Receptor
PDB id Resolution Class Description Source Keywords
1yqs 1.05 Å EC: 3.4.16.4 INHIBITION OF THE R61 DD-PEPTIDASE BY N-BENZOYL-BETA-SULTAM STREPTOMYCES SP. CELL WELL BIOSYNTHESIS BETA-LACTAM BETA-SULTAM PEPTIDASESULFONYLATION HYDROLASE
Ref.: INACTIVATION OF BACTERIAL DD-PEPTIDASE BY BETA-SULT BIOCHEMISTRY V. 44 7738 2005
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
BSA A:400;
A:401;
 Valid;
Valid;
 none;
none;
 submit data
229.253 C9 H11 N O4 S c1ccc...
GOL A:500;
A:502;
 Invalid;
Invalid;
 none;
none;
 submit data
92.094 C3 H8 O3 C(C(C...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1YQS 1.05 Å EC: 3.4.16.4 INHIBITION OF THE R61 DD-PEPTIDASE BY N-BENZOYL-BETA-SULTAM STREPTOMYCES SP. CELL WELL BIOSYNTHESIS BETA-LACTAM BETA-SULTAM PEPTIDASESULFONYLATION HYDROLASE
Ref.: INACTIVATION OF BACTERIAL DD-PEPTIDASE BY BETA-SULT BIOCHEMISTRY V. 44 7738 2005
Members (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 8 families.
1 1IKI - REY C12 H21 N3 O6 C[C@H](C(=....
2 1HVB - CEH C32 H42 N6 O13 S C[C@H](C(=....
3 1PW1 - HEL C17 H25 N4 O7 S CC1([C@@H]....
4 1YQS - BSA C9 H11 N O4 S c1ccc(cc1)....
5 1IKG - REX C15 H26 N4 O7 C[C@H](C(=....
70% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 8 families.
1 1IKI - REY C12 H21 N3 O6 C[C@H](C(=....
2 1HVB - CEH C32 H42 N6 O13 S C[C@H](C(=....
3 1PW1 - HEL C17 H25 N4 O7 S CC1([C@@H]....
4 1YQS - BSA C9 H11 N O4 S c1ccc(cc1)....
5 1IKG - REX C15 H26 N4 O7 C[C@H](C(=....
50% Homology Family (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 7 families.
1 1IKI - REY C12 H21 N3 O6 C[C@H](C(=....
2 1HVB - CEH C32 H42 N6 O13 S C[C@H](C(=....
3 1PW1 - HEL C17 H25 N4 O7 S CC1([C@@H]....
4 1YQS - BSA C9 H11 N O4 S c1ccc(cc1)....
5 1IKG - REX C15 H26 N4 O7 C[C@H](C(=....
6 3WWX - DIA C8 H20 N2 C(CCCCN)CC....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: BSA; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 BSA 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: BSA; Similar ligands found: 439
No: Ligand Similarity coefficient
1 GHQ 0.9840
2 EYJ 0.9588
3 EYY 0.9439
4 IJ6 0.9412
5 0QA 0.9400
6 27K 0.9373
7 XI7 0.9371
8 HL6 0.9331
9 5PV 0.9293
10 KYN 0.9287
11 KPV 0.9285
12 8YH 0.9267
13 HNM 0.9261
14 0V7 0.9247
15 I2E 0.9245
16 HPK 0.9235
17 IJ1 0.9234
18 4BX 0.9228
19 HPX 0.9228
20 TRP 0.9221
21 D1G 0.9210
22 S8P 0.9206
23 IJ4 0.9191
24 BZQ 0.9190
25 5TO 0.9189
26 RDV 0.9182
27 JKK 0.9176
28 SAZ 0.9167
29 EQA 0.9162
30 DBE 0.9156
31 11X 0.9155
32 9BF 0.9152
33 37E 0.9150
34 DTR 0.9150
35 JGY 0.9148
36 52F 0.9147
37 5WN 0.9144
38 PHE 0.9142
39 5LI 0.9140
40 LPA 0.9140
41 0V8 0.9138
42 3VW 0.9136
43 D53 0.9130
44 JF5 0.9128
45 GNR 0.9125
46 4TB 0.9117
47 EYV 0.9117
48 7HV 0.9115
49 YOF 0.9113
50 GO8 0.9111
51 3EB 0.9111
52 ENO 0.9110
53 8XL 0.9104
54 RB7 0.9103
55 M5E 0.9100
56 36M 0.9089
57 SZA 0.9087
58 HPZ 0.9087
59 NAL 0.9086
60 LFQ 0.9080
61 6MW 0.9079
62 6C8 0.9071
63 4ZD 0.9070
64 F63 0.9070
65 ZE7 0.9068
66 BVS 0.9067
67 ITW 0.9067
68 SB7 0.9061
