Receptor
PDB id Resolution Class Description Source Keywords
2PK4 2.25 Å EC: 3.-.-.- THE REFINED STRUCTURE OF THE EPSILON-AMINOCAPROIC ACID COMPL HUMAN PLASMINOGEN KRINGLE HOMO SAPIENS HYDROLASE(SERINE PROTEASE)
Ref.: THE REFINED STRUCTURE OF THE EPSILON-AMINOCAPROIC A COMPLEX OF HUMAN PLASMINOGEN KRINGLE 4. BIOCHEMISTRY V. 30 10589 1991
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ACA A:100;
 Valid;
 none;
 submit data
131.173 C6 H13 N O2 C(CCC...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2PK4 2.25 Å EC: 3.-.-.- THE REFINED STRUCTURE OF THE EPSILON-AMINOCAPROIC ACID COMPL HUMAN PLASMINOGEN KRINGLE HOMO SAPIENS HYDROLASE(SERINE PROTEASE)
Ref.: THE REFINED STRUCTURE OF THE EPSILON-AMINOCAPROIC A COMPLEX OF HUMAN PLASMINOGEN KRINGLE 4. BIOCHEMISTRY V. 30 10589 1991
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 312 families.
1 2PK4 - ACA C6 H13 N O2 C(CCC(=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 1331 families.
1 3KIV Kd = 20 uM ACA C6 H13 N O2 C(CCC(=O)O....
2 2PK4 - ACA C6 H13 N O2 C(CCC(=O)O....
50% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1144 families.
1 3KIV Kd = 20 uM ACA C6 H13 N O2 C(CCC(=O)O....
2 2PK4 - ACA C6 H13 N O2 C(CCC(=O)O....
3 1CEA Kd ~ 11 uM ACA C6 H13 N O2 C(CCC(=O)O....
4 1CEB Kd ~ 1 uM AMH C8 H15 N O2 C1CC(CCC1C....
5 4CIK - XO3 C15 H18 N2 O2 c1ccc(cc1)....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: ACA; Similar ligands found: 13
No: Ligand ECFP6 Tc MDL keys Tc
1 ACA 1 1
2 011 0.875 0.96
3 8AC 0.84 0.96
4 ABU 0.625 0.916667
5 KQY 0.555556 0.689655
6 SHO 0.518519 0.653846
7 BAL 0.5 0.769231
8 12H 0.5 0.666667
9 KAP 0.457143 0.625
10 7C3 0.451613 0.821429
11 DAV 0.448276 0.92
12 DNN 0.432432 0.677419
13 NPI 0.4 0.666667
Similar Ligands (3D)
Ligand no: 1; Ligand: ACA; Similar ligands found: 408
No: Ligand Similarity coefficient
1 AG2 0.9946
2 N6C 0.9740
3 HPN 0.9733
4 SHV 0.9726
5 OCA 0.9646
6 MHN 0.9638
7 6NA 0.9590
8 LYS 0.9577
9 GUA 0.9530
10 16D 0.9520
11 MLZ 0.9494
12 PG0 0.9486
13 MET 0.9485
14 GLU 0.9474
15 ONH 0.9470
16 OCT 0.9466
17 ORN 0.9456
18 650 0.9451
19 DLY 0.9420
20 AE3 0.9415
21 BHH 0.9414
22 AKG 0.9411
23 HTX 0.9403
24 HE4 0.9396
25 OC9 0.9389
26 OEG 0.9378
27 9J3 0.9372
28 BHL 0.9366
29 BHL BHL 0.9366
30 6XA 0.9364
31 3OL 0.9359
32 5XA 0.9359
33 NF3 0.9355
34 GOJ 0.9353
35 0L1 0.9353
36 OGA 0.9346
37 GLN 0.9336
38 7BC 0.9330
39 3OM 0.9315
40 OYA 0.9315
41 CCU 0.9311
42 258 0.9304
43 URP 0.9301
44 UN1 0.9295
45 HSO 0.9295
46 S8V 0.9291
47 RJY 0.9290
48 GLY GLY 0.9283
49 NLE 0.9282
50 DGL 0.9271
51 NSD 0.9266
52 0VT 0.9253
53 B3M 0.9250
54 KMT 0.9247
55 S2G 0.9235
56 266 0.9232
57 2HG 0.9230
58 DGN 0.9223
59 NTU 0.9217
60 OOG 0.9215
61 SPD 0.9214
62 GGL 0.9214
