Receptor
PDB id Resolution Class Description Source Keywords
1P57 1.75 Å EC: 3.4.21.- EXTRACELLULAR DOMAIN OF HUMAN HEPSIN HOMO SAPIENS SRCR SCAVENGER RECEPTOR CYSTEINE-RICH DOMAIN SERINE PROTEAHYDROLASE-HYDROLASE INHIBITOR COMPLEX
Ref.: THE STRUCTURE OF THE EXTRACELLULAR REGION OF HUMAN REVEALS A SERINE PROTEASE DOMAIN AND A NOVEL SCAVEN RECEPTOR CYSTEINE-RICH (SRCR) DOMAIN STRUCTURE V. 11 1123 2003
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CR4 B:346;
 Valid;
 none;
 Ki = 40 uM
252.271 C14 H12 N4 O c1ccc...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1O5E 1.75 Å EC: 3.4.21.- DISSECTING AND DESIGNING INHIBITOR SELECTIVITY DETERMINANTS AT THE S1 SITE USING AN ARTIFICIAL ALA190 PROTEASE (ALA190 U PA) HOMO SAPIENS SRCR SCAVENGER RECEPTOR CYSTEINE-RICH DOMAIN SERINE PROTEASE ALA190 UPA S1 SITE SELECTIVITY CONSERVED WATER DISPLACEMENT HYDROGEN BOND DEFICIT TRYPSIN THROMBIN HEPSIN FACTOR VIIA SERINE PROTEASE HYDROLASE
Ref.: DISSECTING AND DESIGNING INHIBITOR SELECTIVITY DETERMINANTS AT THE S1 SITE USING AN ARTIFICIAL ALA190 PROTEASE (ALA190 UPA). J.MOL.BIOL. V. 344 527 2004
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 15 families.
1 1O5E Ki = 1.8 uM 132 C21 H17 Cl N3 O c1ccc(cc1)....
2 1P57 Ki = 40 uM CR4 C14 H12 N4 O c1ccc(c(c1....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 13 families.
1 1O5E Ki = 1.8 uM 132 C21 H17 Cl N3 O c1ccc(cc1)....
2 1P57 Ki = 40 uM CR4 C14 H12 N4 O c1ccc(c(c1....
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 8 families.
1 1O5E Ki = 1.8 uM 132 C21 H17 Cl N3 O c1ccc(cc1)....
2 1P57 Ki = 40 uM CR4 C14 H12 N4 O c1ccc(c(c1....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: CR4; Similar ligands found: 19
No: Ligand ECFP6 Tc MDL keys Tc
1 CR4 1 1
2 BMZ 0.672131 0.951219
3 780 0.637681 1
4 802 0.61194 0.906977
5 801 0.567164 0.951219
6 785 0.554054 0.847826
7 334 0.549296 0.886364
8 653 0.538462 0.847826
9 656 0.525641 0.795918
10 123 0.513889 0.866667
11 655 0.5125 0.829787
12 693 0.505882 0.78
13 607 0.505882 0.8125
14 847 0.481481 0.78
15 130 0.473684 0.926829
16 312 0.472527 0.795918
17 121 0.472222 0.906977
18 120 0.44 0.686275
19 122 0.402778 0.951219
Similar Ligands (3D)
Ligand no: 1; Ligand: CR4; Similar ligands found: 510
No: Ligand Similarity coefficient
1 124 0.9987
2 0NJ 0.9711
3 MI2 0.9634
4 205 0.9585
5 23M 0.9539
6 AO 0.9480
7 907 0.9452
8 3MI 0.9444
9 LC1 0.9421
10 1UR 0.9411
11 1R5 0.9360
12 1UT 0.9335
13 97K 0.9322
14 OLU 0.9321
15 A05 0.9320
16 27F 0.9313
17 1V0 0.9312
18 WG8 0.9305
19 A64 0.9298
20 1V8 0.9297
