Receptor
PDB id Resolution Class Description Source Keywords
3UWO 1.7 Å EC: 2.7.4.9 STRUCTURE GUIDED DEVELOPMENT OF NOVEL THYMIDINE MIMETICS TAR PSEUDOMONAS AERUGINOSA THYMIDYLATE KINASE: FROM HIT TO LEADG ENERATION PSEUDOMONAS AERUGINOSA THYMIDYLATE KINASE KINASE THYMIDINE TRIPHOSPHATE TRANSFERTRANSFERASE INHIBITOR COMPLEX
Ref.: STRUCTURE GUIDED DEVELOPMENT OF NOVEL THYMIDINE MIM TARGETING PSEUDOMONAS AERUGINOSA THYMIDYLATE KINASE HIT TO LEAD GENERATION. J.MED.CHEM. V. 55 852 2012
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
0DJ A:800;
B:801;
 Valid;
Valid;
 none;
none;
 ic50 = 0.44 uM
268.271 C14 H12 N4 O2 CN1c2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3UXM 1.95 Å EC: 2.7.4.9 STRUCTURE GUIDED DEVELOPMENT OF NOVEL THYMIDINE MIMETICS TAR PSEUDOMONAS AERUGINOSA THYMIDYLATE KINASE: FROM HIT TO LEADG ENERATION PSEUDOMONAS AERUGINOSA THYMIDYLATE KINASE THYMIDINE TRIPHOSPHATE TRANSFERASE-TRANINHIBITOR COMPLEX
Ref.: STRUCTURE GUIDED DEVELOPMENT OF NOVEL THYMIDINE MIM TARGETING PSEUDOMONAS AERUGINOSA THYMIDYLATE KINASE HIT TO LEAD GENERATION. J.MED.CHEM. V. 55 852 2012
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 10 families.
1 3UWK ic50 = 58 uM 0DF C13 H11 N3 O CN1c2cc(cn....
2 3UWO ic50 = 0.44 uM 0DJ C14 H12 N4 O2 CN1c2cc(cn....
3 3UXM ic50 = 20 uM 0DN C10 H13 F N2 O4 CC1=CN(C(=....
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 10 families.
1 3UWK ic50 = 58 uM 0DF C13 H11 N3 O CN1c2cc(cn....
2 3UWO ic50 = 0.44 uM 0DJ C14 H12 N4 O2 CN1c2cc(cn....
3 3UXM ic50 = 20 uM 0DN C10 H13 F N2 O4 CC1=CN(C(=....
50% Homology Family (54)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 2YOH Ki = 11 uM WMJ C17 H19 N5 O7 CC1=CN(C(=....
2 2YOF Ki = 25 uM 74W C18 H18 Cl F3 N4 O4 S CC1=CN(C(=....
3 2WWF - TMP C10 H15 N2 O8 P CC1=CN(C(=....
4 2YOG Ki = 31 uM 74X C18 H18 Cl F3 N4 O4 S CC1=CN(C(=....
5 2V54 - TYD C10 H16 N2 O11 P2 CC1=CN(C(=....
6 4QGF ic50 = 69 nM 32B C27 H30 Cl N3 O6 CC[C@H](c1....
7 4QG7 ic50 = 10 nM 32K C25 H26 Cl N3 O6 CC1=CN(C(=....
8 4QGH ic50 = 1 nM 32E C28 H31 Cl F N3 O5 CC1=CN(C(=....
9 4GFD Ki = 330 pM 0YB C29 H34 Br N3 O5 CC1=CN(C(=....
10 2CCJ - TMP C10 H15 N2 O8 P CC1=CN(C(=....
11 2CCG - TMP C10 H15 N2 O8 P CC1=CN(C(=....
12 4HDC ic50 = 1.2 nM 13Y C28 H32 Cl N3 O5 CC1=CN(C(=....
13 4HEJ ic50 = 24000 nM 14D C24 H24 F3 N3 O3 CC1=CN(C(=....
14 4GSY ic50 = 120 nM 0Y5 C25 H24 F3 N3 O5 CC1=CN(C(=....
15 4HLC ic50 = 174 nM T05 C24 H25 N3 O7 S Cc1cccc(c1....
16 4TMK Kd = 20 nM T5A C20 H30 N7 O23 P5 CC1=CN(C(=....
17 1E2Q - TMP C10 H15 N2 O8 P CC1=CN(C(=....
18 1E9C - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
19 1NN0 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
20 1E2G - TMP C10 H15 N2 O8 P CC1=CN(C(=....
21 1NN1 - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
22 1NMX - FDM C10 H14 F N2 O7 P CC1=CN(C(=....
23 1E2E - AF3 Al F3 F[Al](F)F
24 1NN5 - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
25 1E9B - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
26 1E2D - TMP C10 H15 N2 O8 P CC1=CN(C(=....
27 1E99 - ATM C10 H14 N5 O7 P CC1=CN(C(=....
28 1NMY - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
29 2XX3 - TAE C9 H14 N2 O8 P2 CC1=CN(C(=....
