Receptor
PDB id Resolution Class Description Source Keywords
3IIQ 2 Å EC: 3.4.21.89 CRYSTALLOGRAPHIC ANALYSIS OF BACTERIAL SIGNAL PEPTIDASE IN T COMPLEX WITH ARYLOMYCIN A2 AND A BETA-SULTAM INHIBITOR ESCHERICHIA COLI SER/LYS DYAD LIPOPEPTIDE SERINE PROTEASE BIARYL BRIDGE MBETA-SULTAM ANTIBIOTIC PEPTIDASE HYDROLASE-ANTIBIOTIC-INCOMPLEX
Ref.: CRYSTALLOGRAPHIC ANALYSIS OF BACTERIAL SIGNAL PEPTI TERNARY COMPLEX WITH ARYLOMYCIN A2 AND A BETA-SULTA INHIBITOR. BIOCHEMISTRY V. 48 8976 2009
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CCN A:330;
A:331;
 Invalid;
Invalid;
 none;
none;
 submit data
41.052 C2 H3 N CC#N
DSE DAL GLY 5PG ALA TYR C:1;
D:1;
 Valid;
Valid;
 none;
none;
 submit data
642.666 n/a O=C(N...
GOL A:326;
A:327;
A:328;
A:329;
 Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
 submit data
92.094 C3 H8 O3 C(C(C...
JZA A:324;
B:324;
 Valid;
Valid;
 none;
none;
 ic50 = 610 uM
220.246 C7 H12 N2 O4 S C1COC...
M12 C:0;
D:0;
 Valid;
Valid;
 none;
none;
 ic50 = 1 mM
200.318 C12 H24 O2 CC(C)...
TRT A:325;
B:325;
 Invalid;
Invalid;
 none;
none;
 submit data
352.508 C21 H36 O4 CC(C)...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1T7D 2.47 Å EC: 3.4.21.89 CRYSTAL STRUCTURE OF ESCHERICHIA COLI TYPE I SIGNAL PEPTIDAS COMPLEX WITH A LIPOPEPTIDE INHIBITOR ESCHERICHIA COLI SIGNAL PEPTIDASE SER/LYS DYAD HYDROLASE LIPOPEPTIDE ANTIBIARYL BRIDGE HYDROLASE-ANTIBIOTIC COMPLEX
Ref.: CRYSTALLOGRAPHIC AND BIOPHYSICAL ANALYSIS OF A BACT SIGNAL PEPTIDASE IN COMPLEX WITH A LIPOPEPTIDE BASE INHIBITOR. J.BIOL.CHEM. V. 279 30781 2004
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 1T7D Kd = 0.000000064 M DSE DAL GLY 5PG ALA TYR n/a n/a
2 3S04 - DSE DAL GLY 02V ALA TYR 02U RAM n/a n/a
3 3IIQ ic50 = 610 uM JZA C7 H12 N2 O4 S C1COCCN1C(....
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 1T7D Kd = 0.000000064 M DSE DAL GLY 5PG ALA TYR n/a n/a
2 3S04 - DSE DAL GLY 02V ALA TYR 02U RAM n/a n/a
3 3IIQ ic50 = 610 uM JZA C7 H12 N2 O4 S C1COCCN1C(....
50% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 1T7D Kd = 0.000000064 M DSE DAL GLY 5PG ALA TYR n/a n/a
2 3S04 - DSE DAL GLY 02V ALA TYR 02U RAM n/a n/a
3 3IIQ ic50 = 610 uM JZA C7 H12 N2 O4 S C1COCCN1C(....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: DSE DAL GLY 5PG ALA TYR; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 DSE DAL GLY 5PG ALA TYR 1 1
2 DSE DAL GLY 02V ALA TYR 02U RAM 0.578571 0.910448
Ligand no: 2; Ligand: JZA; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 JZA 1 1
Ligand no: 3; Ligand: M12; Similar ligands found: 35
No: Ligand ECFP6 Tc MDL keys Tc
1 M12 1 1
2 BNV 0.638889 0.913043
3 BMJ 0.638889 0.913043
4 D0G 0.638889 0.913043
5 AZ1 0.607143 0.615385
6 PLM 0.545455 0.869565
7 11A 0.545455 0.869565
8 MYR 0.545455 0.869565
9 KNA 0.545455 0.869565
10 DCR 0.545455 0.869565
11 F15 0.545455 0.869565
12 EW8 0.545455 0.869565
13 DKA 0.545455 0.869565
14 X90 0.545455 0.869565
15 STE 0.545455 0.869565
16 DAO 0.545455 0.869565
17 TDA 0.545455 0.869565
18 F23 0.545455 0.869565
19 OCA 0.515152 0.869565
20 BRC 0.485714 0.64
21 SHV 0.484848 0.826087
22 4MV 0.483871 0.727273
23 KTC 0.461538 0.769231
24 6NA 0.454545 0.782609
25 MYZ 0.439024 0.791667
26 PAM 0.428571 0.833333
27 VCA 0.428571 0.833333
28 NER 0.428571 0.833333
29 ELA 0.428571 0.833333
30 OLA 0.428571 0.833333
31 RCL 0.423077 0.740741
32 MHN 0.411765 0.72
33 LEA 0.40625 0.695652
34 14U 0.404762 0.678571
35 ODD 0.4 0.8
Similar Ligands (3D)
Ligand no: 1; Ligand: DSE DAL GLY 5PG ALA TYR; Similar ligands found: 0
No: Ligand Similarity coefficient
Ligand no: 2; Ligand: JZA; Similar ligands found: 374
No: Ligand Similarity coefficient
1 Q02 0.9267
2 TRP 0.9257
3 FHC 0.9236
4 M74 0.9233
5 ENO 0.9224
6 NFA 0.9219
7 3VW 0.9214
8 PHE 0.9209
9 9FL 0.9201
10 TYC 0.9192
11 7MK 0.9191
12 KYN 0.9189
13 0A9 0.9187
14 BNL 0.9171
15 LGT 0.9168
16 6HO 0.9168
17 HFA 0.9160
18 PJW 0.9159
19 1VK 0.9155
20 4OG 0.9153
21 M5E 0.9142
22 3QO 0.9133
23 Q04 0.9128
24 0OL 0.9122
25 PPY 0.9120
26 YZM 0.9118
27 DTR 0.9111
28 PCS 0.9109
29 C2Y 0.9102
30 A3M 0.9101
31 5LD 0.9092
32 EN1 0.9090
33 56D 0.9087
34 RQD 0.9086
35 78U 0.9086
36 XRX 0.9084
37 E0O 0.9083
38 BZQ 0.9080
39 PFF 0.9078
40 DTY 0.9071
41 TYR 0.9071
42 MSR 0.9069
43 M6H 0.9060
44 C53 0.9058
45 XDK 0.9057
46 CLT 0.9056
47 JRB 0.9053
48 7UZ 0.9053
49 2C2 0.9050
50 MOK 0.9049
51 1F1 0.9047
52 15N 0.9043
53 HF2 0.9043
54 IOS 0.9041
55 X48 0.9038
56 NVU 0.9037
57 DEW 0.9035
58 9BF 0.9034
59 XRS 0.9032
60 Y4L 0.9031
61 CTE 0.9031
62 1Z8 0.9031
63 I2E 0.9030
64 GCO 0.9029