63 VKC 0.9211
64 IXW 0.9209
65 GPJ 0.9200
66 3YP 0.9196
67 GPF 0.9191
68 MED 0.9185
69 HSE 0.9184
70 HC4 0.9183
71 98J 0.9178
72 LMR 0.9175
73 AHN 0.9172
74 49F 0.9170
75 KMH 0.9169
76 2CO 0.9168
77 BNF 0.9168
78 DQY 0.9162
79 URO 0.9162
80 268 0.9162
81 ENW 0.9157
82 ONL 0.9157
83 HP6 0.9147
84 1GP 0.9144
85 2IT 0.9138
86 LNO 0.9134
87 DHI 0.9133
88 ASP 0.9133
89 G3P 0.9131
90 64Z 0.9130
91 OKG 0.9128
92 DZA 0.9122
93 1CO 0.9117
94 SKJ 0.9117
95 4SD 0.9115
96 GVA 0.9114
97 13P 0.9113
98 HIS 0.9112
99 CCE 0.9111
100 7UC 0.9110
101 9X7 0.9108
102 AEF 0.9108
103 1SH 0.9104
104 LYN 0.9104
105 HE2 0.9101
106 MSE 0.9101
107 HL5 0.9099
108 OAA 0.9099
109 4LR 0.9096
110 9YT 0.9096
111 6JN 0.9095
112 SSB 0.9094
113 RBL 0.9091
114 EOU 0.9088
115 COI 0.9085
116 264 0.9084
117 3HG 0.9084
118 DE5 0.9081
119 TEG 0.9080
120 PEA 0.9076
121 AT3 0.9075
122 SIN 0.9074
123 Q9Z 0.9074
124 PRA 0.9073
125 NYL 0.9070
126 M1T 0.9069
127 3S5 0.9068
128 CYX 0.9066
129 LUQ 0.9066
130 9X6 0.9058
131 XLS 0.9058
132 ODI 0.9054
133 TIU 0.9052
134 5XC 0.9046
135 3PG 0.9043
136 HSM 0.9042
137 G3H 0.9040
138 SLZ 0.9038
139 SME 0.9035
140 ASN 0.9032
141 1HS 0.9032
142 N9J 0.9032
143 DIR 0.9028
144 LEU 0.9028
145 152 0.9023
146 4TB 0.9021
147 NLP 0.9020
148 NWH 0.9020
149 ENV 0.9020
150 PML 0.9019
151 HCS 0.9018
152 DHM 0.9015
153 YRL 0.9015
154 X1R 0.9013
155 7XA 0.9012
156 IP8 0.9009
157 ARG 0.9009
158 NMH 0.9006
159 PBN 0.9000
160 HGA 0.8999
161 GRQ 0.8998
162 HPL 0.8996
163 YIV 0.8992
164 MEQ 0.8989
165 CUW 0.8988
166 3H2 0.8986
167 BUB 0.8985
168 D10 0.8985
169 9ON 0.8985
170 O8Y 0.8983
171 TCA 0.8983
172 ZGL 0.8983
173 CHH 0.8982
174 XYL 0.8982
175 RTK 0.8981
176 MEV 0.8981
177 FOM 0.8980
178 FEH 0.8980
179 SYM 0.8979
180 1SA 0.8977
181 11C 0.8976
182 ANN 0.8976
183 CCD 0.8975
184 MAE 0.8975
185 OHJ 0.8973
186 AL0 0.8973
187 I38 0.8971
188 PJL 0.8969
189 R9M 0.8963
190 8EW 0.8962
191 MLT 0.8961
192 FQI 0.8960
193 CXF 0.8959
194 N4B 0.8959
195 PGA 0.8958
196 7OD 0.8957
197 SEP 0.8956
198 O45 0.8956
199 MPJ 0.8956
200 FK8 0.8956
201 4NM 0.8956
202 PNZ 0.8954
203 M45 0.8949
204 2FT 0.8943
205 MHO 0.8941
206 N8C 0.8941
207 K6V 0.8941
208 269 0.8940
209 QFJ 0.8939
210 TIH 0.8939
211 MAH 0.8937
212 PGH 0.8937
213 HCI 0.8932
214 SD4 0.8932
215 8GL 0.8932
216 LTL 0.8932
217 NM2 0.8931
218 ISZ 0.8929
219 HY1 0.8928
220 RB5 0.8928
221 PC 0.8925
222 BHO 0.8925
223 KPC 0.8924
224 4MV 0.8919
225 HYA 0.8919
226 CFI 0.8919
227 TYL 0.8915
228 69O 0.8914
229 492 0.8912
230 DIA 0.8912
231 9GB 0.8912
232 8SZ 0.8909
233 F9P 0.8908
234 MPH 0.8907
235 FUM 0.8906
236 AEG 0.8904
237 XIZ 0.8903
238 XUL 0.8902
239 MUC 0.8902
240 FAN 0.8901
241 NIZ 0.8896
242 KNA 0.8895
243 LEA 0.8891
244 NPO 0.8890
245 PPY 0.8890
246 SSN 0.8889
