Receptor
PDB id Resolution Class Description Source Keywords
1IKI 1.25 Å EC: 3.4.16.4 COMPLEX OF STREPTOMYCES R61 DD-PEPTIDASE WITH THE PRODUCTS O SPECIFIC PEPTIDOGLYCAN SUBSTRATE FRAGMENT STREPTOMYCES SP. PRODUCTS COMPLEX PEPTIDOGLYCAN PENICILLIN BINDING PROTEINHYDROLASE
Ref.: STRUCTURES OF TWO KINETIC INTERMEDIATES REVEAL SPEC SPECIFICITY OF PENICILLIN-BINDING PROTEINS. J.MOL.BIOL. V. 322 111 2002
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
DAL A:500;
Valid;
none;
submit data
89.093 C3 H7 N O2 C[C@H...
REY A:400;
Valid;
none;
submit data
303.312 C12 H21 N3 O6 C[C@H...
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: DAL; Similar ligands found: 21
No: Ligand ECFP6 Tc MDL keys Tc
1 DAL 1 1
2 ALA 1 1
3 VAL 0.611111 0.882353
4 ALO 0.578947 0.789474
5 THR 0.578947 0.789474
6 HGY 0.5625 0.666667
7 DBB 0.526316 0.75
8 AKB 0.526316 0.75
9 ABA 0.526316 0.75
10 SKG 0.52381 0.833333
11 ILE 0.5 0.714286
12 LEU 0.5 0.681818
13 NVA 0.434783 0.652174
14 VAH 0.434783 0.6
15 FLA 0.428571 0.636364
16 C2N 0.428571 0.636364
17 CYS 0.428571 0.608696
18 DCY 0.428571 0.608696
19 HL5 0.407407 0.6
20 SKJ 0.407407 0.652174
21 I2M 0.4 0.6
Ligand no: 2; Ligand: REY; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 REY 1 1
2 REX 0.803571 0.97561
3 REZ 0.517857 0.825
Similar Ligands (3D)
Ligand no: 1; Ligand: DAL; Similar ligands found: 321
No: Ligand Similarity coefficient
1 PYR 1.0000
2 OXD 1.0000
3 HBS 1.0000
4 ALQ 1.0000
5 LAC 1.0000
6 2OP 1.0000
7 NIS 1.0000
8 OXM 1.0000
9 BUO 1.0000
10 PYM 1.0000
11 OXL 1.0000
12 5Y9 1.0000
13 HBR 0.9996
14 NAK 0.9981
15 TF4 0.9854
16 03W 0.9826
17 DGY 0.9826
18 HIU 0.9804
19 2RA 0.9785
20 DSN 0.9783
21 GLY 0.9737
22 1AC 0.9737
23 DXX 0.9720
24 AOA 0.9683
25 FAH 0.9678
26 KG7 0.9675
27 DE2 0.9655
28 GLV 0.9655
29 HUI 0.9649
30 F50 0.9635
31 PPI 0.9624
32 BU4 0.9623
33 F3V 0.9621
34 2KT 0.9618
35 NIE 0.9617
36 3OH 0.9614
37 HVB 0.9613
38 GOA 0.9609
39 3MT 0.9605
40 DMI 0.9602
41 AGU 0.9596
42 HAE 0.9592
43 MB3 0.9590
44 ALF 0.9584
45 39J 0.9581
46 BAL 0.9574
47 TAY 0.9560
48 3PY 0.9560
49 MGX 0.9558
50 SMB 0.9557
51 BUA 0.9554
52 MLA 0.9550
53 NHY 0.9541
54 SER 0.9540
55 MMZ 0.9540
56 B20 0.9537
57 SAR 0.9537
58 3ZS 0.9530
59 DTI 0.9529
60 BAQ 0.9528
61 4AX 0.9528
62 BNZ 0.9520
63 2AI 0.9520
64 HOW 0.9518
65 AKR 0.9512
66 0PY 0.9507
67 3TR 0.9506
68 BMD 0.9503
69 9A4 0.9502
70 P1R 0.9496
71 1MZ 0.9494
72 61G 0.9482
73 KSW 0.9479
74 HSL 0.9476
75 BUQ 0.9475
76 3HR 0.9470
77 GBL 0.9469
78 PPF 0.9461
79 TSZ 0.9460
80 A3B 0.9457
81 PHZ 0.9455
82 NMU 0.9452
83 6SP 0.9444
84 2A3 0.9442
85 MR3 0.9438
86 2MZ 0.9433
87 5MP 0.9433
88 4MZ 0.9433
89 MLI 0.9432
90 HLT 0.9423
91 R3W 0.9422
92 3HL 0.9420
93 1CB 0.9419
94 PXO 0.9406
95 ATO 0.9401
96 BRP 0.9398
97 MLM 0.9389
98 3GR 0.9387
99 ATQ 0.9374
100 3BB 0.9373
101 PZO 0.9364
102 XAP 0.9360
103 EGD 0.9351
104 9PO 0.9348
105 C5J 0.9346
106 2A1 0.9342
107 AMT 0.9339
108 ETF 0.9338
109 HV2 0.9331
110 BUB 0.9327
111 LGA 0.9327
112 GOL 0.9326
113 TRI 0.9326
114 IPH 0.9322
115 HYN 0.9320
116 HRZ 0.9317
117 IMD 0.9307
118 HUH 0.9302
119 L60 0.9299
120 MEU 0.9296
121 DMG 0.9291
122 7EX 0.9288
123 5KX 0.9286
124 MTG 0.9286