21 1DR 0.9295
22 ZTW 0.9278
23 22M 0.9274
24 7G2 0.9258
25 4UM 0.9257
26 29F 0.9253
27 397 0.9252
28 MBT 0.9250
29 5TU 0.9246
30 D26 0.9243
31 A63 0.9234
32 0UL 0.9233
33 1UZ 0.9231
34 F36 0.9229
35 G2V 0.9228
36 EES 0.9224
37 A8D 0.9222
38 Z3R 0.9221
39 GJG 0.9206
40 6BK 0.9197
41 FCW 0.9195
42 JL7 0.9186
43 C0V 0.9185
44 U14 0.9179
45 3K1 0.9175
46 F18 0.9173
47 F08 0.9172
48 PRL 0.9165
49 1V1 0.9165
50 5TT 0.9165
51 D25 0.9163
52 7EH 0.9162
53 A26 0.9160
54 U13 0.9160
55 06R 0.9154
56 BMC 0.9154
57 20N 0.9153
58 O53 0.9150
59 20D 0.9140
60 TVZ 0.9137
61 39R 0.9137
62 RF2 0.9137
63 40N 0.9132
64 2WU 0.9132
65 IDZ 0.9128
66 72H 0.9126
67 A73 0.9123
68 18E 0.9122
69 135 0.9122
70 08C 0.9121
71 AJG 0.9120
72 DFL 0.9114
73 BBP 0.9112
74 L2K 0.9112
75 2OX 0.9110
76 A45 0.9108
77 1Q1 0.9105
78 J84 0.9105
79 VGV 0.9102
80 245 0.9100
81 CX6 0.9098
82 SZ5 0.9096
83 6H2 0.9096
84 1V4 0.9096
85 TEF 0.9096
86 6FX 0.9093
87 108 0.9083
88 8M5 0.9082
89 S98 0.9078
90 MR4 0.9077
91 Q8D 0.9076
92 31F 0.9075
93 SJR 0.9075
94 1HP 0.9072
95 LUM 0.9072
96 4FC 0.9067
97 PIC 0.9065
98 3F4 0.9063
99 789 0.9063
100 25F 0.9059
101 FBC 0.9058
102 N5B 0.9055
103 28A 0.9054
104 1V3 0.9054
105 BX4 0.9052
106 GN5 0.9051
107 P4T 0.9051
108 5OR 0.9050
109 PIQ 0.9049
110 U55 0.9049
111 EST 0.9045
112 BP5 0.9044
113 0OK 0.9041
114 6P3 0.9040
115 RGK 0.9038
116 272 0.9038
117 LZ7 0.9038
118 HRM 0.9037
119 LZ4 0.9035
120 ZAR 0.9032
121 NKI 0.9031
122 XAV 0.9030
123 041 0.9028
124 LIG 0.9026
125 CUE 0.9026
126 91F 0.9024
127 SNV 0.9024
128 P7V 0.9022
129 Q8G 0.9020
130 HRD 0.9020
131 T21 0.9020
132 W2E 0.9018
133 RSV 0.9014
134 SDN 0.9009
135 47X 0.9007
136 6QT 0.9005
137 CIU 0.9003
138 1XS 0.9000
139 BSU 0.8997
140 MT6 0.8997
141 2UV 0.8997
142 U12 0.8995
143 H4B 0.8993
144 S1C 0.8992
145 M3W 0.8991
146 ESJ 0.8991
147 S45 0.8990
148 0DF 0.8989
149 MR5 0.8986
150 5WW 0.8986
151 72G 0.8985
152 STR 0.8983
153 338 0.8982
154 K0G 0.8982
155 BXS 0.8982
156 AD6 0.8975
157 0MB 0.8975
158 AGI 0.8972
159 YE6 0.8969
160 E9L 0.8967
161 Q92 0.8967
162 IIH 0.8967
163 6T5 0.8965
164 2J1 0.8965
165 UAY 0.8964
166 JVB 0.8961
167 KWV 0.8958
168 AQN 0.8957
169 2QU 0.8956
170 E98 0.8955
171 BC5 0.8952
172 4CN 0.8952
173 ECS 0.8950
174 68C 0.8950
175 QS4 0.8949
176 5S9 0.8947
177 A9B 0.8946
178 90G 0.8946
179 Q11 0.8944
180 TVC 0.8944
181 WA1 0.8944
182 KLS 0.8944
183 83D 0.8944
184 S0D 0.8942
185 J3B 0.8941
186 IY5 0.8941
187 1FE 0.8939
188 LR8 0.8939
189 D64 0.8938
190 ZSP 0.8937
191 7KE 0.8936
192 7FZ 0.8935
193 G1L 0.8935
194 C4E 0.8931