247 ACH 0.8885
248 YPN 0.8885
249 HDH 0.8882
250 NM3 0.8880
251 FBJ 0.8879
252 HPO 0.8878
253 5XB 0.8878
254 XRG 0.8873
255 CLT 0.8870
256 4BZ 0.8868
257 RUJ 0.8866
258 PKU 0.8866
259 DKA 0.8865
260 PO6 0.8865
261 GVM 0.8862
262 LT1 0.8861
263 OK7 0.8861
264 AJ3 0.8861
265 TZL 0.8859
266 PHB 0.8858
267 259 0.8853
268 H95 0.8853
269 HG3 0.8850
270 A8C 0.8849
271 MSL 0.8849
272 173 0.8847
273 129 0.8845
274 1KA 0.8844
275 M3P 0.8840
276 14J 0.8838
277 XBT 0.8837
278 MLY 0.8831
279 LDP 0.8830
280 HBU 0.8828
281 E5X 0.8824
282 PSE 0.8818
283 PBA 0.8817
284 DPF 0.8817
285 GP9 0.8805
286 M4T 0.8805
287 PHE 0.8803
288 B40 0.8798
289 GGB 0.8793
290 2BG 0.8789
291 AMH 0.8787
292 I1E 0.8785
293 PG3 0.8784
294 CXP 0.8781
295 OVM 0.8781
296 NSB 0.8780
297 DHR 0.8779
298 BZ3 0.8778
299 SNO 0.8775
300 GLO 0.8775
301 SOL 0.8773
302 HL4 0.8770
303 RNO 0.8768
304 DII 0.8767
305 DAR 0.8765
306 54D 0.8764
307 HPV 0.8764
308 SHF 0.8762
309 2FM 0.8757
310 DAL DAL 0.8756
311 MD0 0.8756
312 KDG 0.8752
313 F4E 0.8748
314 CIR 0.8748
315 KPA 0.8746
316 IWT 0.8742
317 FXY 0.8739
318 PHU 0.8737
319 SSC 0.8736
320 DPN 0.8736
321 OSE 0.8734
322 PRO GLY 0.8732
323 QDK 0.8726
324 SOR 0.8724
325 ILO 0.8723
326 NVA 0.8723
327 ZBT 0.8721
328 1L5 0.8719
329 GLY ALA 0.8717
330 PAH 0.8713
331 BHU 0.8712
332 IVL 0.8710
333 E79 0.8710
334 3LR 0.8709
335 5OB 0.8708
336 MZT 0.8705
337 263 0.8704
338 RNT 0.8704
339 1M2 0.8699
340 HMS 0.8698
341 E4P 0.8697
342 A5E 0.8696
343 1H1 0.8695
344 1X4 0.8695
345 NNH 0.8695
346 PH3 0.8692
347 RAT 0.8689
348 MF3 0.8689
349 PPR 0.8685
350 3MB 0.8684
351 OW4 0.8682
352 ALA ALA 0.8682
353 TPA 0.8681
354 6NT 0.8680
355 3SS 0.8674
356 J0Z 0.8674
357 CSS 0.8671
358 FUD 0.8670
359 GLY GLY GLY 0.8669
360 JX7 0.8667
361 3NY 0.8667
362 B3U 0.8661
363 LVD 0.8658
364 FOC 0.8657
365 JZ7 0.8651
366 4TP 0.8651
367 1BN 0.8648
368 2ZM 0.8647
369 PSJ 0.8641
370 M44 0.8640
371 2JJ 0.8637
372 URS 0.8636
373 HNE 0.8636
374 1F1 0.8635
375 DHS 0.8630
376 DPJ 0.8626
377 4LW 0.8625
378 UGC 0.8625
379 K34 0.8623
380 6NI 0.8621
381 OVP 0.8620
382 2RH 0.8616
383 NFA 0.8614
384 MES 0.8614
385 4MA 0.8607
386 2D8 0.8605
387 0NX 0.8600
388 JDN 0.8600
389 L22 0.8599
390 I3E 0.8598
391 41K 0.8597
392 BPN 0.8597
393 M6W 0.8596
394 9YL 0.8593
395 KTA 0.8591
396 4LV 0.8590
397 AZM 0.8583
398 AOT 0.8581
399 5NI 0.8572
400 ABI 0.8570
401 3QM 0.8558
402 58X 0.8556
403 DXP 0.8547
404 3A9 0.8545
405 L14 0.8544
406 7VP 0.8538
407 R20 0.8522
408 ALE 0.8515
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2PK4; Ligand: ACA; 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: 2pk4.bio1) has 7 residues
No: Leader PDB Ligand Sequence Similarity
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