Receptor
PDB id Resolution Class Description Source Keywords
4kz3 1.67 Å EC: 3.5.2.6 CRYSTAL STRUCTURE OF AMPC BETA-LACTAMASE IN COMPLEX WITH FRA (5-CHLORO-3-SULFAMOYLTHIOPHENE-2-CARBOXYLIC ACID) ESCHERICHIA COLI AMPC BETA-LACTAMASE CLASS C HYDROLASE CEPHALOSPORINASE HHYDROLASE INHIBITOR COMPLEX
Ref.: INCREASING CHEMICAL SPACE COVERAGE BY COMBINING EMP AND COMPUTATIONAL FRAGMENT SCREENS. ACS CHEM.BIOL. V. 9 1528 2014
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
PO4 A:402;
 Invalid;
 none;
 submit data
94.971 O4 P [O-]P...
1U1 B:401;
A:401;
 Valid;
Valid;
 none;
none;
 Ki = 1.7 mM
241.673 C5 H4 Cl N O4 S2 c1c(c...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1PI5 1.49 Å EC: 3.5.2.6 STRUCTURE OF N289A MUTANT OF AMPC IN COMPLEX WITH SM2, CARBOXYPHENYLGLYCYLBORONIC ACID BEARING THE CEPHALOTHIN R1 S IDE CHAIN ESCHERICHIA COLI CRYSTAL STRUCTURE ENZYME INHIBITOR COMPLEX BETA-LACTAMASEHYDROLASE
Ref.: THERMODYNAMIC CYCLE ANALYSIS AND INHIBITOR DESIGN AGAINST BETA-LACTAMASE. BIOCHEMISTRY V. 42 14483 2003
Members (41)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 48 families.
1 1L2S Ki = 26 uM STC C11 H8 Cl N O4 S2 c1cc(ccc1N....
2 4OLD - 2UZ C7 H10 N2 O4 S C1C=C(NC(S....
3 4JXW Ki = 19 uM 1MW C15 H15 N O6 S2 c1cc(ccc1C....
4 4KZ8 Ki = 1.6 mM 1U6 C8 H12 N2 O2 S CCN1C(=O)C....
5 2HDU Ki = 5 mM F12 C7 H7 N O3 S CC(=O)Nc1c....
6 1KVL - KCP C14 H16 N2 O5 S2 CC1=C(N[C@....
7 1PI5 Ki = 17 nM SM2 C14 H14 B N O5 S B([C@H](c1....
8 2R9W Ki = 8 uM 23C C22 H15 N O6 c1ccc2c(c1....
9 2PU2 Ki = 37 uM DK2 C18 H13 N O7 c1cc(ccc1C....
10 1XGJ Ki = 1 uM HTC C12 H9 N O7 S2 c1cc(c(cc1....
11 1PI4 Ki = 37 nM SM3 C13 H14 B N O3 S B([C@H](c1....
12 1XGI Ki = 14 uM NST C11 H8 N2 O6 S2 c1cc(cc(c1....
13 3GV9 Ki = 7.5 mM GV9 C7 H7 N O3 S CC(=O)Nc1c....
14 1O07 - MXG C24 H36 N6 O9 S C[C@@H](C(....
15 3GTC Ki = 4.5 mM GTC C9 H13 N3 O2 S C1CC[C@H](....
16 4KZ3 Ki = 1.7 mM 1U1 C5 H4 Cl N O4 S2 c1c(c(sc1C....
17 4KZ7 Ki = 3.2 mM 1U5 C10 H14 O4 C[C@]12CC[....
18 2HDR Ki = 19 mM 4A3 C7 H7 N O3 c1cc(c(cc1....
19 1LL9 - AXL C16 H21 N3 O5 S CC1([C@@H]....
20 4JXS Ki = 18 uM 18U C13 H11 N O6 S2 c1cc(ccc1C....