65 2O6 0.9026
66 CH9 0.9026
67 92P 0.9026
68 S7A 0.9026
69 36M 0.9024
70 1BN 0.9022
71 Q03 0.9022
72 DAH 0.9018
73 Q06 0.9018
74 MPK 0.9018
75 YOF 0.9016
76 JFM 0.9014
77 0QW 0.9003
78 C82 0.8998
79 ZON 0.8995
80 0F9 0.8991
81 54F 0.8988
82 BP7 0.8985
83 B40 0.8983
84 P58 0.8983
85 8XL 0.8983
86 5VL 0.8981
87 NCT 0.8977
88 MMS 0.8976
89 NBB 0.8975
90 DPN 0.8973
91 JF6 0.8971
92 JOV 0.8965
93 HA5 0.8965
94 GVG 0.8964
95 HIS 0.8963
96 HCI 0.8963
97 N9J 0.8958
98 9ZE 0.8954
99 ONR 0.8946
100 DHY 0.8943
101 0JD 0.8943
102 SOR 0.8942
103 3YP 0.8941
104 5DL 0.8940
105 J9Q 0.8939
106 ZYR 0.8936
107 BQ2 0.8936
108 K7M 0.8934
109 GZ2 0.8930
110 BPY 0.8929
111 M45 0.8929
112 HNK 0.8929
113 ZIQ 0.8929
114 MES 0.8921
115 A29 0.8921
116 ISA 0.8916
117 6J9 0.8915
118 R2P 0.8913
119 1A7 0.8908
120 C0H 0.8905
121 IAC 0.8903
122 1L5 0.8902
123 M5H 0.8899
124 BSA 0.8899
125 B3U 0.8899
126 8U3 0.8898
127 GLR 0.8897
128 FF3 0.8897
129 6FZ 0.8897
130 BCK 0.8896
131 2UB 0.8895
132 FK8 0.8895
133 61M 0.8894
134 9RW 0.8890
135 9FE 0.8890
136 J4K 0.8890
137 PHI 0.8888
138 IYR 0.8887
139 4ZD 0.8887
140 KF5 0.8884
141 0FK 0.8883
142 TZM 0.8883
143 8OZ 0.8882
144 4BF 0.8880
145 173 0.8879
146 GGB 0.8879
147 DXG 0.8879
148 1X4 0.8875
149 HIC 0.8870
150 HWD 0.8864
151 HXY 0.8864
152 9UL 0.8863
153 GNW 0.8862
154 FIX 0.8858
155 TSR 0.8858
156 9CA 0.8856
157 DUR 0.8855
158 30G 0.8855
159 HNH 0.8854
160 HQJ 0.8854
161 152 0.8853
162 DCZ 0.8853
163 LL1 0.8852
164 B85 0.8850
165 SYC 0.8850
166 L22 0.8845
167 1IT 0.8844
168 FUD 0.8844
169 R20 0.8842
170 THU 0.8841
171 FWD 0.8841
172 KTJ 0.8838
173 ITW 0.8835
174 9B3 0.8835
175 1XA 0.8834
176 CS2 0.8833
177 DDU 0.8832
178 9RH 0.8827
179 1Z6 0.8826
180 RLG 0.8826
181 A9P 0.8825
182 HS7 0.8822
183 LNR 0.8822
184 TT4 0.8821
185 REL 0.8820
186 EYY 0.8820
187 0OY 0.8820
188 GAE 0.8819
189 API 0.8817
190 NMM 0.8814
191 KPA 0.8811
192 OA1 0.8806
193 TIH 0.8805
194 CWD 0.8804
195 PPT 0.8801
196 UN1 0.8800
197 AHC 0.8799
198 LDC 0.8798
199 HL4 0.8797
200 ICB 0.8796
201 SHI 0.8795
202 HHH 0.8794
203 4PN 0.8791
204 EYJ 0.8790
205 HNL 0.8789
206 RP3 0.8788
207 3CR 0.8785
208 DXP 0.8785
209 TYE 0.8783
210 B2Y 0.8783
211 92K 0.8782
212 RUY 0.8782
213 TOH 0.8782
214 KDG 0.8782
215 NIY 0.8781
216 27L 0.8781
217 GBN 0.8781
218 PBA 0.8778
219 2B4 0.8778
220 CXP 0.8778
221 HPP 0.8778
222 MXD 0.8778
223 MQB 0.8773
224 N2Y 0.8772
225 BWD 0.8772
226 SAF 0.8771
227 DE3 0.8768
228 XIZ 0.8767
229 TSS 0.8764
230 VXX 0.8764
231 DEZ 0.8764
232 T2D 0.8761
233 OMD 0.8760
234 EQW 0.8759
235 A5E 0.8759
