Receptor
PDB id Resolution Class Description Source Keywords
5evb 1.84 Å EC: 3.5.2.6 CRYSTAL STRUCTURE OF THE METALLO-BETA-LACTAMASE L1 IN COMPLE BISTHIAZOLIDINE INHIBITOR D-CS319 STENOTROPHOMONAS MALTOPHILIA INHIBITOR CARBAPENEMASE ANTIBIOTIC RESISTANCE HYDROLASE
Ref.: CROSS-CLASS METALLO-BETA-LACTAMASE INHIBITION BY BISTHIAZOLIDINES REVEALS MULTIPLE BINDING MODES. PROC.NATL.ACAD.SCI.USA V. 113 E3745 2016
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ZN A:402;
A:401;
Part of Protein;
Part of Protein;
none;
none;
submit data
65.409 Zn [Zn+2...
SO4 A:405;
A:404;
Invalid;
Invalid;
none;
none;
submit data
96.063 O4 S [O-]S...
3R9 A:403;
Valid;
none;
Ki = 10 uM
237.363 C7 H11 N O2 S3 C1[C@...
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: 3R9; Similar ligands found: 4
No: Ligand ECFP6 Tc MDL keys Tc
1 3C7 1 1
2 3R9 1 1
3 9BZ 0.428571 0.826087
4 VC2 0.428571 0.826087
Similar Ligands (3D)
Ligand no: 1; Ligand: 3R9; Similar ligands found: 263
No: Ligand Similarity coefficient
1 8VN 0.9296
2 PSV 0.9257
3 KDF 0.9189
4 GIM 0.9128
5 FRU 0.9113
6 GLO 0.9110
7 TVP 0.9102
8 LFR 0.9065
9 FHN 0.9055
10 2M5 0.9054
11 XX3 0.9050
12 MMA 0.9040
13 AMG 0.9028
14 BGC 0.9027
15 SOL 0.9011
16 NTM 0.8995
17 SF6 0.8986
18 GYP 0.8973
19 FA3 0.8973
20 ALA PRO 0.8971
21 MBG 0.8968
22 8WQ 0.8966
23 GLC 0.8962
24 MAN 0.8960
25 SHG 0.8956
26 329 0.8943
27 BMA 0.8934
28 AH8 0.8930
29 MVL 0.8928
30 2MN 0.8920
31 8S0 0.8916
32 FUD 0.8914
33 SOR 0.8912
34 CBF 0.8908
35 Q6T 0.8906
36 KBG 0.8901
37 GCS 0.8899
38 GIV 0.8895
39 ICT 0.8889
40 HIO 0.8889
41 ECG 0.8887
42 GOX 0.8887
43 DQA 0.8885
44 SRO 0.8879
45 IJZ 0.8879
46 GAL 0.8878
47 ATH 0.8877
48 5WX 0.8877
49 NGO 0.8873
50 G3F 0.8868
51 FOT 0.8867
52 XLS 0.8867
53 1AL 0.8864
54 G8M 0.8864
55 GLY PRO 0.8863
56 HLZ 0.8857
57 GV9 0.8856
58 5MK 0.8855
59 8VE 0.8855
60 HHA 0.8854
61 SER PRO 0.8850
62 ZWZ 0.8849
63 OMD 0.8847
64 PSJ 0.8845
65 V55 0.8840
66 VNL 0.8839
67 REL 0.8839
68 KDG 0.8837
69 5M0 0.8837
70 CIT 0.8833
71 2ZQ 0.8832
72 M0Q 0.8832
73 LGC 0.8831
74 8TW 0.8830
75 AIN 0.8825
76 AOS 0.8822
77 AN0 0.8821
78 95Z 0.8821
79 GLT 0.8818
80 2H5 0.8815
81 3Z8 0.8811
82 42C 0.8809
83 54G 0.8808
84 0LH 0.8806
85 N8P 0.8802
86 FH2 0.8801
87 FDK 0.8801
88 9MG 0.8801
89 ADA 0.8796
90 3Z7 0.8794
91 HPT 0.8793
92 TAR 0.8791
93 GLA 0.8791
94 FUL 0.8791
95 DHK 0.8790
96 2FG 0.8788
97 I3A 0.8788
98 F12 0.8787
99 SKM 0.8787
100 ENL 0.8783
101 7VJ 0.8776
102 9TZ 0.8776
103 YIO 0.8775
104 5RG 0.8774