21 2R9X Ki = 14 uM WH6 C23 H17 N O6 c1ccc2c(c1....
22 4KZ4 Ki = 0.07 mM 4A1 C10 H13 N O4 S CCCS(=O)(=....
23 6T5Y ic50 = 7.6 uM C8V C13 H23 N5 O7 S C1C[C@H](C....
24 4KZB Ki = 1.3 mM NZ3 C10 H13 N O4 S C[C@H](C(=....
25 1L0G - GLC FRU n/a n/a
26 1MY8 Ki = 0.035 uM SM3 C13 H14 B N O3 S B([C@H](c1....
27 2HDS Ki = 10 mM 4MB C8 H9 N O4 S CS(=O)(=O)....
28 4OKP - 2V0 C8 H12 N2 O4 S CC1=C(N[C@....
29 3GRJ Ki = 1 mM G14 C10 H8 N2 O2 c1ccc(cc1)....
30 4KZ5 Ki < 10 mM 1U3 C13 H11 Cl N2 O4 Cc1c(c(no1....
31 3GVB Ki = 2.6 mM 3GV C11 H11 N O4 c1ccc(c(c1....
32 4KZ9 - 1U7 C15 H21 N O c1ccc(cc1)....
33 3GR2 Ki = 3 mM GF4 C7 H10 N6 O CCC1=C(NN(....
34 3GSG Ki = 2 mM GF1 C12 H15 N O4 C[C@@H](C(....
35 6TPM ic50 = 6.61 uM MK7 C12 H22 N4 O6 S C1C[C@H](N....
36 4JXV Ki = 31 uM 1MU C14 H13 N O6 S2 c1cc(ccc1C....
37 2HDQ Ki = 40 mM C21 C5 H4 O2 S c1cc(sc1)C....
38 4KZ6 Ki = 0.8 mM ZB6 C10 H17 N O3 S C[C@@H]1CC....
39 3GQZ Ki = 6.7 mM GF7 C13 H13 N O4 CC(=O)c1cc....
40 5JOC - CIT C6 H8 O7 C(C(=O)O)C....
41 4KZA Ki = 0.2 mM NZ9 C8 H9 N O4 S2 c1csc(c1S(....
70% Homology Family (41)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 41 families.
1 1L2S Ki = 26 uM STC C11 H8 Cl N O4 S2 c1cc(ccc1N....
2 4OLD - 2UZ C7 H10 N2 O4 S C1C=C(NC(S....
3 4JXW Ki = 19 uM 1MW C15 H15 N O6 S2 c1cc(ccc1C....
4 4KZ8 Ki = 1.6 mM 1U6 C8 H12 N2 O2 S CCN1C(=O)C....
5 2HDU Ki = 5 mM F12 C7 H7 N O3 S CC(=O)Nc1c....
6 1KVL - KCP C14 H16 N2 O5 S2 CC1=C(N[C@....
7 1PI5 Ki = 17 nM SM2 C14 H14 B N O5 S B([C@H](c1....
8 2R9W Ki = 8 uM 23C C22 H15 N O6 c1ccc2c(c1....
9 2PU2 Ki = 37 uM DK2 C18 H13 N O7 c1cc(ccc1C....
10 1XGJ Ki = 1 uM HTC C12 H9 N O7 S2 c1cc(c(cc1....
11 1PI4 Ki = 37 nM SM3 C13 H14 B N O3 S B([C@H](c1....
12 1XGI Ki = 14 uM NST C11 H8 N2 O6 S2 c1cc(cc(c1....
13 3GV9 Ki = 7.5 mM GV9 C7 H7 N O3 S CC(=O)Nc1c....
14 1O07 - MXG C24 H36 N6 O9 S C[C@@H](C(....
15 3GTC Ki = 4.5 mM GTC C9 H13 N3 O2 S C1CC[C@H](....
16 4KZ3 Ki = 1.7 mM 1U1 C5 H4 Cl N O4 S2 c1c(c(sc1C....