236 7ZL 0.8759
237 XI7 0.8755
238 HC4 0.8754
239 AVI 0.8753
240 1PS 0.8753
241 IOP 0.8751
242 JG8 0.8750
243 OGA 0.8749
244 HSX 0.8747
245 K80 0.8746
246 CIR 0.8745
247 CK2 0.8744
248 XDE 0.8744
249 ALE 0.8744
250 4TP 0.8743
251 PRO GLY 0.8741
252 L99 0.8740
253 W29 0.8739
254 DTE 0.8738
255 PO6 0.8738
256 HHI 0.8738
257 CH8 0.8734
258 11X 0.8733
259 PH3 0.8733
260 4FP 0.8733
261 S2P 0.8732
262 M72 0.8731
263 3QM 0.8730
264 A9O 0.8730
265 IWD 0.8724
266 P4F 0.8723
267 5DS 0.8723
268 AHN 0.8720
269 256 0.8720
270 TAG 0.8719
271 N3W 0.8716
272 7UC 0.8716
273 KPV 0.8715
274 0A1 0.8714
275 DYT 0.8713
276 ABF 0.8712
277 SV4 0.8711
278 PBN 0.8708
279 E8U 0.8708
280 GWM 0.8707
281 M3Q 0.8701
282 THM 0.8700
283 XEN 0.8700
284 DHZ 0.8699
285 LFC 0.8699
286 F31 0.8698
287 CTN 0.8698
288 9W5 0.8698
289 FPL 0.8695
290 OOG 0.8694
291 HX8 0.8694
292 B09 0.8693
293 MJ5 0.8693
294 TPO 0.8689
295 MP5 0.8687
296 DIR 0.8685
297 BTM 0.8682
298 LLT 0.8681
299 B4O 0.8680
300 5RP 0.8678
301 791 0.8676
302 CTD 0.8674
303 7Q1 0.8672
304 PMF 0.8670
305 AFS 0.8667
306 R9G 0.8666
307 TMG 0.8663
308 HJH 0.8662
309 LL2 0.8661
310 GLO 0.8660
311 PAU 0.8660
312 M3H 0.8658
313 1QP 0.8656
314 H7S 0.8655
315 R1P 0.8654
316 D1G 0.8652
317 X6P 0.8651
318 LTT 0.8651
319 6QF 0.8642
320 QUS 0.8638
321 MTL 0.8635
322 F63 0.8635
323 ZZU 0.8635
324 ARG 0.8634
325 FTV 0.8631
326 LX1 0.8631
327 ZEB 0.8631
328 23J 0.8631
329 URI 0.8627
330 RP5 0.8626
331 D5X 0.8624
332 E4P 0.8623
333 AAN 0.8620
334 1ZC 0.8618
335 HNM 0.8614
336 0BP 0.8610
337 1SS 0.8609
338 5JT 0.8602
339 9PL 0.8600
340 XXG 0.8595
341 B86 0.8595
342 RES 0.8594
343 DZA 0.8593
344 7R4 0.8593
345 RA7 0.8591
346 IVL 0.8588
347 YIH 0.8587
348 S46 0.8583
349 MCY 0.8582
350 ANC 0.8582
351 Q9Z 0.8579
352 MUK 0.8578
353 SZ7 0.8578
354 5WZ 0.8576
355 TR7 0.8575
356 DAL DAL 0.8575
357 ZME 0.8573
358 I5A 0.8573
359 IC9 0.8572
360 S8V 0.8572
361 5O5 0.8567
362 STX 0.8566
363 7MW 0.8565
364 3BU 0.8564
365 KW8 0.8559
366 BRD 0.8559
367 TYU 0.8558
368 3PO 0.8556
369 BL0 0.8555
370 LPK 0.8548
371 0DN 0.8544
372 LPB 0.8534
373 CCB 0.8525
374 0QA 0.8520
Ligand no: 3; Ligand: M12; Similar ligands found: 17
No: Ligand Similarity coefficient
1 GC7 0.9414
2 OKP 0.9075
3 8AC 0.9069
4 U4G 0.9060
5 Q9C 0.9047
6 XS6 0.8990
7 DE1 0.8937
8 5D4 0.8926
9 DXJ 0.8812
10 5UF 0.8772
11 KAP 0.8767
12 CBH 0.8747
13 SPM 0.8731
14 BOW 0.8719
15 ZE7 0.8633
16 N8C 0.8620
17 HXD 0.8540
Similar Binding Sites (Proteins are less than 50% similar to leader) APoc FAQ
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