125 SLP 0.9282
126 V1L 0.9280
127 MRY 0.9279
128 CP2 0.9259
129 23W 0.9256
130 4AP 0.9255
131 76X 0.9251
132 2AP 0.9248
133 BXA 0.9247
134 A2Q 0.9245
135 L89 0.9245
136 2IM 0.9245
137 J3K 0.9244
138 MZY 0.9241
139 3AP 0.9241
140 IVA 0.9241
141 93Q 0.9237
142 MBN 0.9235
143 HVK 0.9224
144 CHT 0.9224
145 CAQ 0.9223
146 JZ6 0.9221
147 JZ0 0.9220
148 TCV 0.9217
149 DTL 0.9217
150 2HA 0.9216
151 GXV 0.9215
152 AAE 0.9215
153 FP2 0.9215
154 OXE 0.9212
155 1AN 0.9208
156 1BP 0.9201
157 E60 0.9199
158 2AF 0.9199
159 8CL 0.9199
160 WOT 0.9198
161 LER 0.9196
162 24T 0.9194
163 93B 0.9193
164 GXE 0.9189
165 938 0.9185
166 8LG 0.9174
167 XIX 0.9172
168 92Z 0.9163
169 HAI 0.9163
170 HHN 0.9161
171 CXL 0.9158
172 CYH 0.9158
173 4XX 0.9158
174 192 0.9154
175 PIH 0.9148
176 3CL 0.9145
177 MZ0 0.9137
178 2CH 0.9127
179 ES3 0.9120
180 ITU 0.9118
181 J1Z 0.9117
182 HTS 0.9104
183 BEW 0.9103
184 YAN 0.9101
185 TTO 0.9101
186 FW5 0.9098
187 PRI 0.9095
188 BYZ 0.9094
189 CEJ 0.9090
190 TMZ 0.9089
191 1SP 0.9078
192 P2D 0.9078
193 DCD 0.9075
194 280 0.9060
195 HSW 0.9056
196 DPR 0.9054
197 3ZQ 0.9049
198 FMS 0.9044
199 8FH 0.9040
200 6X8 0.9034
201 HGW 0.9030
202 PYZ 0.9029
203 2HE 0.9020
204 278 0.9020
205 SSN 0.9015
206 LG3 0.9014
207 PRS 0.9011
208 RCO 0.9007
209 D2P 0.9005
210 NVI 0.9002
211 CYT 0.9000
212 BAE 0.8996
213 40O 0.8994
214 HPY 0.8988
215 26D 0.8987
216 URA 0.8985
217 8GF 0.8978
218 TAU 0.8978
219 TFS 0.8978
220 TFB 0.8976
221 8X3 0.8973
222 TMT 0.8967
223 DUC 0.8963
224 2HP 0.8953
225 CRS 0.8952
226 25T 0.8952
227 ETM 0.8952
228 RP7 0.8952
229 LG5 0.8951
230 285 0.8943
231 H3M 0.8942
232 TAN 0.8939
233 4DX 0.8938
234 CNH 0.8918
235 BVF 0.8917
236 DTU 0.8914
237 HCS 0.8913
238 VSO 0.8912
239 PRO 0.8903
240 B3R 0.8902
241 FOA 0.8901
242 2PC 0.8899
243 P7I 0.8895
244 3CH 0.8887
245 1DH 0.8884
246 FCN 0.8880
247 ODV 0.8877
248 CIG 0.8874
249 PUT 0.8874
250 HSE 0.8865
251 03S 0.8862
252 IQ0 0.8861
253 JBN 0.8858
254 DTT 0.8853
255 KIV 0.8851
256 PYC 0.8849
257 M3T 0.8845
258 BVG 0.8844
259 MMU 0.8837
260 MSF 0.8836
261 HHQ 0.8835
262 TBU 0.8834
263 POA 0.8828
264 HGQ 0.8826
265 ICN 0.8825
266 MAK 0.8816
267 TB0 0.8814
268 2EZ 0.8810
269 9X7 0.8799
270 TMO 0.8791
271 YHO 0.8785
272 4H2 0.8782
273 BVC 0.8780
274 DCL 0.8770
275 ICC 0.8767
276 RSF 0.8767
277 NCM 0.8767
278 PAE 0.8755
279 HVQ 0.8754
280 9YL 0.8736
281 IDH 0.8730
282 1XX 0.8730
283 EDO 0.8723
284 FUS 0.8721
285 TP5 0.8718
286 FPO 0.8717
287 CP 0.8703
288 BF4 0.8702
289 GB 0.8702
290 3SY 0.8701
291 NOE 0.8695
292 SIN 0.8675
293 OSM 0.8668
294 284 0.8667
295 ECE 0.8667
296 2PA 0.8666
297 MMQ 0.8664
298 282 0.8660
299 4JN 0.8660
300 PO4 0.8656
301 SYN 0.8652
302 4CH 0.8648
303 2MH 0.8646
304 URF 0.8645
305 BML 0.8603
306 BRJ 0.8595
307 4JU 0.8592
308 1DU 0.8589
309 PCR 0.8580
310 TZZ 0.8575
311 NEQ 0.8575
312 HQE 0.8570
313 WBU 0.8567
314 ACT 0.8567
315 25R 0.8560
316 PXY 0.8550
317 DA1 0.8550
318 PLQ 0.8530
319 PYG 0.8523
320 LG4 0.8518
321 4HS 0.8510
Ligand no: 2; Ligand: REY; Similar ligands found: 0
No: Ligand Similarity coefficient
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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