17 4KZ7 Ki = 3.2 mM 1U5 C10 H14 O4 C[C@]12CC[....
18 2HDR Ki = 19 mM 4A3 C7 H7 N O3 c1cc(c(cc1....
19 1LL9 - AXL C16 H21 N3 O5 S CC1([C@@H]....
20 4JXS Ki = 18 uM 18U C13 H11 N O6 S2 c1cc(ccc1C....
21 2R9X Ki = 14 uM WH6 C23 H17 N O6 c1ccc2c(c1....
22 4KZ4 Ki = 0.07 mM 4A1 C10 H13 N O4 S CCCS(=O)(=....
23 6T5Y ic50 = 7.6 uM C8V C13 H23 N5 O7 S C1C[C@H](C....
24 4KZB Ki = 1.3 mM NZ3 C10 H13 N O4 S C[C@H](C(=....
25 1L0G - GLC FRU n/a n/a
26 1MY8 Ki = 0.035 uM SM3 C13 H14 B N O3 S B([C@H](c1....
27 2HDS Ki = 10 mM 4MB C8 H9 N O4 S CS(=O)(=O)....
28 4OKP - 2V0 C8 H12 N2 O4 S CC1=C(N[C@....
29 3GRJ Ki = 1 mM G14 C10 H8 N2 O2 c1ccc(cc1)....
30 4KZ5 Ki < 10 mM 1U3 C13 H11 Cl N2 O4 Cc1c(c(no1....
31 3GVB Ki = 2.6 mM 3GV C11 H11 N O4 c1ccc(c(c1....
32 4KZ9 - 1U7 C15 H21 N O c1ccc(cc1)....
33 3GR2 Ki = 3 mM GF4 C7 H10 N6 O CCC1=C(NN(....
34 3GSG Ki = 2 mM GF1 C12 H15 N O4 C[C@@H](C(....
35 6TPM ic50 = 6.61 uM MK7 C12 H22 N4 O6 S C1C[C@H](N....
36 4JXV Ki = 31 uM 1MU C14 H13 N O6 S2 c1cc(ccc1C....
37 2HDQ Ki = 40 mM C21 C5 H4 O2 S c1cc(sc1)C....
38 4KZ6 Ki = 0.8 mM ZB6 C10 H17 N O3 S C[C@@H]1CC....
39 3GQZ Ki = 6.7 mM GF7 C13 H13 N O4 CC(=O)c1cc....
40 5JOC - CIT C6 H8 O7 C(C(=O)O)C....
41 4KZA Ki = 0.2 mM NZ9 C8 H9 N O4 S2 c1csc(c1S(....
50% Homology Family (46)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 23 families.
1 1L2S Ki = 26 uM STC C11 H8 Cl N O4 S2 c1cc(ccc1N....
2 4OLD - 2UZ C7 H10 N2 O4 S C1C=C(NC(S....
3 4JXW Ki = 19 uM 1MW C15 H15 N O6 S2 c1cc(ccc1C....
4 4KZ8 Ki = 1.6 mM 1U6 C8 H12 N2 O2 S CCN1C(=O)C....
5 2HDU Ki = 5 mM F12 C7 H7 N O3 S CC(=O)Nc1c....
6 1KVL - KCP C14 H16 N2 O5 S2 CC1=C(N[C@....
7 1PI5 Ki = 17 nM SM2 C14 H14 B N O5 S B([C@H](c1....
8 2R9W Ki = 8 uM 23C C22 H15 N O6 c1ccc2c(c1....
9 2PU2 Ki = 37 uM DK2 C18 H13 N O7 c1cc(ccc1C....
10 1XGJ Ki = 1 uM HTC C12 H9 N O7 S2 c1cc(c(cc1....
11 1PI4 Ki = 37 nM SM3 C13 H14 B N O3 S B([C@H](c1....