69 PRO GLY 0.9060
70 P93 0.9059
71 P1J 0.9057
72 MD6 0.9054
73 Z70 0.9052
74 MFY 0.9051
75 3KJ 0.9048
76 6C5 0.9047
77 6N4 0.9046
78 1PS 0.9043
79 3D3 0.9041
80 5F8 0.9039
81 0OM 0.9034
82 DI9 0.9032
83 BZM 0.9032
84 1HR 0.9032
85 LL1 0.9025
86 CT0 0.9020
87 6C9 0.9019
88 4Z9 0.9017
89 6C4 0.9014
90 IOP 0.9012
91 5LD 0.9011
92 ZIP 0.9009
93 DA2 0.9002
94 DTY 0.9001
95 Q06 0.9000
96 3IB 0.8999
97 VM1 0.8997
98 1AJ 0.8997
99 4Z0 0.8993
100 1VK 0.8989
101 0NX 0.8984
102 I58 0.8983
103 OJD 0.8983
104 RLG 0.8980
105 LTN 0.8978
106 5FL 0.8977
107 N18 0.8971
108 D2G 0.8970
109 8EU 0.8969
110 3CX 0.8967
111 E9S 0.8962
112 S0A 0.8962
113 NFZ 0.8960
114 KLS 0.8958
115 SYE 0.8957
116 NK5 0.8956
117 EGV 0.8954
118 DTB 0.8950
119 PBN 0.8949
120 DPN 0.8948
121 78Y 0.8945
122 API 0.8943
123 5AD 0.8943
124 CUQ 0.8942
125 7KE 0.8940
126 N9M 0.8938
127 NIY 0.8936
128 XRS 0.8935
129 D3G 0.8935
130 5DL 0.8932
131 0OY 0.8931
132 HLP 0.8931
133 6FG 0.8929
134 3H2 0.8928
135 PMM 0.8927
136 ARG 0.8924
137 S0F 0.8923
138 EUH 0.8923
139 6L6 0.8922
140 657 0.8921
141 5DS 0.8920
142 AVA 0.8919
143 4I8 0.8919
144 4OG 0.8917
145 848 0.8915
146 795 0.8911
147 NFA 0.8911
148 X6W 0.8907
149 TYR 0.8905
150 FT6 0.8904
151 PPT 0.8903
152 JZA 0.8899
153 AZM 0.8896
154 GXG 0.8895
155 HSA 0.8895
156 LEL 0.8890
157 HDI 0.8889
158 9UL 0.8884
159 4FP 0.8883
160 TCR 0.8877
161 M5H 0.8877
162 PUE 0.8876
163 DAH 0.8876
164 HXY 0.8873
165 3GZ 0.8873
166 2FX 0.8871
167 BNL 0.8871
168 PQT 0.8869
169 1Q1 0.8866
170 3VQ 0.8864
171 H4B 0.8864
172 U7E 0.8861
173 4YZ 0.8855
174 ZIQ 0.8855
175 BL0 0.8855
176 0LO 0.8854
177 Q04 0.8853
178 PPY 0.8852
179 LL2 0.8851
180 TOH 0.8849
181 92G 0.8846
182 PTB 0.8845
183 2L1 0.8845
184 GO2 0.8845
185 HH6 0.8845
186 PZX 0.8844
187 GGG 0.8843
188 PAU 0.8842
189 5F5 0.8841
190 D4G 0.8836
191 HA6 0.8836
192 3C5 0.8834
193 S0B 0.8834
194 TMG 0.8834
195 XRX 0.8833
196 R8Y 0.8832
197 4AU 0.8830
198 22F 0.8829
199 L1T 0.8826
200 SX2 0.8826
201 2D2 0.8825
202 3XH 0.8825
203 ENG 0.8825
204 78U 0.8824
205 C4E 0.8824
206 C1E 0.8824
207 96Z 0.8824
208 3IL 0.8824
209 QH3 0.8822
210 DBS 0.8822
211 AMR 0.8818
212 HBI 0.8818
213 L22 0.8817
214 3IP 0.8816
215 4FF 0.8816
216 SNV 0.8816
217 SB9 0.8814
218 0A1 0.8813
219 F90 0.8813
220 JMG 0.8812
221 C0W 0.8811
222 XCG 0.8810
223 B15 0.8806
224 KF5 0.8806
225 RPN 0.8805
226 GNW 0.8804
227 ODK 0.8804
228 HNK 0.8803
229 7PJ 0.8802
230 AUV 0.8802
231 WA2 0.8801
232 MGB 0.8799
233 FHC 0.8797
234 1ER 0.8796
235 DHC 0.8792
236 Y4L 0.8791
237 KLE 0.8791
238 492 0.8790
239 8Y7 0.8790
240 BVA 0.8787
241 OA1 0.8784
242 SVG 0.8784
243 X48 0.8782
244 IYR 0.8782
245 CTE 0.8781
246 D8Q 0.8777
247 RKV 0.8774
248 XDK 0.8770
249 PHQ ALA 0.8769
250 B41 0.8769
251 S7G 0.8769
252 6FB 0.8769
253 SKF 0.8768
254 3SU 0.8767
255 P4F 0.8765
256 D1Y 0.8764
257 TX4 0.8762
258 TPM 0.8761
259 EWG 0.8761
260 K80 0.8761
261 ASE 0.8760
262 3GC 0.8760
263 G30 0.8760
264 ZZA 0.8760
265 YE6 0.8759
266 MP5 0.8759
267 JOV 0.8757
268 MXD 0.8756