195 1ZC 0.8929
196 E92 0.8928
197 EQU 0.8923
198 Q0K 0.8923
199 MBE 0.8921
200 M83 0.8919
201 0DJ 0.8919
202 2ZI 0.8918
203 WF4 0.8917
204 MKN 0.8916
205 KU1 0.8915
206 RHN 0.8914
207 AJ1 0.8912
208 3WL 0.8911
209 5ER 0.8905
210 7FU 0.8905
211 3DE 0.8904
212 NPS 0.8902
213 AP6 0.8901
214 47V 0.8900
215 NIF 0.8900
216 4ZF 0.8899
217 P4L 0.8899
218 6JM 0.8896
219 DFV 0.8893
220 U4J 0.8890
221 AV7 0.8888
222 697 0.8887
223 M4N 0.8887
224 J2N 0.8886
225 6DQ 0.8886
226 5DE 0.8886
227 4DE 0.8885
228 VT3 0.8884
229 Z94 0.8884
230 GEN 0.8881
231 VUP 0.8881
232 STL 0.8880
233 LU2 0.8879
234 NDD 0.8879
235 4AU 0.8878
236 L43 0.8878
237 MRE 0.8877
238 6F3 0.8876
239 TID 0.8875
240 797 0.8874
241 5ZM 0.8872
242 196 0.8870
243 NRA 0.8869
244 LFN 0.8868
245 J1K 0.8868
246 X8I 0.8867
247 JAH 0.8866
248 EI1 0.8865
249 4AB 0.8864
250 ZEA 0.8863
251 O9Q 0.8863
252 ERJ 0.8854
253 Z21 0.8853
254 CDJ 0.8853
255 HPX 0.8848
256 4UE 0.8847
257 PQM 0.8846
258 OSY 0.8846
259 HBI 0.8844
260 H2B 0.8844
261 WLH 0.8840
262 SNJ 0.8839
263 2JP 0.8838
264 5VU 0.8835
265 7G0 0.8834
266 2P3 0.8833
267 K7H 0.8832
268 XYP XYP 0.8831
269 62D 0.8831
270 0K7 0.8830
271 15Q 0.8830
272 9C8 0.8829
273 9CE 0.8829
274 AX1 0.8828
275 3XL 0.8828
276 BIO 0.8827
277 521 0.8826
278 TFX 0.8825
279 4P9 0.8825
280 MR6 0.8825
281 6VW 0.8825
282 ITE 0.8824
283 JRO 0.8824
284 6JO 0.8824
285 QUE 0.8824
286 6ZE 0.8823
287 CMP 0.8823
288 7LU 0.8821
289 4YE 0.8820
290 LJ5 0.8820
291 PLO 0.8819
292 F40 0.8817
293 E8Z 0.8815
294 J3Z 0.8814
295 517 0.8814
296 NZ4 0.8813
297 72D 0.8812
298 SAU 0.8811
299 0SY 0.8811
300 17M 0.8810
301 DX7 0.8810
302 ESR 0.8808
303 IXG 0.8807
304 7ZO 0.8807
305 6FB 0.8805
306 26C 0.8804
307 613 0.8803
308 II4 0.8803
309 HMO 0.8803
310 ZUF 0.8801
311 FHV 0.8801
312 0S0 0.8799
313 32F 0.8799
314 0LA 0.8798
315 1EL 0.8798
316 72E 0.8798
317 92O 0.8798
318 QIV 0.8798
319 TFQ 0.8798
320 CWE 0.8796
321 5XL 0.8795
322 NVS 0.8795
323 AOX 0.8793
324 4ZW 0.8793
325 4HG 0.8791
326 KW7 0.8791
327 1UW 0.8790
328 833 0.8790
329 PIT 0.8788
330 NAR 0.8786
331 LJ2 0.8785
332 109 0.8782
333 738 0.8781
334 YE7 0.8780
335 EZL 0.8780
336 A6W 0.8778
337 8CC 0.8775
338 Y3L 0.8774
339 JF8 0.8772
340 ZRK 0.8771
341 7EL 0.8770
342 HUL 0.8769
343 HDI 0.8768
344 8V8 0.8765
345 26A 0.8761
346 DX2 0.8761
347 79X 0.8758
348 DX8 0.8756
349 A5Q 0.8756
350 YZ9 0.8755
351 KWD 0.8755
352 A5H 0.8753
353 BRZ 0.8753
354 3Q0 0.8753
355 O9T 0.8753
356 E6Q 0.8751
357 JA5 0.8751
358 90M 0.8750
359 LWA 0.8749
360 FTK 0.8748
361 W8L 0.8748
362 J8D 0.8746
363 2QV 0.8745