12 1XGI Ki = 14 uM NST C11 H8 N2 O6 S2 c1cc(cc(c1....
13 3GV9 Ki = 7.5 mM GV9 C7 H7 N O3 S CC(=O)Nc1c....
14 1O07 - MXG C24 H36 N6 O9 S C[C@@H](C(....
15 3GTC Ki = 4.5 mM GTC C9 H13 N3 O2 S C1CC[C@H](....
16 4KZ3 Ki = 1.7 mM 1U1 C5 H4 Cl N O4 S2 c1c(c(sc1C....
17 4KZ7 Ki = 3.2 mM 1U5 C10 H14 O4 C[C@]12CC[....
18 2HDR Ki = 19 mM 4A3 C7 H7 N O3 c1cc(c(cc1....
19 1LL9 - AXL C16 H21 N3 O5 S CC1([C@@H]....
20 4JXS Ki = 18 uM 18U C13 H11 N O6 S2 c1cc(ccc1C....
21 2R9X Ki = 14 uM WH6 C23 H17 N O6 c1ccc2c(c1....
22 4KZ4 Ki = 0.07 mM 4A1 C10 H13 N O4 S CCCS(=O)(=....
23 6T5Y ic50 = 7.6 uM C8V C13 H23 N5 O7 S C1C[C@H](C....
24 4KZB Ki = 1.3 mM NZ3 C10 H13 N O4 S C[C@H](C(=....
25 1L0G - GLC FRU n/a n/a
26 1MY8 Ki = 0.035 uM SM3 C13 H14 B N O3 S B([C@H](c1....
27 2HDS Ki = 10 mM 4MB C8 H9 N O4 S CS(=O)(=O)....
28 4OKP - 2V0 C8 H12 N2 O4 S CC1=C(N[C@....
29 3GRJ Ki = 1 mM G14 C10 H8 N2 O2 c1ccc(cc1)....
30 4KZ5 Ki < 10 mM 1U3 C13 H11 Cl N2 O4 Cc1c(c(no1....
31 3GVB Ki = 2.6 mM 3GV C11 H11 N O4 c1ccc(c(c1....
32 4KZ9 - 1U7 C15 H21 N O c1ccc(cc1)....
33 3GR2 Ki = 3 mM GF4 C7 H10 N6 O CCC1=C(NN(....
34 3GSG Ki = 2 mM GF1 C12 H15 N O4 C[C@@H](C(....
35 6TPM ic50 = 6.61 uM MK7 C12 H22 N4 O6 S C1C[C@H](N....
36 4JXV Ki = 31 uM 1MU C14 H13 N O6 S2 c1cc(ccc1C....
37 2HDQ Ki = 40 mM C21 C5 H4 O2 S c1cc(sc1)C....
38 4KZ6 Ki = 0.8 mM ZB6 C10 H17 N O3 S C[C@@H]1CC....
39 3GQZ Ki = 6.7 mM GF7 C13 H13 N O4 CC(=O)c1cc....
40 5JOC - CIT C6 H8 O7 C(C(=O)O)C....
41 4KZA Ki = 0.2 mM NZ9 C8 H9 N O4 S2 c1csc(c1S(....
42 6PWM - GLY C2 H5 N O2 C(C(=O)O)N
43 6PWL - GLY C2 H5 N O2 C(C(=O)O)N
44 6KA5 - 1S7 C15 H16 N2 O5 S2 CO[C@@](C=....
45 5K1F Ki = 16.2 uM IMP C10 H13 N4 O8 P c1nc2c(n1[....
