Receptor
PDB id Resolution Class Description Source Keywords
2QDT 2 Å EC: 3.5.2.6 STRUCTURAL BASIS FOR THE BROAD-SPECTRUM INHIBITION OF METALL LACTAMASES: L1- IS38 COMPLEX STENOTROPHOMONAS MALTOPHILIA HYDROLASE ZN METALLO LACTAMASE INHIBITOR L1
Ref.: STRUCTURAL BASIS FOR THE BROAD-SPECTRUM INHIBITION METALLO-BETA-LACTAMASES BY THIOLS. ORG.BIOMOL.CHEM. V. 6 2282 2008
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
I38 A:501;
Valid;
none;
Ki = 6.5 uM
177.221 C6 H11 N O3 S C[C@H...
SO4 A:602;
A:603;
A:604;
Invalid;
Invalid;
Invalid;
none;
none;
none;
submit data
96.063 O4 S [O-]S...
ZN A:401;
A:402;
A:403;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
submit data
65.409 Zn [Zn+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2QDT 2 Å EC: 3.5.2.6 STRUCTURAL BASIS FOR THE BROAD-SPECTRUM INHIBITION OF METALL LACTAMASES: L1- IS38 COMPLEX STENOTROPHOMONAS MALTOPHILIA HYDROLASE ZN METALLO LACTAMASE INHIBITOR L1
Ref.: STRUCTURAL BASIS FOR THE BROAD-SPECTRUM INHIBITION METALLO-BETA-LACTAMASES BY THIOLS. ORG.BIOMOL.CHEM. V. 6 2282 2008
Members (11)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 48 families.
1 2HB9 ic50 = 15 uM L13 C9 H10 N4 S Cc1ccccc1C....
2 5DPX - L3B C9 H7 N3 S Cc1ccccc1C....
3 2GFJ ic50 = 150 uM VI C17 H12 N2 O4 c1ccc(cc1)....
4 2GFK ic50 = 30 uM VII C18 H12 O5 c1ccc(cc1)....
5 5EVB Ki = 10 uM 3R9 C7 H11 N O2 S3 C1[C@@H](N....
6 2AIO - MX1 C18 H18 N2 O10 CO[C@]([C@....
7 2QDT Ki = 6.5 uM I38 C6 H11 N O3 S C[C@H](C(=....
8 2FU8 Ki = 20 uM MCO C9 H15 N O3 S C[C@H](CS)....
9 5EVK Ki = 12 uM 3C7 C7 H11 N O2 S3 C1[C@H](N2....
10 5EVD Ki = 10 uM VC2 C9 H15 N O2 S3 CC1([C@@H]....
11 2FU9 - MP2 C13 H16 N2 O5 S c1ccc(cc1)....
70% Homology Family (11)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 41 families.
1 2HB9 ic50 = 15 uM L13 C9 H10 N4 S Cc1ccccc1C....
2 5DPX - L3B C9 H7 N3 S Cc1ccccc1C....
3 2GFJ ic50 = 150 uM VI C17 H12 N2 O4 c1ccc(cc1)....
4 2GFK ic50 = 30 uM VII C18 H12 O5 c1ccc(cc1)....
5 5EVB Ki = 10 uM 3R9 C7 H11 N O2 S3 C1[C@@H](N....
6 2AIO - MX1 C18 H18 N2 O10 CO[C@]([C@....
7 2QDT Ki = 6.5 uM I38 C6 H11 N O3 S C[C@H](C(=....
8 2FU8 Ki = 20 uM MCO C9 H15 N O3 S C[C@H](CS)....
9 5EVK Ki = 12 uM 3C7 C7 H11 N O2 S3 C1[C@H](N2....
10 5EVD Ki = 10 uM VC2 C9 H15 N O2 S3 CC1([C@@H]....
11 2FU9 - MP2 C13 H16 N2 O5 S c1ccc(cc1)....
50% Homology Family (11)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 23 families.
1 2HB9 ic50 = 15 uM L13 C9 H10 N4 S Cc1ccccc1C....
2 5DPX - L3B C9 H7 N3 S Cc1ccccc1C....
3 2GFJ ic50 = 150 uM VI C17 H12 N2 O4 c1ccc(cc1)....
4 2GFK ic50 = 30 uM VII C18 H12 O5 c1ccc(cc1)....
5 5EVB Ki = 10 uM 3R9 C7 H11 N O2 S3 C1[C@@H](N....
6 2AIO - MX1 C18 H18 N2 O10 CO[C@]([C@....
7 2QDT Ki = 6.5 uM I38 C6 H11 N O3 S C[C@H](C(=....