30 1NMZ - NYM C10 H16 N3 O7 P CC1=CN(C(=....
31 1E9D - ATM C10 H14 N5 O7 P CC1=CN(C(=....
32 1NN3 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
33 1E9A - Z5A C20 H24 N10 O22 P5 CC1=CN(C(=....
34 1E9F - TMP C10 H15 N2 O8 P CC1=CN(C(=....
35 1E9E - TMP C10 H15 N2 O8 P CC1=CN(C(=....
36 1E98 - ATM C10 H14 N5 O7 P CC1=CN(C(=....
37 1E2F - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
38 2TMK - ATM C10 H14 N5 O7 P CC1=CN(C(=....
39 3TMK Kd = 135 nM T5A C20 H30 N7 O23 P5 CC1=CN(C(=....
40 1TMK - TMP C10 H15 N2 O8 P CC1=CN(C(=....
41 5X8C - ACP C11 H18 N5 O12 P3 c1nc(c2c(n....
42 5ZB4 - TMP C10 H15 N2 O8 P CC1=CN(C(=....
43 5ZAX - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
44 5X86 - TMP C10 H15 N2 O8 P CC1=CN(C(=....
45 5X8B - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
46 3UWO ic50 = 0.44 uM 0DJ C14 H12 N4 O2 CN1c2cc(cn....
47 3UXM ic50 = 20 uM 0DN C10 H13 F N2 O4 CC1=CN(C(=....
48 5UIV - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
49 5XB2 - TMP C10 H15 N2 O8 P CC1=CN(C(=....
50 5XB3 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
51 5XAI - TMP C10 H15 N2 O8 P CC1=CN(C(=....
52 5H56 - TYD C10 H16 N2 O11 P2 CC1=CN(C(=....
53 5H5B - FLC C6 H5 O7 C(C(=O)[O-....
54 5H5K - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: 0DJ; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 0DJ 1 1
2 0DF 0.584615 0.9
Similar Ligands (3D)
Ligand no: 1; Ligand: 0DJ; Similar ligands found: 264
No: Ligand Similarity coefficient
1 TVC 0.9753
2 Q92 0.9744
3 2QV 0.9429
4 6QT 0.9387
5 EFX 0.9320
6 AV4 0.9298
7 AV7 0.9292
8 797 0.9261
9 BXS 0.9254
10 6JO 0.9247
11 OUG 0.9245
12 OUA 0.9236
13 2QU 0.9235
14 C0V 0.9219
15 EEY 0.9200
16 97K 0.9187
17 3Q0 0.9184
18 VM7 0.9183
19 U14 0.9156
20 6JM 0.9142
21 1V8 0.9137
22 S1C 0.9135
23 LVB 0.9117
24 MT6 0.9089
25 7G2 0.9087
26 28A 0.9082
27 A05 0.9081
28 XEV 0.9080
29 BZC 0.9079
30 GA6 0.9076
31 OT4 0.9069
32 L2K 0.9065
33 O9Q 0.9060
34 T21 0.9053
35 N5B 0.9051
36 338 0.9047
37 U4J 0.9036
38 4CN 0.9034
39 802 0.9032
40 6FX 0.9022
41 NZ4 0.9022
42 LU2 0.9018
43 U12 0.9015
44 1HP 0.9012
45 123 0.9006
46 X8I 0.9005
47 TVZ 0.9000
48 T98 0.9000
49 DN8 0.8986
50 XZ1 0.8983
51 1UT 0.8979
52 QKU 0.8977
53 B06 0.8975
54 0RY 0.8973
55 3F4 0.8969
56 21E 0.8968
57 SZ5 0.8966
58 0XR 0.8958
59 PIQ 0.8950
60 08C 0.8945
61 LI7 0.8939
62 A63 0.8939
63 801 0.8938
64 BMZ 0.8935
65 JL7 0.8929
66 1UZ 0.8926
67 91F 0.8924
68 MTB 0.8920
69 122 0.8919
70 CR4 0.8919
71 6F3 0.8919
72 LZ7 0.8917
73 68C 0.8915
74 XYP XYP 0.8912
75 103 0.8911
76 27F 0.8909
77 205 0.8908
78 100 0.8905
79 833 0.8903
80 06R 0.8903
81 UN9 0.8901
82 47X 0.8892
83 28B 0.8892
84 8M5 0.8892
85 IIH 0.8891
86 5ER 0.8889
87 WG8 0.8886
88 7LU 0.8881
89 E98 0.8881
90 7FZ 0.8880
91 IW4 0.8880
92 ZTW 0.8879
93 120 0.8878
94 IRH 0.8878
95 6BK 0.8877
96 7ZO 0.8874
97 O53 0.8871
98 1UR 0.8869
99 W2E 0.8861
100 041 0.8859
101 DFL 0.8859
102 FNT 0.8858
103 ENY 0.8856
104 RGK 0.8838
105 MR5 0.8838
106 29F 0.8835
107 M83 0.8824
108 QS4 0.8824
109 ZAR 0.8821
110 CVF 0.8820
111 B7H 0.8820
112 4ZF 0.8819
113 L5D 0.8819
114 2JX 0.8818
115 XAV 0.8817
116 1XS 0.8817
117 AJ6 0.8815
118 XYS XYS 0.8812
119 4G2 0.8810
120 E92 0.8808
121 A64 0.8807
122 MHB 0.8804
123 MQR 0.8803
124 80R 0.8801
125 5B2 0.8800
126 4UM 0.8800
127 QUE 0.8799
128 39R 0.8796
129 25F 0.8794
130 G2V 0.8794
131 22M 0.8793
132 MR4 0.8793
133 1FL 0.8792
