Receptor
PDB id Resolution Class Description Source Keywords
3G34 1.31 Å EC: 3.5.2.6 CTX-M-9 CLASS A BETA-LACTAMASE COMPLEXED WITH COMPOUND 11 (1 ESCHERICHIA COLI CTX-M BETA-LACTAMASE MOLECULAR DOCKING FRAGMENT INHIBITOANTIBIOTIC RESISTANCE HYDROLASE/HYDROLASE INHIBITOR PLASMHYDROLASE-HYDROLASE INHIBITOR COMPLEX
Ref.: MOLECULAR DOCKING AND LIGAND SPECIFICITY IN FRAGMEN INHIBITOR DISCOVERY NAT.CHEM.BIOL. V. 5 358 2009
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
1CE A:1;
B:2;
B:3;
B:4;
 Valid;
Valid;
Valid;
Valid;
 none;
none;
none;
none;
 Ki = 1.1 mM
288.328 C12 H12 N6 O S C1CCc...
DMS A:9;
B:7;
B:8;
 Invalid;
Invalid;
Invalid;
 none;
none;
none;
 submit data
78.133 C2 H6 O S CS(=O...
PO4 A:6;
B:5;
 Invalid;
Invalid;
 none;
none;
 submit data
94.971 O4 P [O-]P...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
6BU3 1.15 Å EC: 3.5.2.6 CTX-M-27 BETA-LACTAMASE IN COMPLEX WITH A NON-COVALENT TETRA INHIBITOR ESCHERICHIA COLI TETRAZOLE INHIBITOR BETA-LACTAMASE ESBL HYDROLASE HYDROHYDROLASE INHIBITOR COMPLEX
Ref.: ANTIBACTERIAL SPECTRUM OF A TETRAZOLE-BASED REVERSI INHIBITOR OF SERINE BETA-LACTAMASES. ANTIMICROB. AGENTS V. 62 2018 CHEMOTHER.
Members (14)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 48 families.
1 6CYU - CE4 C14 H15 N5 O6 S2 CO/N=C(/c1....
2 5TWE - CAZ C17 H19 N5 O7 S2 CC(C)(C(=O....
3 4XXR - JSC C22 H17 N2 O6 Ru S CC1([C@@H]....
4 6MIA - 1CE C12 H12 N6 O S C1CCc2c(c3....
5 3G31 Ki = 1.3 mM GF1 C12 H15 N O4 C[C@@H](C(....
6 3G34 Ki = 1.1 mM 1CE C12 H12 N6 O S C1CCc2c(c3....
7 3HLW - CE3 C16 H17 N5 O7 S2 CC(=O)OCC1....
8 3G30 Ki = 3.1 mM G30 C11 H9 F2 N O3 c1cc(c(cc1....
9 6CYQ - CE4 C14 H15 N5 O6 S2 CO/N=C(/c1....
10 3HVF - PNK C16 H20 N2 O5 S CC1([C@@H]....
11 3G32 Ki = 0.194 mM 3G3 C11 H9 N5 O2 c1ccc2c(c1....
12 3G2Z Ki = 4.4 mM GZ2 C7 H9 N5 O C1CC(=CC(=....
13 6BU3 Ki = 0.28 uM 3GK C16 H10 F3 N7 O c1cc(cc(c1....
14 3G35 Ki = 0.021 mM F13 C14 H10 F N5 O c1cc(cc(c1....
70% Homology Family (15)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 41 families.
1 3BFF - FPM C12 H15 N O5 S C[C@H]([C@....
2 6CYU - CE4 C14 H15 N5 O6 S2 CO/N=C(/c1....
3 5TWE - CAZ C17 H19 N5 O7 S2 CC(C)(C(=O....
4 4XXR - JSC C22 H17 N2 O6 Ru S CC1([C@@H]....
5 6MIA - 1CE C12 H12 N6 O S C1CCc2c(c3....
6 3G31 Ki = 1.3 mM GF1 C12 H15 N O4 C[C@@H](C(....
7 3G34 Ki = 1.1 mM 1CE C12 H12 N6 O S C1CCc2c(c3....
8 3HLW - CE3 C16 H17 N5 O7 S2 CC(=O)OCC1....
9 3G30 Ki = 3.1 mM G30 C11 H9 F2 N O3 c1cc(c(cc1....
10 6CYQ - CE4 C14 H15 N5 O6 S2 CO/N=C(/c1....
11 3HVF - PNK C16 H20 N2 O5 S CC1([C@@H]....
12 3G32 Ki = 0.194 mM 3G3 C11 H9 N5 O2 c1ccc2c(c1....
