22 mM CMS C4 H8 N2 O3 CN(CC(=O)O....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1CHM Ki = 0.22 mM CMS C4 H8 N2 O3 CN(CC(=O)O....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: CMS; Similar ligands found: 4
No: Ligand ECFP6 Tc MDL keys Tc
1 CMS 1 1
2 CRN 0.6 0.775
3 DMG 0.545455 0.605263
4 IOM 0.481481 0.815789
Similar Ligands (3D)
Ligand no: 1; Ligand: CMS; Similar ligands found: 467
No: Ligand Similarity coefficient
1 LMR 0.9993
2 OAA 0.9958
3 MLT 0.9936
4 ASN 0.9918
5 UGC 0.9914
6 ASP 0.9892
7 JYD 0.9837
8 DAS 0.9737
9 SIN 0.9733
10 FUM 0.9731
11 DYA 0.9713
12 LEU 0.9660
13 NMG 0.9652
14 TEO 0.9644
15 PRO 0.9593
16 AC5 0.9584
17 PCA 0.9566
18 HSE 0.9560
19 DCL 0.9553
20 SRT 0.9550
21 TLA 0.9541
22 PEP 0.9527
23 ILE 0.9517
24 MRZ 0.9516
25 ITN 0.9503
26 VAL 0.9491
27 MAE 0.9488
28 TFB 0.9485
29 IQ0 0.9472
30 TAR 0.9466
31 AHB 0.9463
32 98J 0.9456
33 THR 0.9453
34 THE 0.9444
35 URP 0.9443
36 9X7 0.9439
37 8EZ 0.9432
38 MLE 0.9424
39 OEM 0.9419
40 SPV 0.9408
41 IHG 0.9407
42 H95 0.9407
43 PEQ 0.9406
44 0V5 0.9406
45 HDA 0.9405
46 2RH 0.9400
47 51F 0.9395
48 DAB 0.9370
49 AKG 0.9367
50 NVA 0.9360
51 KIV 0.9360
52 192 0.9359
53 40E 0.9350
54 NXA 0.9345
55 4MV 0.9344
56 HY3 0.9332
57 HYP 0.9327
58 TZE 0.9323
59 6JN 0.9315
60 HIO 0.9304
61 COI 0.9297
62 HCS 0.9290
63 GZ3 0.9286
64 2AS 0.9285
65 ICF 0.9283
66 9YL 0.9279
67 3SL 0.9277
68 GLN 0.9276
69 6NA 0.9271
70 ORN 0.9270
71 3HG 0.9268
72 IZC 0.9267
73 R2B 0.9259
74 PPR 0.9256
75 HTX 0.9251
76 HZP 0.9248
77 T2C 0.9232
78 ACH 0.9229
79 XYL 0.9228
80 RB0 0.9228
81 RB5 0.9228
82 RSF 0.9224
83 GUA 0.9222
84 MUC 0.9222
85 PLU 0.9220
86 ALO 0.9218
87 LER 0.9210
88 GLL 0.9209
89 VAH 0.9209
90 PZI 0.9201
91 MLI 0.9201
92 5AC 0.9198
93 2TQ 0.9192
94 2HG 0.9189
95 HL5 0.9183
96 8EW 0.9182
97 R1X 0.9177
98 23B 0.9176
99 YCP 0.9174
100 S0H 0.9170
101 IMR 0.9169
102 GLU 0.9167
103 GAG 0.9166
104 EHM 0.9164
105 DGL 0.9162
106 QDK 0.9162
107 SPA 0.9159
108 SKJ 0.9156
109 PGA 0.9153
110 2PG 0.9151
111 MPD 0.9150
112 NLE 0.9149
113 XUL 0.9149
114 69O 0.9149
115 GLY GLY 0.9149
116 SER 0.9146
117 7A8 0.9141
118 CP 0.9140
119 4CS 0.9139
120 PGH 0.9138
121 SHF 0.9130
122 GLY ALA 0.9129
123 IXW 0.9128
124 PRI 0.9128
125 DXX 0.9126
126 QY9 0.9125
127 1DQ 0.9122
128 XSP 0.9120
129 1SP 0.9119
130 AKB 0.9115
131 6PC 0.9115
132 ROR 0.9114
133 GGL 0.9113
134 2IT 0.9113
135 5FX 0.9112
136 2AL 0.9109
137 TMH 0.9108
138 KMH 0.9105
139 5HY 0.9105
140 RBL 0.9102
141 DSN 0.9097
142 RUU 0.9096
143 FBJ 0.9095
144 PAC 0.9094
145 1AB 0.9093
146 3S5 0.9092
147 X1S 0.9090
148 LLQ 0.9083
149 3PP 0.9083
150 UYA 0.9082