46 5K1D Ki = 20.8 uM 5GP C10 H14 N5 O8 P c1nc2c(n1[....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: 1U1; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 1U1 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: 1U1; Similar ligands found: 273
No: Ligand Similarity coefficient
1 JKZ 0.9430
2 NTM 0.9351
3 PHT 0.9316
4 QAT 0.9308
5 YQA 0.9242
6 GJS 0.9217
7 LSA 0.9197
8 KLW 0.9173
9 C2U 0.9164
10 GM7 0.9162
11 KFH 0.9162
12 GZ8 0.9156
13 QAS 0.9146
14 EYK 0.9139
15 KBB 0.9137
16 SXS 0.9123
17 NCD 0.9099
18 AIN 0.9084
19 BGC 0.9069
20 39U 0.9057
21 NTZ 0.9041
22 GCS 0.9041
23 TRA 0.9037
24 DBX 0.9036
25 APZ 0.9036
26 8S0 0.9030
27 495 0.9030
28 CIT 0.9014
29 GOG 0.9009
30 G3F 0.9004
31 MT0 0.9003
32 UAN 0.8997
33 HLZ 0.8992
34 GLC 0.8981
35 4NO 0.8970
36 HZQ 0.8966
37 IJZ 0.8964
38 3TJ 0.8955
39 2ZQ 0.8952
40 3C2 0.8950
41 3MG 0.8949
42 DIU 0.8948
43 AUD 0.8947
44 3C1 0.8945
45 PEZ 0.8942
46 1X7 0.8938
47 7NI 0.8924
48 FBG 0.8920
49 IPZ 0.8920
50 H33 0.8917
51 K2P 0.8914
52 KIB 0.8911
53 V6F 0.8910
54 NFQ 0.8910
55 GIO 0.8909
56 7ZE 0.8905
57 SHG 0.8897
58 6CS 0.8896
59 HXX 0.8896
60 GAL 0.8891
61 AKH 0.8891
62 FB1 0.8887
63 4ME 0.8887
64 FLC 0.8883
65 GLY PRO 0.8880
66 RXA 0.8879
67 FOT 0.8878
68 12B 0.8877
69 BMA 0.8877
70 2D0 0.8870
71 GT0 0.8868
72 MWP 0.8865
73 PX7 0.8864
74 329 0.8864
75 X09 0.8863
76 5WY 0.8863
77 URC 0.8859
78 ICT 0.8859
79 LGC 0.8856
80 5MK 0.8845
81 B55 0.8844
82 GTQ 0.8844
83 VK3 0.8843
84 UFO 0.8837
85 DNC 0.8837
86 MHK 0.8837
87 Q6T 0.8830
88 SX1 0.8829
89 8IG 0.8828
90 5RG 0.8826
91 9TZ 0.8824
92 ZWZ 0.8823
93 54G 0.8823
94 8TX 0.8822
95 A13 0.8819
96 HJP 0.8818
97 Q88 0.8814
98 FE DB1 0.8813
99 NQ 0.8810
100 8XQ 0.8810
101 2H5 0.8809
102 7VS 0.8805
103 G6D 0.8804
104 EJZ 0.8804
105 II6 0.8803
106 F12 0.8803
107 G5V 0.8802
108 UNC 0.8800
109 209 0.8798
110 ADK 0.8797
111 ENL 0.8794
112 MAN 0.8793
113 ZZ8 0.8792
114 42C 0.8791
115 SWA 0.8789
116 5WX 0.8786
117 SRO 0.8783
118 SVD 0.8781
119 NDM 0.8780
120 HNQ 0.8780
121 VOH 0.8776
122 CWM 0.8773
123 UEG 0.8772
124 D07 0.8770
125 PXL 0.8767
126 FBT 0.8766
127 GTZ 0.8766
128 6XI 0.8766
129 60Q 0.8764
130 GUN 0.8762
131 3FH 0.8760
132 DBJ 0.8759
133 9KT 0.8757
134 5M0 0.8755
135 K5W 0.8755
136 TEP 0.8751
137 LT8 0.8751
138 QPR 0.8751
139 GV9 0.8750
140 MT8 0.8748
141 TRC 0.8748
142 GOX 0.8742
143 LI6 0.8742
144 ES0 0.8741
145 A2F 0.8740
146 9DG 0.8740
147 LKA 0.8729
148 GLA 0.8729