134 C0E 0.8792
135 RKY 0.8792
136 31F 0.8791
137 AVX 0.8790
138 1V0 0.8788
139 IQQ 0.8788
140 0UL 0.8787
141 334 0.8785
142 124 0.8785
143 3MI 0.8783
144 VGV 0.8783
145 2JP 0.8783
146 0NJ 0.8783
147 L43 0.8779
148 QNM 0.8778
149 3WL 0.8776
150 83D 0.8775
151 55H 0.8774
152 Q4G 0.8772
153 ADN 0.8772
154 JCQ 0.8771
155 F36 0.8763
156 121 0.8761
157 6JP 0.8761
158 IPJ 0.8760
159 IY5 0.8759
160 U55 0.8759
161 23M 0.8759
162 OLU 0.8756
163 FL8 0.8756
164 RFZ 0.8751
165 T5J 0.8751
166 581 0.8750
167 6DQ 0.8748
168 Z3R 0.8746
169 7EH 0.8745
170 5WW 0.8743
171 NAR 0.8741
172 196 0.8738
173 AP6 0.8737
174 4AJ 0.8736
175 QRP 0.8735
176 VAO 0.8734
177 A0R 0.8730
178 FHI 0.8728
179 1SF 0.8725
180 9CE 0.8724
181 NKI 0.8721
182 40N 0.8718
183 108 0.8716
184 6H2 0.8716
185 IYX 0.8712
186 C4E 0.8710
187 F1T 0.8708
188 5E5 0.8706
189 J8D 0.8705
190 72H 0.8705
191 GLA BEZ 0.8701
192 C1E 0.8701
193 BNY 0.8700
194 F13 0.8699
195 T3P 0.8698
196 F40 0.8698
197 0LA 0.8697
198 S2X 0.8695
199 2ZI 0.8694
200 5ZM 0.8692
201 8WB 0.8690
202 IXG 0.8688
203 DFV 0.8687
204 3Q1 0.8684
205 DTQ 0.8684
206 15Q 0.8683
207 1V4 0.8679
208 MYU 0.8679
209 ATU 0.8678
210 72G 0.8675
211 A9E 0.8672
212 MI2 0.8671
213 ESZ 0.8665
214 JCZ 0.8665
215 658 0.8664
216 35K 0.8660
217 WDW 0.8658
218 LJ5 0.8657
219 ESJ 0.8654
220 CU8 0.8654
221 RSV 0.8652
222 AJ4 0.8652
223 5TU 0.8649
224 7L4 0.8645
225 LZ4 0.8644
226 2UV 0.8640
227 2OX 0.8639
228 43H 0.8639
229 AJ8 0.8639
230 D64 0.8636
231 DQH 0.8634
232 1V3 0.8632
233 PIT 0.8631
234 CX5 0.8630
235 TMP 0.8627
236 D59 0.8626
237 FTK 0.8626
238 907 0.8624
239 FBC 0.8623
240 ZUF 0.8622
241 57D 0.8622
242 DMB 0.8621
243 5BX 0.8610
244 1Q4 0.8608
245 JNW 0.8605
246 MTA 0.8599
247 PCQ 0.8594
248 HWB 0.8593
249 AX1 0.8590
250 BK2 0.8590
251 0RA 0.8587
252 53X 0.8587
253 DZ3 0.8584
254 CMP 0.8583
255 H32 0.8576
256 DZ2 0.8569
257 KWV 0.8565
258 CT7 0.8562
259 MQS 0.8559
260 A4D 0.8537
261 FSE 0.8530
262 9JT 0.8527
263 GUS 0.8526
264 GMP 0.8520
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3UXM; Ligand: 0DN; 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: 3uxm.bio3) has 14 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 3UXM; Ligand: 0DN; 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: 3uxm.bio1) has 17 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 3UXM; Ligand: 0DN; 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: 3uxm.bio2) has 17 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 3UXM; Ligand: 0DN; 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: 3uxm.bio5) has 17 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 3UXM; Ligand: 0DN; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 5) in the query (biounit: 3uxm.bio5) has 17 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 3UXM; Ligand: 0DN; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 6) in the query (biounit: 3uxm.bio6) has 14 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 7; Query (leader) PDB : 3UXM; Ligand: 0DN; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 7) in the query (biounit: 3uxm.bio6) has 14 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 8; Query (leader) PDB : 3UXM; Ligand: 0DN; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 8) in the query (biounit: 3uxm.bio4) has 14 residues
No: Leader PDB Ligand Sequence Similarity
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