151 2CO 0.9081
152 R9M 0.9074
153 MLA 0.9074
154 3PY 0.9074
155 3V4 0.9073
156 FW5 0.9072
157 OXQ 0.9071
158 NCA 0.9071
159 TZL 0.9070
160 ZBT 0.9070
161 CSS 0.9070
162 60P 0.9069
163 BEN 0.9068
164 CDV 0.9064
165 NIO 0.9064
166 2KT 0.9064
167 BAM 0.9063
168 SMN 0.9060
169 23W 0.9057
170 NBZ 0.9054
171 9X6 0.9053
172 PZA 0.9051
173 BTL 0.9050
174 SC2 0.9049
175 RSO 0.9047
176 HX2 0.9045
177 LNO 0.9039
178 K6H 0.9039
179 7WG 0.9038
180 MEV 0.9036
181 SNE 0.9036
182 M6W 0.9035
183 MRY 0.9035
184 DGY 0.9032
185 DAL DAL 0.9031
186 ONL 0.9031
187 BEZ 0.9028
188 XBT 0.9026
189 54D 0.9026
190 EDG 0.9026
191 FLA 0.9020
192 MSE 0.9020
193 PIS 0.9017
194 ASC 0.9017
195 HBA 0.9016
196 DPR 0.9012
197 BAE 0.9011
198 QFH 0.9009
199 XLS 0.9008
200 HSM 0.9007
201 CHT 0.9005
202 CYS 0.9002
203 7VD 0.9000
204 2PC 0.8998
205 GRO 0.8996
206 UY7 0.8994
207 URQ 0.8993
208 GLY CYS 0.8991
209 SSN 0.8990
210 13P 0.8990
211 49F 0.8989
212 PYC 0.8988
213 1WD 0.8984
214 KG7 0.8982
215 HY1 0.8980
216 7N0 0.8978
217 HIS 0.8973
218 AG2 0.8973
219 BE2 0.8973
220 MLM 0.8972
221 IVA 0.8972
222 DYT 0.8972
223 WTZ 0.8970
224 1P3 0.8968
225 GG6 0.8968
226 DPF 0.8968
227 HUI 0.8963
228 JZ5 0.8959
229 A3M 0.8958
230 ABN 0.8957
231 DS0 0.8956
232 AHR 0.8956
233 PRS 0.8954
234 M58 0.8953
235 FEH 0.8951
236 1SH 0.8945
237 CIZ 0.8945
238 TZC 0.8945
239 SOR 0.8944
240 A20 0.8944
241 FPI 0.8942
242 ABA 0.8942
243 QSC 0.8942
244 3HL 0.8942
245 SMV 0.8941
246 1DU 0.8940
247 HBX 0.8940
248 SAL 0.8939
249 CFI 0.8938
250 RMN 0.8937
251 HYA 0.8936
252 BNS 0.8935
253 RNS 0.8934
254 3PG 0.8930
255 OHP 0.8929
256 271 0.8929
257 3OC 0.8929
258 MET 0.8929
259 PPV 0.8928
260 FUD 0.8928
261 TIU 0.8928
262 GP9 0.8927
263 DE2 0.8926
264 280 0.8925
265 ISZ 0.8923
266 APY 0.8923
267 UNU 0.8921
268 KVP 0.8920
269 DBB 0.8920
270 SYN 0.8919
271 ABU 0.8918
272 ALA ALA 0.8918
273 SS1 0.8917
274 3HR 0.8913
275 OPE 0.8910
276 JZ7 0.8908
277 9ON 0.8907
278 MXN 0.8906
279 PBC 0.8906
280 G2H 0.8906
281 MEQ 0.8904
282 03W 0.8902
283 SS2 0.8901
284 GBD 0.8901
285 G3H 0.8900
286 PAE 0.8900
287 PAH 0.8898
288 I4B 0.8897
289 A3B 0.8896
290 KYD 0.8890
291 PG3 0.8889
292 BP9 0.8887
293 POP 0.8887
294 CXF 0.8887
295 BHH 0.8887
296 AT3 0.8886
297 N6C 0.8884
298 OHG 0.8884
299 DCY 0.8881
300 MPJ 0.8881
301 IP0 0.8878
302 SMB 0.8872
303 NIZ 0.8872
304 3YP 0.8871
305 BHO 0.8869
306 AMC 0.8867
307 ES6 0.8867
308 PY7 0.8867
309 N4B 0.8866
310 VNJ 0.8865
311 39J 0.8861
312 KPL 0.8858
313 2PN 0.8856
314 FUB 0.8854
315 PAF 0.8854
316 IPU 0.8853
317 PYJ 0.8853
318 G3P 0.8849
319 PG0 0.8849
320 SEP 0.8849
321 IT2 0.8848