8 2FU8 Ki = 20 uM MCO C9 H15 N O3 S C[C@H](CS)....
9 5EVK Ki = 12 uM 3C7 C7 H11 N O2 S3 C1[C@H](N2....
10 5EVD Ki = 10 uM VC2 C9 H15 N O2 S3 CC1([C@@H]....
11 2FU9 - MP2 C13 H16 N2 O5 S c1ccc(cc1)....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: I38; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 I38 1 1
2 REZ 0.477273 0.702703
Similar Ligands (3D)
Ligand no: 1; Ligand: I38; Similar ligands found: 290
No: Ligand Similarity coefficient
1 LYS 0.9472
2 AKG 0.9446
3 LYN 0.9432
4 DAL DAL 0.9415
5 GLN 0.9386
6 ONL 0.9378
7 HL4 0.9377
8 OGA 0.9356
9 9ON 0.9354
10 DGL 0.9342
11 GLU 0.9341
12 ORN 0.9321
13 HL5 0.9292
14 MET 0.9260
15 AL0 0.9248
16 S2G 0.9229
17 8SZ 0.9228
18 173 0.9227
19 2IT 0.9198
20 DIR 0.9186
21 SLZ 0.9178
22 FEH 0.9170
23 2HG 0.9165
24 N6C 0.9163
25 K6V 0.9162
26 BHO 0.9148
27 GRO 0.9139
28 SHV 0.9138
29 B3U 0.9131
30 HIS 0.9131
31 AG2 0.9119
32 DZA 0.9117
33 ISZ 0.9116
34 9RW 0.9113
35 MXN 0.9111
36 NCT 0.9111
37 MED 0.9107
38 MLZ 0.9099
39 HHH 0.9094
40 DLY 0.9093
41 DPN 0.9092
42 BHU 0.9089
43 NLE 0.9085
44 TLA 0.9082
45 SYM 0.9078
46 3LR 0.9074
47 OCA 0.9067
48 SMN 0.9063
49 ASP 0.9062
50 GLY GLY 0.9058
51 2D8 0.9057
52 8OZ 0.9057
53 PPY 0.9048
54 LFC 0.9037
55 13P 0.9037
56 PHE 0.9036
57 49F 0.9032
58 LMR 0.9028
59 ASN 0.9028
60 HF2 0.9023
61 KDG 0.9020
62 SHA 0.9019
63 TIH 0.9019
64 3PG 0.9017
65 UN1 0.9016
66 SAF 0.9016
67 I1E 0.9011
68 RJY 0.9009
69 GCO 0.9008
70 ILE 0.9008
71 269 0.8996
72 B40 0.8995
73 SEP 0.8995
74 A3M 0.8994
75 PO6 0.8992
76 KMH 0.8983
77 C5A 0.8980
78 PZI 0.8978
79 3OL 0.8975
80 LEU 0.8974
81 ACA 0.8971
82 IXW 0.8970
83 0L1 0.8967
84 7BC 0.8966
85 PEP 0.8965
86 X1R 0.8961
87 ALA ALA 0.8959
88 23J 0.8959
89 PBA 0.8959
90 268 0.8959
91 CUW 0.8958
92 NLP 0.8955
93 R2P 0.8954
94 LY0 0.8953
95 MNN 0.8953
96 GVG 0.8952
97 FK8 0.8946
98 SRT 0.8945
99 SD4 0.8945
100 HGA 0.8943
101 92K 0.8942
102 A29 0.8941
103 MPJ 0.8938
104 CFI 0.8935
105 SOR 0.8933
106 1DJ 0.8932
107 NIZ 0.8932
108 OOG 0.8930
109 AOS 0.8929
110 FUD 0.8928
111 MHN 0.8927
112 DHI 0.8927
113 DGN 0.8926
114 F9P 0.8923
115 NYL 0.8920
116 7UC 0.8918
117 PSJ 0.8916
118 GOJ 0.8916
119 K6H 0.8909
120 MD0 0.8907
121 3YP 0.8907
122 6HN 0.8905
123 9J3 0.8903
124 SHI 0.8902
125 GLY CYS 0.8901
126 XLS 0.8898
127 COI 0.8898
128 OAA 0.8897
129 NWH 0.8897
130 7C3 0.8896
131 ROR 0.8896
132 RAT 0.8892
133 FOC 0.8890
134 G3H 0.8887
135 RUJ 0.8884
136 7OD 0.8880
137 P80 0.8880
138 LTL 0.8880
139 11C 0.8876
140 HPN 0.8871
141 2FT 0.8869
142 G3P 0.8868
143 XUL 0.8868
144 XYL 0.8867
145 CXP 0.8864
146 HG3 0.8863
147 CS2 0.8861
148 TZL 0.8861
149 9GB 0.8860
150 J9Q 0.8860
151 OHP 0.8859
152 SOL 0.8858
153 2FM 0.8857
154 1H1 0.8855
155 OKG 0.8853
156 GUA 0.8851