13 3G2Z Ki = 4.4 mM GZ2 C7 H9 N5 O C1CC(=CC(=....
14 6BU3 Ki = 0.28 uM 3GK C16 H10 F3 N7 O c1cc(cc(c1....
15 3G35 Ki = 0.021 mM F13 C14 H10 F N5 O c1cc(cc(c1....
50% Homology Family (57)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 23 families.
1 5EOE - CIT C6 H8 O7 C(C(=O)O)C....
2 5EOO - CIT C6 H8 O7 C(C(=O)O)C....
3 6XJ8 Kd = 220 uM 8YF C12 H19 N3 O5 S [H]/N=C/NC....
4 6MEY Ki = 479 uM O5E C15 H14 N6 O c1ccc(cc1)....
5 6D15 Ki = 32.9 uM TWB C12 H13 O5 P Cc1cc2c(cc....
6 6D18 Ki = 1.4 uM GTV C12 H13 O5 P Cc1cc(c2c(....
7 6D17 Ki = 15.3 uM VKE C11 H9 O7 P c1c2c(cc3c....
8 6XD7 - ZZ7 C16 H21 N3 O5 S CC1([C@@H]....
9 6V1J - QNA C10 H9 B F O5 [B-]1([C@@....
10 6M7I Ki = 386 uM J84 C10 H7 Cl2 N7 c1cc(c(cc1....
11 5UJ3 - CE4 C14 H15 N5 O6 S2 CO/N=C(/c1....
12 6D16 Ki = 8.4 uM FUJ C11 H11 O6 P COc1ccc2c(....
13 6D19 Ki = 0.246 uM YKG C11 H10 Br O5 P Cc1cc2c(c(....
14 6MLL Ki = 239 uM N1G C17 H13 N7 O c1ccc(cc1)....
15 5UJ4 - SFR C12 H17 N O6 S C[C@H]([C@....
16 6MNP - 1CE C12 H12 N6 O S C1CCc2c(c3....
17 3BFF - FPM C12 H15 N O5 S C[C@H]([C@....
18 6B68 - 9F2 C18 H18 N8 O7 S3 CN1C(=NC(=....
19 6B6F - 9F2 C18 H18 N8 O7 S3 CN1C(=NC(=....
20 6B69 - 9F2 C18 H18 N8 O7 S3 CN1C(=NC(=....
21 6B6A - 9F2 C18 H18 N8 O7 S3 CN1C(=NC(=....
22 4QB8 - 1TE C16 H21 N3 O4 S2 C[C@@H]1[C....
23 6B6C - 9F2 C18 H18 N8 O7 S3 CN1C(=NC(=....
24 6B6D - 9F2 C18 H18 N8 O7 S3 CN1C(=NC(=....
25 3NY4 - SMX C18 H18 N6 O5 S2 Cn1c(nnn1)....
26 6B6E - 9F2 C18 H18 N8 O7 S3 CN1C(=NC(=....
27 6CYU - CE4 C14 H15 N5 O6 S2 CO/N=C(/c1....
28 5TWE - CAZ C17 H19 N5 O7 S2 CC(C)(C(=O....
29 4XXR - JSC C22 H17 N2 O6 Ru S CC1([C@@H]....
30 6MIA - 1CE C12 H12 N6 O S C1CCc2c(c3....
31 3G31 Ki = 1.3 mM GF1 C12 H15 N O4 C[C@@H](C(....
32 3G34 Ki = 1.1 mM 1CE C12 H12 N6 O S C1CCc2c(c3....
33 3HLW - CE3 C16 H17 N5 O7 S2 CC(=O)OCC1....
34 3G30 Ki = 3.1 mM G30 C11 H9 F2 N O3 c1cc(c(cc1....
35 6CYQ - CE4 C14 H15 N5 O6 S2 CO/N=C(/c1....
36 3HVF - PNK C16 H20 N2 O5 S CC1([C@@H]....
37 3G32 Ki = 0.194 mM 3G3 C11 H9 N5 O2 c1ccc2c(c1....
38 3G2Z Ki = 4.4 mM GZ2 C7 H9 N5 O C1CC(=CC(=....
39 6BU3 Ki = 0.28 uM 3GK C16 H10 F3 N7 O c1cc(cc(c1....
40 3G35 Ki = 0.021 mM F13 C14 H10 F N5 O c1cc(cc(c1....
41 5FQJ - 6NT C6 H4 N4 O2 c1cc2c(cc1....
42 6TY6 - 6NT C6 H4 N4 O2 c1cc2c(cc1....
43 5FQK Kd = 15.8 uM 6NT C6 H4 N4 O2 c1cc2c(cc1....