322 DTL 0.8847
323 OSE 0.8847
324 32O 0.8842
325 3U4 0.8841
326 ISD 0.8841
327 B24 0.8839
328 PUT 0.8839
329 PMB 0.8838
330 MZ0 0.8835
331 152 0.8835
332 8OZ 0.8835
333 1DV 0.8831
334 2LP 0.8831
335 SD4 0.8830
336 0OC 0.8829
337 BUB 0.8828
338 AAE 0.8828
339 FBM 0.8825
340 MED 0.8825
341 P2D 0.8822
342 4XR 0.8820
343 273 0.8819
344 FCN 0.8818
345 KOJ 0.8817
346 HIU 0.8816
347 OGA 0.8815
348 K7M 0.8812
349 2DR 0.8811
350 PEL 0.8810
351 4SV 0.8810
352 NPO 0.8808
353 2FT 0.8807
354 JZ4 0.8807
355 FQI 0.8806
356 CEE 0.8806
357 FOA 0.8804
358 RNT 0.8804
359 TIH 0.8803
360 IFM 0.8801
361 4JL 0.8799
362 3NT 0.8795
363 I1E 0.8794
364 1GP 0.8794
365 TB6 0.8794
366 DMV 0.8793
367 LDU 0.8793
368 1SA 0.8792
369 KMT 0.8791
370 F9P 0.8786
371 MDN 0.8784
372 278 0.8783
373 DHS 0.8783
374 C2N 0.8781
375 PEA 0.8774
376 FP1 0.8773
377 C21 0.8769
378 3SK 0.8769
379 6M4 0.8766
380 HSO 0.8761
381 ZGL 0.8760
382 ODV 0.8759
383 9RW 0.8758
384 1DJ 0.8754
385 4SD 0.8754
386 FB2 0.8752
387 PBE 0.8752
388 BVG 0.8751
389 PHB 0.8750
390 MD0 0.8748
391 SOL 0.8748
392 C5J 0.8746
393 JKE 0.8743
394 261 0.8741
395 14J 0.8741
396 PEZ 0.8729
397 LEA 0.8727
398 FAN 0.8724
399 GYE 0.8723
400 LYS 0.8723
401 GAB 0.8722
402 6CS 0.8722
403 AC0 0.8722
404 VGL 0.8718
405 PCT 0.8717
406 SKG 0.8715
407 RIB 0.8715
408 9J3 0.8712
409 5CU 0.8710
410 1LN 0.8708
411 BVC 0.8707
412 HVQ 0.8705
413 MZW 0.8702
414 H76 0.8700
415 SAT 0.8699
416 Z6J 0.8696
417 FJO 0.8694
418 TPO 0.8688
419 53C 0.8686
420 7WV 0.8686
421 RM1 0.8685
422 2EZ 0.8684
423 P22 0.8683
424 3AL 0.8680
425 9CL 0.8671
426 HHA 0.8670
427 PMF 0.8668
428 XM0 0.8665
429 NTN 0.8664
430 DTT 0.8659
431 3HB 0.8656
432 34V 0.8655
433 9TZ 0.8651
434 51R 0.8651
435 DTU 0.8649
436 O7U 0.8647
437 265 0.8640
438 TP5 0.8632
439 5RG 0.8632
440 54G 0.8629
441 AOS 0.8625
442 IPM 0.8623
443 173 0.8623
444 5M0 0.8617
445 C2A 0.8617
446 BDR 0.8611
447 XPO 0.8610
448 COM 0.8610
449 TAU 0.8610
450 PRY 0.8610
451 BSX 0.8609
452 AC6 0.8609
453 TPA 0.8607
454 MNN 0.8607
455 ETM 0.8606
456 HPV 0.8604
457 PC 0.8600
458 FA0 0.8596
459 ETX 0.8583
460 HBD 0.8582
461 XAP 0.8580
462 JBN 0.8573
463 1Y6 0.8560
464 BXO 0.8547
465 3AB 0.8540
466 PYF 0.8536
467 8GC 0.8521
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1CHM; Ligand: CMS; 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: 1chm.bio1) has 12 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 1CHM; Ligand: CMS; 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: 1chm.bio1) has 13 residues
No: Leader PDB Ligand Sequence Similarity
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