149 M5N 0.8727
150 BDP 0.8727
151 XAN 0.8726
152 1XM 0.8725
153 0CU 0.8725
154 RPQ 0.8724
155 9MG 0.8721
156 J01 0.8720
157 DPZ 0.8720
158 YSO 0.8718
159 S76 0.8718
160 4MU 0.8716
161 2FG 0.8716
162 67X 0.8715
163 M0W 0.8715
164 KBG 0.8714
165 XH2 0.8714
166 KIA 0.8714
167 210 0.8713
168 K22 0.8713
169 A7W 0.8712
170 OTD 0.8712
171 MB1 0.8712
172 FBV 0.8712
173 141 0.8711
174 ORO 0.8709
175 MJ2 0.8709
176 MBG 0.8708
177 JUG 0.8706
178 D1X 0.8706
179 AZA 0.8706
180 2MN 0.8706
181 EKN 0.8703
182 IGA 0.8703
183 VNL 0.8700
184 G1O 0.8699
185 149 0.8698
186 75K 0.8697
187 PXM 0.8697
188 GCB 0.8697
189 EVA 0.8696
190 DOR 0.8690
191 6AP 0.8690
192 GCU 0.8689
193 7WR 0.8688
194 M0Q 0.8687
195 YH7 0.8687
196 BTY 0.8683
197 3Z8 0.8682
198 DX4 0.8682
199 4V6 0.8682
200 7M6 0.8680
201 6R8 0.8679
202 AJ2 0.8678
203 M1H 0.8676
204 JND 0.8676
205 KT7 0.8673
206 K3Q 0.8672
207 MRW 0.8670
208 3MA 0.8667
209 CFP 0.8664
210 EV0 0.8664
211 MVL 0.8663
212 Q71 0.8663
213 V55 0.8662
214 QM1 0.8654
215 BOA 0.8654
216 AHD 0.8654
217 4M4 0.8653
218 290 0.8653
219 PRZ 0.8651
220 BCP 0.8647
221 ALL 0.8646
222 OXC 0.8646
223 5JL 0.8644
224 FA3 0.8639
225 FRU 0.8637
226 4HC 0.8636
227 AMG 0.8630
228 AZG 0.8625
229 FPK 0.8623
230 12M 0.8622
231 HH5 0.8618
232 QBK 0.8617
233 GIM 0.8615
234 GIV 0.8614
235 34D 0.8612
236 PA1 0.8610
237 FBU 0.8610
238 NID 0.8610
239 B5D 0.8608
240 JR2 0.8608
241 XAZ 0.8608
242 INE 0.8606
243 VPR 0.8603
244 KUF 0.8603
245 DIN 0.8599
246 G2H 0.8594
247 TFU 0.8593
248 3R6 0.8592
249 7CT 0.8586
250 DHK 0.8585
251 I6G 0.8580
252 HLD 0.8578
253 8GK 0.8578
254 39A 0.8577
255 AW5 0.8576
256 06B 0.8575
257 UFV 0.8567
258 7ME 0.8564
259 DMJ 0.8562
260 7VJ 0.8561
261 N8P 0.8560
262 2J9 0.8551
263 FDK 0.8551
264 2PG 0.8550
265 NLA 0.8550
266 1WD 0.8549
267 WOO 0.8545
268 Z5P 0.8545
269 1GN 0.8542
270 GHM 0.8538
271 IPM 0.8534
272 PPK 0.8517
273 NQM 0.8506
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1PI5; Ligand: SM2; 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: 1pi5.bio2) has 42 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 1PI5; Ligand: SM2; 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: 1pi5.bio2) has 35 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 1PI5; Ligand: SM2; 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: 1pi5.bio1) has 46 residues
No: Leader PDB Ligand Sequence Similarity
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