44 5NE2 Ki = 84 pM DGL C5 H9 N O4 C(CC(=O)O)....
45 6QW7 - DSN C3 H7 N O3 C([C@H](C(....
46 2ZD8 - MER C17 H27 N3 O5 S C[C@@H]1[C....
47 1VM1 - TAZ C10 H12 N4 O5 S C[C@@]1([C....
48 3MKE - CZ6 C16 H25 B N4 O6 S B1(O[C@H](....
49 4FH2 - 0RN C8 H11 N O5 S CC1([C@@H]....
50 3SOI - CIT C6 H8 O7 C(C(=O)O)C....
51 2Y91 - 98J C5 H8 O4 C(CO)C(=O)....
52 1PZP Ki = 480 uM FTA C16 H13 N7 c1ccc(cc1)....
53 1PZO Ki = 460 uM CBT C15 H13 Cl2 N5 c1cc(ccc1C....
54 1NY0 - NBF C14 H16 B N O4 B(CNC(=O)c....
55 1NXY - SM2 C14 H14 B N O5 S B([C@H](c1....
56 3P98 - CIT C6 H8 O7 C(C(=O)O)C....
57 1W7F - ICT C6 H8 O7 C([C@@H]([....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: 1CE; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 1CE 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: 1CE; Similar ligands found: 269
No: Ligand Similarity coefficient
1 30A 0.9302
2 74Z 0.9274
3 WUL 0.9267
4 DZJ 0.9247
5 SDN 0.9237
6 K97 0.9230
7 QNM 0.9201
8 6BC 0.9178
9 34L 0.9123
10 S0J 0.9113
11 OAQ 0.9096
12 PQD 0.9086
13 D87 0.9078
14 OQR 0.9074
15 0LA 0.9073
16 D5F 0.9072
17 GJW 0.9067
18 0RB 0.9067
19 KU1 0.9038
20 HY7 0.9034
21 6XC 0.9025
22 5XM 0.9023
23 HA6 0.9023
24 5EZ 0.9016
25 M5A 0.9012
26 C09 0.9010
27 F91 0.9005
28 UN9 0.8995
29 0RY 0.8993
30 667 0.8993
31 PZB 0.8993
32 3G3 0.8989
33 9X0 0.8989
34 14X 0.8988
35 X2L 0.8986
36 NWL 0.8982
37 0SX 0.8982
38 NAR 0.8979
39 RKY 0.8973
40 HMO 0.8970
41 XG1 0.8969
42 X8I 0.8966
43 3RC 0.8966
44 GEN 0.8964
45 U03 0.8961
46 CHV 0.8960
47 9RK 0.8958
48 D80 0.8956
49 GNR 0.8953
50 NZO 0.8951
51 OAL 0.8950
52 ZW2 0.8950
53 Z25 0.8949
54 K3T 0.8945
55 YZ9 0.8943
56 SAQ 0.8941
57 3K1 0.8938
58 0J2 0.8936
59 ADL 0.8933
60 L07 0.8927
61 0HY 0.8927
62 TQ3 0.8926
63 OA4 0.8924
64 9XZ 0.8918
65 JTF 0.8916
66 4ZW 0.8911
67 EYM 0.8911
68 47X 0.8908
69 22T 0.8906
70 658 0.8903
71 PB2 0.8902
72 2LW 0.8901
73 5TQ 0.8898
74 SCE 0.8897
75 4HG 0.8896
76 4UM 0.8892
77 MN QAY 0.8883
78 Q9P 0.8881
79 00G 0.8868
80 789 0.8867
81 4JV 0.8864
82 QID 0.8864
83 C0V 0.8862
84 39Z 0.8859
85 CX4 0.8855
86 BP5 0.8855
87 9ME 0.8854
88 AQN 0.8853
89 BXS 0.8848
90 JMM 0.8843
91 9MK 0.8841
92 S45 0.8841
93 IXG 0.8840
94 TEF 0.8836
95 HMX 0.8834
96 6JO 0.8834
97 SNJ 0.8833
98 E6Q 0.8826
99 SU9 0.8825
100 L6Y 0.8820
101 23M 0.8819
102 LNN 0.8817
103 018 0.8817
104 8RK 0.8814
105 2L2 0.8813
106 CHJ 0.8812
107 LI7 0.8812
108 M3F 0.8810
109 121 0.8803
110 801 0.8803
111 020 0.8801
112 BL7 0.8799
113 M1D 0.8798
114 WG8 0.8791
115 MQS 0.8791
116 G16 0.8787
117 NPX 0.8787
118 JHY 0.8786
119 FTK 0.8784
120 6DH 0.8784
121 PTR 0.8780
122 3AK 0.8779
123 B7U 0.8778
124 FUN 0.8775
125 BXZ 0.8772
126 LQG 0.8772
127 3N5 0.8772
128 H50 0.8771
129 7ZO 0.8769
130 Z17 0.8767
131 P34 0.8766
132 DX6 0.8766
133 2L1 0.8759