364 4B8 0.8745
365 HH6 0.8744
366 QME 0.8740
367 LI7 0.8740
368 AOM 0.8740
369 4YF 0.8740
370 L02 0.8739
371 ESZ 0.8738
372 9JT 0.8738
373 6WL 0.8738
374 2JX 0.8738
375 OUG 0.8738
376 MHB 0.8738
377 BON 0.8737
378 JMG 0.8735
379 XDL XYP 0.8734
380 WCU 0.8733
381 1OT 0.8732
382 1CE 0.8731
383 1EB 0.8729
384 IW3 0.8723
385 9EG 0.8722
386 M5A 0.8721
387 27M 0.8720
388 BRY 0.8719
389 5SD 0.8719
390 HHB 0.8718
391 XYP XDN 0.8718
392 ESM 0.8717
393 END 0.8716
394 H2W 0.8715
395 PJK 0.8713
396 2PK 0.8713
397 OUA 0.8712
398 PQS 0.8711
399 2PV 0.8709
400 CT0 0.8708
401 4AJ 0.8707
402 6WU 0.8702
403 9YD 0.8700
404 WV7 0.8699
405 5XM 0.8698
406 3SU 0.8697
407 103 0.8695
408 5AD 0.8694
409 ADL 0.8692
410 5Z5 0.8690
411 ASD 0.8687
412 KLE 0.8687
413 B1J 0.8686
414 BBY 0.8684
415 3N0 0.8683
416 LJ1 0.8683
417 5SJ 0.8682
418 ARJ 0.8682
419 NOC 0.8682
420 38E 0.8682
421 F02 0.8679
422 BGU 0.8678
423 FYR 0.8678
424 6MD 0.8678
425 XYS XYP 0.8677
426 DHT 0.8675
427 JVD 0.8675
428 FNT 0.8674
429 IDD 0.8673
430 2L1 0.8671
431 ICD 0.8670
432 J38 0.8670
433 HNT 0.8670
434 XYS XYS 0.8669
435 DEH 0.8668
436 LOT 0.8666
437 J45 0.8665
438 TES 0.8661
439 BER 0.8660
440 ECZ 0.8660
441 4NR 0.8659
442 XCG 0.8659
443 YIP 0.8657
444 39Z 0.8656
445 1FL 0.8655
446 1CA 0.8654
447 QNM 0.8652
448 AVX 0.8648
449 01I 0.8645
450 JCZ 0.8644
451 DDC 0.8643
452 IQW 0.8643
453 UN9 0.8642
454 IGP 0.8638
455 H32 0.8636
456 A9E 0.8633
457 36K 0.8631
458 A5W 0.8630
459 NU3 0.8627
460 57D 0.8627
461 T5J 0.8625
462 ENY 0.8624
463 JCQ 0.8622
464 6JP 0.8621
465 6DH 0.8621
466 7FC 0.8620
467 3D8 0.8620
468 F5N 0.8620
469 JKN 0.8617
470 JMM 0.8617
471 GA6 0.8612
472 3JC 0.8611
473 FSE 0.8610
474 28B 0.8610
475 3VS 0.8608
476 U32 0.8605
477 KMP 0.8605
478 HCC 0.8604
479 IXM 0.8603
480 R18 0.8602
481 FZM 0.8600
482 JBZ 0.8600
483 FMH 0.8599
484 CX5 0.8596
485 DZ3 0.8596
486 NAL 0.8591
487 1VG 0.8590
488 8D6 0.8590
489 4FF 0.8586
490 55H 0.8585
491 609 0.8584
492 HPK 0.8582
493 5E5 0.8580
494 35K 0.8580
495 EAE 0.8576
496 E3X 0.8572
497 BIH 0.8571
498 3G5 0.8571
499 X2L 0.8568
500 0FR 0.8566
501 S62 0.8542
502 5M2 0.8538
503 1SX 0.8536
504 EAA 0.8534
505 PCQ 0.8530
506 8E3 0.8528
507 5H6 0.8527
508 IS2 0.8526
509 L1T 0.8524
510 3UG 0.8511
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1O5E; Ligand: 132; Similar sites found with APoc: 1
This union binding pocket(no: 1) in the query (biounit: 1o5e.bio1) has 18 residues
No: Leader PDB Ligand Sequence Similarity
1 1NFU RRP 48.8189
2 1RTF BEN 50
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