269 2UD 0.8756
270 L5D 0.8754
271 GAE 0.8753
272 HF2 0.8752
273 ZON 0.8752
274 GCO 0.8751
275 4PN 0.8749
276 EN1 0.8749
277 GXD 0.8747
278 60L 0.8746
279 FCD 0.8745
280 HNL 0.8743
281 M28 0.8743
282 FCW 0.8743
283 IWT 0.8741
284 IQQ 0.8740
285 QIV 0.8739
286 22T 0.8736
287 LZ5 0.8732
288 A98 0.8731
289 HX4 0.8731
290 RA7 0.8731
291 8CC 0.8730
292 5RP 0.8729
293 GZ2 0.8729
294 1L5 0.8729
295 LXP 0.8728
296 3S9 0.8727
297 6FR 0.8726
298 REG 0.8726
299 F91 0.8725
300 7R4 0.8724
301 MMJ 0.8723
302 CC5 0.8722
303 2LW 0.8722
304 FZM 0.8722
305 C82 0.8719
306 49P 0.8717
307 ING 0.8714
308 363 0.8713
309 SNR 0.8713
310 N9J 0.8711
311 HL4 0.8709
312 RES 0.8708
313 EVF 0.8708
314 4AF 0.8707
315 FHV 0.8707
316 B5A 0.8705
317 4NP 0.8705
318 4TP 0.8703
319 0A9 0.8701
320 7O4 0.8700
321 S1D 0.8699
322 C0H 0.8697
323 R20 0.8696
324 E0O 0.8696
325 MJW 0.8694
326 5SP 0.8693
327 IC9 0.8692
328 2JX 0.8692
329 30G 0.8692
330 T03 0.8691
331 A51 0.8690
332 PA5 0.8690
333 ALE 0.8685
334 HCI 0.8684
335 A6Z 0.8683
336 5TZ 0.8683
337 61M 0.8681
338 5GT 0.8681
339 AOY 0.8681
340 IPO 0.8680
341 7N8 0.8680
342 M25 0.8675
343 AOT 0.8674
344 5ER 0.8674
345 GJG 0.8672
346 BP7 0.8671
347 DTE 0.8671
348 7PS 0.8669
349 TR7 0.8668
350 SOJ 0.8668
351 35K 0.8666
352 MLY 0.8664
353 9PL 0.8661
354 6PG 0.8660
355 ILO 0.8659
356 MPV 0.8658
357 9JH 0.8657
358 JSX 0.8657
359 G14 0.8657
360 M2C 0.8655
361 4NS 0.8655
362 AZY 0.8654
363 TZP 0.8653
364 Q4G 0.8652
365 EQW 0.8648
366 536 0.8647
367 LG6 0.8647
368 DEW 0.8646
369 A9B 0.8646
370 HRG 0.8645
371 Q5M 0.8645
372 BZS 0.8644
373 XIF XYP 0.8642
374 MES 0.8640
375 BXS 0.8638
376 H2B 0.8634
377 8CV 0.8634
378 DED 0.8634
379 GVY 0.8631
380 1A7 0.8630
381 833 0.8629
382 AHN 0.8628
383 MMS 0.8627
384 9VQ 0.8627
385 EUE 0.8626
386 XYP XIF 0.8624
387 CXP 0.8624
388 G6P 0.8622
389 5B2 0.8621
390 CS2 0.8618
391 28A 0.8617
392 0K7 0.8614
393 VBC 0.8613
394 E3X 0.8612
395 P3S 0.8610
396 BZJ 0.8610
397 TIA 0.8608
398 0BP 0.8607
399 5O6 0.8606
400 NNH 0.8606
401 YF3 0.8603
402 AGP 0.8603
403 5H6 0.8602
404 IBP 0.8601
405 3GV 0.8601
406 J4K 0.8599
407 EAT 0.8598
408 M3B 0.8598
409 PML 0.8597
410 0SY 0.8597
411 HC4 0.8592
412 TCA 0.8592
413 ATX 0.8592
414 6ZX 0.8590
415 26P 0.8589
416 EEK 0.8587
417 H7S 0.8586
418 PFF 0.8585
419 M6R 0.8584
420 ALY 0.8578
421 G6Q 0.8576
422 CIR 0.8576
423 5E5 0.8574
424 4Z1 0.8573
425 EXR 0.8572
426 G8V 0.8570
427 NRG 0.8568
428 1G9 0.8563
429 SZ7 0.8559
430 ZEC 0.8556
431 CWP 0.8553
432 QR2 0.8552
433 STX 0.8549
434 PPN 0.8544
435 4LW 0.8540
436 FK8 0.8527
437 BG6 0.8521
438 CH9 0.8521
439 L03 0.8517
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1YQS; Ligand: BSA; 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: 1yqs.bio1) has 34 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 1YQS; Ligand: BSA; 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: 1yqs.bio1) has 34 residues
No: Leader PDB Ligand Sequence Similarity
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