Receptor
PDB id Resolution Class Description Source Keywords
6nvu 2.5 Å EC: 3.5.2.6 CRYSTAL STRUCTURE OF TLA-1 EXTENDED SPECTRUM BETA-LACTAMASE WITH CLAVULANIC ACID ESCHERICHIA COLI LACTAMASE ANTIBIOTIC RESISTANCE HYDROLASE HYDROLASE-ANTICOMPLEX
Ref.: THE CRYSTAL STRUCTURE OF ESBL TLA-1 IN COMPLEX WITH CLAVULANIC ACID REVEALS A SECOND ACYLATION SITE. BIOCHEM.BIOPHYS.RES.COMMUN. V. 522 545 2020
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ACT A:302;
A:303;
A:304;
 Invalid;
Invalid;
Invalid;
 none;
none;
none;
 submit data
59.044 C2 H3 O2 CC(=O...
J01 A:311;
A:310;
 Invalid;
Valid;
 none;
none;
 submit data
199.161 C8 H9 N O5 C1[C@...
CL A:307;
A:306;
 Invalid;
Invalid;
 none;
none;
 submit data
35.453 Cl [Cl-]
SO4 A:301;
 Invalid;
 none;
 submit data
96.063 O4 S [O-]S...
L4A A:308;
 Invalid;
 none;
 submit data
201.177 C8 H11 N O5 C(CO)...
NA A:309;
 Part of Protein;
 none;
 submit data
22.99 Na [Na+]
TEM A:305;
 Invalid;
 none;
 submit data
157.167 C7 H11 N O3 C(C=O...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
6PQ8 2.2 Å EC: 3.5.2.6 CRYSTAL STRUCTURE OF TLA-1 S70G EXTENDED SPECTRUM BETA-LACTA COMPLEX WITH CLAVULANIC ACID ESCHERICHIA COLI LACTAMASE ANTIBIOTIC RESISTANCE HYDROLASE HYDROLASE-HYDRINHIBITOR COMPLEX
Ref.: THE CRYSTAL STRUCTURE OF ESBL TLA-1 IN COMPLEX WITH CLAVULANIC ACID REVEALS A SECOND ACYLATION SITE. BIOCHEM.BIOPHYS.RES.COMMUN. V. 522 545 2020
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 48 families.
1 6NVU - J01 C8 H9 N O5 C1[C@@H]2N....
2 6PQ8 - J01 C8 H9 N O5 C1[C@@H]2N....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 41 families.
1 6NVU - J01 C8 H9 N O5 C1[C@@H]2N....
2 6PQ8 - J01 C8 H9 N O5 C1[C@@H]2N....
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 23 families.
1 6NVU - J01 C8 H9 N O5 C1[C@@H]2N....
2 6PQ8 - J01 C8 H9 N O5 C1[C@@H]2N....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: J01; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 J01 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: J01; Similar ligands found: 295
No: Ligand Similarity coefficient
1 CIT 0.9145
2 URC 0.9125
3 D07 0.9116
4 FLC 0.9095
5 40H 0.9094
6 ZZ8 0.9091
7 FBG 0.9070
8 UAN 0.9069
9 TRC 0.9063
10 NTM 0.9060
11 2CG 0.9059
12 PX7 0.9049
13 GLY PRO 0.9045
14 TVP 0.9042
15 60Q 0.9032
16 HJP 0.9024
17 INE 0.9024
18 QX4 0.9023
19 HCA 0.9007
20 4HC 0.9003
21 GZ8 0.8996
22 OTD 0.8994
23 GUN 0.8994
24 XAN 0.8991
25 9DG 0.8990
26 Z5P 0.8981
27 20J 0.8981
28 8TX 0.8979
29 HLD 0.8977
30 F12 0.8975
31 QAS 0.8973
32 B62 0.8973
33 VOH 0.8972
34 KIB 0.8972
35 0GY 0.8968
36 GJS 0.8968
37 4TE 0.8966
38 GM7 0.8965
39 TRA 0.8963
40 CCB 0.8961
41 2MN 0.8958
42 DQU 0.8958
43 GLY LEU 0.8946
44 K2P 0.8946
45 VNL 0.8946
46 QAT 0.8942
47 NID 0.8931
48 M1Q 0.8930
49 680 0.8928
50 NTC 0.8927
51 YQA 0.8925
52 XQK 0.8924
53 KYA 0.8924
54 0GZ 0.8923
55 QQQ 0.8920
56 LT8 0.8919
57 LSA 0.8918
58 AIN 0.8914
59 OXC 0.8913
60 6VD 0.8912
61 X09 0.8908
62 NGO 0.8904
63 8XQ 0.8900
64 M0Q 0.8898
65 AME 0.8897
66 NCD 0.8891
67 4KL 0.8880
68 KAI 0.8879
69 44V 0.8879
70 PHT 0.8877
71 KLW 0.8873
72 Q6T 0.8869
73 7VS 0.8867
74 2ZQ 0.8867
75 9MG 0.8863
76 KJY 0.8863
77 II6 0.8861
78 QPR 0.8860
79 GNL 0.8857
80 NSG 0.8857
81 JXW 0.8856
82 ICT 0.8855
83 MS9 0.8854
84 MMA 0.8854
85 AKH 0.8850
86 6XI 0.8847
87 7ZE 0.8845
88 M5K 0.8842
89 TWO 0.8838