157 OHJ 0.8849
158 OSE 0.8848
159 2PG 0.8847
160 ARG 0.8845
161 P7Y 0.8843
162 GLR 0.8843
163 TAG 0.8841
164 MHO 0.8840
165 MTL 0.8840
166 EXY 0.8838
167 6NA 0.8838
168 QY9 0.8838
169 S2P 0.8837
170 APG 0.8837
171 EDR 0.8834
172 XBT 0.8831
173 JRB 0.8831
174 FBM 0.8830
175 GLO 0.8826
176 NPI 0.8825
177 DHH 0.8825
178 RB5 0.8821
179 RB0 0.8821
180 DLT 0.8820
181 5XA 0.8819
182 MEQ 0.8819
183 3BU 0.8818
184 3HP 0.8816
185 Q02 0.8816
186 JFJ 0.8816
187 PPR 0.8810
188 TYE 0.8806
189 HYA 0.8806
190 3QM 0.8804
191 DAR 0.8803
192 KMT 0.8801
193 E4P 0.8801
194 RNT 0.8795
195 PAC 0.8794
196 BHH 0.8793
197 SDD 0.8793
198 RMN 0.8789
199 263 0.8782
200 Q03 0.8781
201 3HG 0.8779
202 AMQ 0.8778
203 GTK 0.8775
204 0V5 0.8775
205 GGL 0.8769
206 MLY 0.8768
207 DXG 0.8766
208 LPK 0.8764
209 LUQ 0.8763
210 069 0.8762
211 M3H 0.8758
212 ITN 0.8757
213 TPO 0.8753
214 5FX 0.8752
215 NMH 0.8751
216 3C7 0.8751
217 MLE 0.8748
218 IOM 0.8748
219 NTU 0.8746
220 MZT 0.8745
221 2CO 0.8744
222 Q9Z 0.8743
223 4LR 0.8743
224 9RH 0.8742
225 AHN 0.8741
226 IAC 0.8735
227 MCO 0.8735
228 GBN 0.8730
229 HMS 0.8728
230 OEG 0.8725
231 SME 0.8720
232 NNH 0.8719
233 T9G 0.8715
234 QUS 0.8714
235 I4B 0.8709
236 52C 0.8709
237 HTX 0.8707
238 GPJ 0.8706
239 0OC 0.8706
240 PMF 0.8698
241 6XA 0.8696
242 98J 0.8693
243 61M 0.8693
244 HIC 0.8687
245 RNS 0.8685
246 4VY 0.8682
247 PTU 0.8676
248 HJH 0.8676
249 FOM 0.8674
250 GPF 0.8671
251 QDK 0.8666
252 2EH 0.8666
253 3MF 0.8665
254 IHG 0.8664
255 8GL 0.8662
256 GZQ 0.8660
257 PG0 0.8659
258 3MV 0.8654
259 DEE 0.8654
260 97T 0.8652
261 NVU 0.8651
262 40E 0.8650
263 ACH 0.8644
264 DYT 0.8637
265 7QS 0.8637
266 F98 0.8635
267 16D 0.8627
268 64Z 0.8627
269 AFS 0.8624
270 GLY ALA 0.8624
271 1GP 0.8624
272 NSD 0.8612
273 1A7 0.8606
274 RBL 0.8605
275 54D 0.8604
276 VKC 0.8601
277 SER THR 0.8600
278 HDL 0.8599
279 FBW 0.8593
280 OCT 0.8591
281 LLH 0.8588
282 SSC 0.8581
283 TVP 0.8564
284 7N0 0.8557
285 2JJ 0.8540
286 J0Z 0.8534
287 B3M 0.8530
288 XCZ 0.8517
289 IFL 0.8516
290 HA5 0.8514
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2QDT; Ligand: I38; 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: 2qdt.bio1) has 19 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 2QDT; Ligand: I38; 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: 2qdt.bio1) has 19 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 2QDT; Ligand: I38; 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: 2qdt.bio2) has 19 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 2QDT; Ligand: I38; 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: 2qdt.bio2) has 19 residues
No: Leader PDB Ligand Sequence Similarity
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