105 XXR 0.8774
106 LRH 0.8774
107 SF9 0.8774
108 LT3 0.8774
109 GAF 0.8773
110 DBJ 0.8771
111 X6X 0.8769
112 KAI 0.8769
113 FA6 0.8768
114 7VS 0.8768
115 6LW 0.8767
116 MFU 0.8760
117 NTZ 0.8760
118 PCV 0.8756
119 SXS 0.8754
120 RBL 0.8752
121 5WY 0.8752
122 AKH 0.8751
123 NCD 0.8751
124 FLC 0.8751
125 293 0.8751
126 289 0.8750
127 MWP 0.8746
128 EYK 0.8746
129 GTQ 0.8742
130 DIU 0.8741
131 MFB 0.8739
132 7A2 0.8738
133 DBX 0.8736
134 XH2 0.8734
135 3MG 0.8733
136 ALL 0.8732
137 X09 0.8731
138 FUC 0.8730
139 7N0 0.8729
140 TTL 0.8729
141 TRA 0.8728
142 UEG 0.8726
143 2TQ 0.8725
144 GIO 0.8725
145 EOL 0.8725
146 4M4 0.8724
147 EUG 0.8724
148 F0J 0.8723
149 FA1 0.8719
150 12M 0.8715
151 CTS 0.8713
152 WOO 0.8705
153 GLF 0.8704
154 HQ9 0.8703
155 C2U 0.8702
156 MA3 0.8701
157 AME 0.8700
158 25W 0.8699
159 2AS 0.8694
160 3CU 0.8694
161 149 0.8694
162 GTR 0.8694
163 IPZ 0.8692
164 RM1 0.8691
165 R9S 0.8690
166 15L 0.8690
167 1P7 0.8687
168 GTL 0.8687
169 ZB6 0.8685
170 UAN 0.8685
171 B0D 0.8683
172 ASC 0.8683
173 HTP 0.8680
174 7A3 0.8680
175 PRZ 0.8680
176 4ME 0.8679
177 GCB 0.8678
178 EVA 0.8677
179 SWA 0.8675
180 GXL 0.8671
181 DIG 0.8670
182 ICB 0.8670
183 M1E 0.8669
184 GLG 0.8669
185 ZB1 0.8669
186 KDO 0.8667
187 GLU 0.8667
188 RAM 0.8659
189 94B 0.8657
190 GLY ASP 0.8657
191 BDP 0.8657
192 HA7 0.8653
193 41K 0.8652
194 BK9 0.8652
195 6CS 0.8651
196 CCB 0.8649
197 091 0.8649
198 512 0.8649
199 7D2 0.8648
200 FXH 0.8646
201 G4D 0.8645
202 INS 0.8644
203 3MB 0.8642
204 32O 0.8641
205 SRT 0.8640
206 2PG 0.8638
207 H7Y 0.8638
208 3C4 0.8637
209 QAT 0.8635
210 3IT 0.8635
211 N7P 0.8635
212 DMJ 0.8634
213 0F9 0.8632
214 Q88 0.8631
215 1GN 0.8627
216 0P6 0.8627
217 PA1 0.8625
218 SOE 0.8621
219 TFU 0.8620
220 T9G 0.8620
221 PXL 0.8620
222 RNS 0.8619
223 AHR 0.8619
224 BDF 0.8619
225 7NI 0.8618
226 MNM 0.8617
227 AEZ 0.8617
228 GOG 0.8616
229 5RN 0.8614
230 3BU 0.8613
231 FBV 0.8611
232 5ZZ 0.8611
233 3HP 0.8602
234 RM4 0.8602
235 IFL 0.8601
236 KBB 0.8600
237 9FQ 0.8599
238 DHB 0.8597
239 7HQ 0.8596
240 EDR 0.8595
241 X1E 0.8592
242 GCV 0.8580
243 PZI 0.8579
244 KIB 0.8577
245 B53 0.8576
246 6R8 0.8575
247 APG 0.8574
248 RPQ 0.8572
249 VOH 0.8571
250 GYE 0.8568
251 6XI 0.8567
252 94E 0.8566
253 NMJ 0.8560
254 FUF 0.8555
255 MEV 0.8551
256 FSW 0.8541
257 9KH 0.8538
258 K3Q 0.8536
259 D3M 0.8535
260 XXG 0.8535
261 2LY 0.8531
262 MN9 0.8529
263 4NC 0.8527
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
APoc FAQ
Feedback