90 FRU 0.8838
91 UEG 0.8837
92 AJ2 0.8836
93 KIA 0.8835
94 5VJ 0.8835
95 NGT 0.8833
96 NQ 0.8830
97 Q71 0.8829
98 HLZ 0.8829
99 DBJ 0.8828
100 PCV 0.8821
101 XHP 0.8821
102 V6F 0.8820
103 329 0.8818
104 B55 0.8817
105 BTY 0.8815
106 5JQ 0.8815
107 PRZ 0.8815
108 DIU 0.8815
109 FA0 0.8810
110 PE0 0.8805
111 XAZ 0.8804
112 VK3 0.8800
113 J9W 0.8800
114 CKX 0.8799
115 UNC 0.8798
116 PXL 0.8797
117 GLC 0.8796
118 GT0 0.8793
119 6ME 0.8793
120 MIC 0.8793
121 NLG 0.8792
122 OTW 0.8791
123 MUA 0.8790
124 HQD 0.8788
125 5WY 0.8787
126 I3A 0.8786
127 EJZ 0.8782
128 RXA 0.8782
129 H6B 0.8782
130 JKZ 0.8781
131 N7P 0.8781
132 5NS 0.8780
133 AZ8 0.8779
134 75K 0.8779
135 SXS 0.8778
136 0FO 0.8778
137 TNF 0.8777
138 42C 0.8776
139 Q24 0.8774
140 M0W 0.8773
141 ENL 0.8773
142 Q7A 0.8772
143 7B4 0.8772
144 3TJ 0.8771
145 HHT 0.8770
146 44W 0.8770
147 ATH 0.8768
148 QBK 0.8767
149 I6G 0.8765
150 FYU 0.8764
151 MVN 0.8760
152 PDC 0.8758
153 2AK 0.8755
154 A65 0.8752
155 1XM 0.8751
156 APZ 0.8751
157 JR2 0.8750
158 MEW 0.8750
159 3MG 0.8748
160 C2U 0.8748
161 FSW 0.8748
162 DOB 0.8747
163 M6N 0.8747
164 141 0.8747
165 AQO 0.8746
166 FOT 0.8746
167 S3B 0.8744
168 YH7 0.8742
169 5NU 0.8741
170 IJZ 0.8738
171 DOR 0.8736
172 5JL 0.8736
173 AZA 0.8733
174 C2Y 0.8733
175 X1E 0.8728
176 LGC 0.8727
177 AZG 0.8725
178 2J9 0.8725
179 LZ2 0.8723
180 BGC 0.8721
181 1U1 0.8720
182 DNC 0.8720
183 5CU 0.8718
184 X8D 0.8712
185 JXN 0.8712
186 SRO 0.8710
187 2LY 0.8710
188 6AP 0.8710
189 BOA 0.8710
190 IGA 0.8709
191 HH5 0.8709
192 0CU 0.8703
193 M1E 0.8703
194 MO8 0.8701
195 3C1 0.8699
196 5PX 0.8698
197 4ME 0.8697
198 3E2 0.8694
199 290 0.8692
200 DX4 0.8691
201 A2F 0.8690
202 6BL 0.8690
203 DNA 0.8690
204 PH2 0.8689
205 LDR 0.8689
206 M3S 0.8688
207 HHR 0.8687
208 PRF 0.8687
209 CTS 0.8687
210 MAN 0.8687
211 12B 0.8683
212 0P6 0.8683
213 BHA 0.8682
214 5OB 0.8678
215 2EC 0.8678
216 BCP 0.8677
217 WOO 0.8677
218 GLA 0.8677
219 SR4 0.8676
220 S2T 0.8675
221 8MO 0.8675
222 GCS 0.8673
223 GAL 0.8673
224 B5D 0.8671
225 BK9 0.8670
226 9AP 0.8670
227 HNQ 0.8669
228 PD2 0.8665
229 CKA 0.8664
230 UFO 0.8664
231 SYA 0.8664
232 G3F 0.8664
233 1PL 0.8664
234 SLC 0.8661
235 7NI 0.8660
236 4M0 0.8658
237 FLV 0.8658
238 CFP 0.8657
239 0W8 0.8657
240 4TU 0.8656
241 8IG 0.8655
242 FDB 0.8653
243 SHG 0.8653
244 ODO 0.8652
245 3C2 0.8650
246 DRL 0.8649
247 7HQ 0.8649
248 40F 0.8648
249 AMG 0.8647
250 ORO 0.8646
251 S7B 0.8642
252 5NE 0.8642
253 PQK 0.8639
254 NAG 0.8636
255 PXM 0.8635
256 AW5 0.8632
257 7MX 0.8631
258 F69 0.8631
259 2FY 0.8625
260 M1H 0.8622
261 SIF 0.8622
262 IPM 0.8617
263 MVL 0.8617
264 PYQ 0.8616
265 OW4 0.8615
266 H5B 0.8609
267 CLZ 0.8607
268 4MU 0.8604
269 7FF 0.8604
270 GTZ 0.8600
271 Q77 0.8599
272 LTM 0.8599
273 GDL 0.8599
274 MBG 0.8596
275 GV9 0.8596
276 NZ2 0.8593
277 NOJ 0.8592
278 M5N 0.8590
279 495 0.8589
280 B53 0.8579
281 NVU 0.8572
282 GYP 0.8571
283 67X 0.8571
284 MT5 0.8569
285 MHK 0.8568
286 PEY 0.8563
287 06B 0.8558
288 BDP 0.8558
289 AH8 0.8548
290 A13 0.8547
291 OVM 0.8545
292 G1P 0.8542
293 49N 0.8542
294 9R5 0.8534
295 8GK 0.8517
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 6PQ8; Ligand: J01; 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: 6pq8.bio1) has 18 residues
No: Leader PDB Ligand Sequence Similarity
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