134 5ER 0.8759
135 SO7 0.8754
136 5XK 0.8752
137 IGP 0.8751
138 TMP 0.8750
139 3QI 0.8748
140 7KE 0.8748
141 UMP 0.8747
142 M62 0.8746
143 1HR 0.8740
144 KMP 0.8740
145 6XR 0.8740
146 4YE 0.8733
147 68C 0.8733
148 CT0 0.8731
149 BMZ 0.8731
150 CR4 0.8731
151 122 0.8731
152 5V5 0.8730
153 D9Q 0.8729
154 9KZ 0.8729
155 15I 0.8729
156 120 0.8729
157 TQ4 0.8729
158 52F 0.8728
159 UI2 0.8726
160 5SJ 0.8725
161 GBJ 0.8724
162 7CP 0.8723
163 LC1 0.8721
164 NPS 0.8720
165 16G 0.8717
166 4VC 0.8710
167 E98 0.8710
168 DCM 0.8709
169 NGS 0.8708
170 EYA 0.8707
171 BHF 0.8706
172 6JM 0.8701
173 UMC 0.8700
174 EEK 0.8700
175 E92 0.8700
176 5PK 0.8699
177 FX5 0.8696
178 C5P 0.8695
179 BIT 0.8695
180 5V6 0.8694
181 U5P 0.8694
182 MUX 0.8694
183 1Q4 0.8693
184 0NJ 0.8693
185 FYE 0.8693
186 PMM 0.8689
187 H35 0.8688
188 NNF 0.8688
189 7M2 0.8682
190 SIJ 0.8682
191 4RV 0.8681
192 0RU 0.8680
193 NIQ 0.8680
194 27M 0.8679
195 5KN 0.8678
196 XZ1 0.8677
197 9JH 0.8676
198 D4X 0.8671
199 EES 0.8670
200 4CN 0.8669
201 SNB 0.8668
202 29F 0.8667
203 68Y 0.8658
204 WDW 0.8656
205 0OK 0.8655
206 1AJ 0.8654
207 YE7 0.8654
208 LU2 0.8653
209 Q5M 0.8652
210 BC3 0.8651
211 8Y7 0.8649
212 EST 0.8647
213 PIC 0.8645
214 BG6 MGF 0.8645
215 EAA 0.8640
216 YM6 0.8638
217 G6P MGF 0.8637
218 1V8 0.8633
219 T1N 0.8629
220 CUE 0.8629
221 X0T 0.8628
222 V50 0.8626
223 AZN 0.8619
224 5WS 0.8618
225 DH2 0.8618
226 06R 0.8617
227 77X 0.8617
228 69A 0.8616
229 TES 0.8615
230 RYJ 0.8614
231 EMU 0.8614
232 MGF G6P 0.8613
233 0MB 0.8612
234 GN5 0.8612
235 SJK 0.8612
236 UFP 0.8608
237 U 0.8608
238 EYY 0.8607
239 VKE 0.8605
240 0J5 0.8605
241 XAV 0.8599
242 3WL 0.8598
243 ZTW 0.8596
244 MQ1 0.8590
245 QUE 0.8586
246 PM7 0.8584
247 DU 0.8583
248 5R9 0.8580
249 7CS 0.8580
250 BFS 0.8577
251 40N 0.8576
252 CMP 0.8575
253 PNX 0.8575
254 7JB 0.8575
255 21X 0.8574
256 651 0.8571
257 5TT 0.8571
258 EQU 0.8562
259 O53 0.8561
260 BZM 0.8561
261 AQ1 0.8559
262 7FU 0.8551
263 A26 0.8543
264 AX1 0.8540
265 135 0.8539
266 5XL 0.8528
267 6ZE 0.8528
268 DHT 0.8522
269 TKT 0.8514
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 6BU3; Ligand: 3GK; 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: 6bu3.bio2) has 16 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 6BU3; Ligand: 3GK; 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: 6bu3.bio2) has 6 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 6BU3; Ligand: 3GK; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 6bu3.bio1) has 6 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 6BU3; Ligand: 3GK; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 6bu3.bio1) has 16 residues
No: Leader PDB Ligand Sequence Similarity
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