Receptor
PDB id Resolution Class Description Source Keywords
4B4B 2.1 Å EC: 2.7.7.74 PSEUDOMONAS AERUGINOSA RMLA IN COMPLEX WITH ALLOSTERIC INHIB PSEUDOMONAS AERUGINOSA PAO1 TRANSFERASE
Ref.: ALLOSTERIC COMPETITIVE INHIBITORS OF THE GLUCOSE-1-THYMIDYLYLTRANSFERASE (RMLA) FROM PSEUDOMONAS AERUG ACS CHEM. BIOL. V. 8 387 2013
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CL A:1294;
B:1294;
C:1294;
D:1294;
 Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
 submit data
35.453 Cl [Cl-]
GJB A:400;
B:400;
C:400;
D:400;
 Valid;
Valid;
Valid;
Valid;
 none;
none;
none;
none;
 submit data
232.235 C12 H12 N2 O3 c1ccc...
MES A:1295;
B:1295;
C:1295;
 Invalid;
Invalid;
Invalid;
 none;
none;
none;
 submit data
195.237 C6 H13 N O4 S C1COC...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4ASJ 2.25 Å EC: 2.7.7.74 PSEUDOMONAS AERUGINOSA RMLA IN COMPLEX WITH ALLOSTERIC INHIB PSEUDOMONAS AERUGINOSA TRANSFERASE
Ref.: ALLOSTERIC COMPETITIVE INHIBITORS OF THE GLUCOSE-1-THYMIDYLYLTRANSFERASE (RMLA) FROM PSEUDOMONAS AERUG ACS CHEM. BIOL. V. 8 387 2013
Members (16)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 4ASJ Kd = 0.028 uM N6A C18 H18 N4 O4 S CN(C1=C(N(....
2 1G1L - DAU C16 H26 N2 O16 P2 CC1=CN(C(=....
3 4B42 - 942 C16 H20 N4 O3 CCCCN1C(=C....
4 4B4G ic50 = 0.175 uM KKT C16 H22 N4 O4 S CCCCS(=O)(....
5 4B4B - GJB C12 H12 N2 O3 c1ccc(cc1)....
6 4B4M ic50 = 0.205 uM JWT C18 H17 F N4 O4 S CN(C1=C(N(....
7 3ZLK ic50 = 1.32 uM Y46 C17 H16 N4 O4 S c1ccc(cc1)....
8 4B2W - BZ0 C18 H16 N4 O3 c1ccc(cc1)....
9 1G0R - THM C10 H14 N2 O5 CC1=CN(C(=....
10 4ARW Kd = 0.074 uM HNR C15 H20 N4 O4 S CCCCN1C(=C....
11 3ZLL Kd = 0.395 uM 4WF C11 H11 N3 O3 c1ccc(cc1)....
12 4B5B ic50 = 0.387 uM BBE C19 H20 N4 O4 S Cc1cccc(c1....
13 4ASY - N5Y C19 H18 N4 O3 CN(C1=C(N(....
14 1FXO - TMP C10 H15 N2 O8 P CC1=CN(C(=....
15 4B3U ic50 = 4.7 uM NWL C13 H16 N4 O2 CCNC1=C(N(....
16 4B2X - NIQ C13 H22 N4 O2 CCCCN1C(=C....
70% Homology Family (24)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 4ASJ Kd = 0.028 uM N6A C18 H18 N4 O4 S CN(C1=C(N(....
2 1G1L - DAU C16 H26 N2 O16 P2 CC1=CN(C(=....
3 4B42 - 942 C16 H20 N4 O3 CCCCN1C(=C....
4 4B4G ic50 = 0.175 uM KKT C16 H22 N4 O4 S CCCCS(=O)(....
5 4B4B - GJB C12 H12 N2 O3 c1ccc(cc1)....
6 4B4M ic50 = 0.205 uM JWT C18 H17 F N4 O4 S CN(C1=C(N(....
7 3ZLK ic50 = 1.32 uM Y46 C17 H16 N4 O4 S c1ccc(cc1)....
8 4B2W - BZ0 C18 H16 N4 O3 c1ccc(cc1)....
9 1G0R - THM C10 H14 N2 O5 CC1=CN(C(=....
10 4ARW Kd = 0.074 uM HNR C15 H20 N4 O4 S CCCCN1C(=C....
11 3ZLL Kd = 0.395 uM 4WF C11 H11 N3 O3 c1ccc(cc1)....
12 4B5B ic50 = 0.387 uM BBE C19 H20 N4 O4 S Cc1cccc(c1....
13 4ASY - N5Y C19 H18 N4 O3 CN(C1=C(N(....
14 1FXO - TMP C10 H15 N2 O8 P CC1=CN(C(=....
15 4B3U ic50 = 4.7 uM NWL C13 H16 N4 O2 CCNC1=C(N(....
16 4B2X - NIQ C13 H22 N4 O2 CCCCN1C(=C....
17 1IIM - TTP C10 H17 N2 O14 P3 CC1=CN(C(=....
18 1IIN - UPG C15 H24 N2 O17 P2 C1=CN(C(=O....
19 1MP3 - TTP C10 H17 N2 O14 P3 CC1=CN(C(=....
20 1MP4 - UPG C15 H24 N2 O17 P2 C1=CN(C(=O....
21 3PKQ - DGT C10 H16 N5 O13 P3 c1nc2c(n1[....
22 6B5E - TYD C10 H16 N2 O11 P2 CC1=CN(C(=....
23 6B5K - TYD C10 H16 N2 O11 P2 CC1=CN(C(=....
24 1LVW - TYD C10 H16 N2 O11 P2 CC1=CN(C(=....
50% Homology Family (24)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 4ASJ Kd = 0.028 uM N6A C18 H18 N4 O4 S CN(C1=C(N(....
2 1G1L - DAU C16 H26 N2 O16 P2 CC1=CN(C(=....
3 4B42 - 942 C16 H20 N4 O3 CCCCN1C(=C....
4 4B4G ic50 = 0.175 uM KKT C16 H22 N4 O4 S CCCCS(=O)(....
5 4B4B - GJB C12 H12 N2 O3 c1ccc(cc1)....
6 4B4M ic50 = 0.205 uM JWT C18 H17 F N4 O4 S CN(C1=C(N(....
7 3ZLK ic50 = 1.32 uM Y46 C17 H16 N4 O4 S c1ccc(cc1)....
8 4B2W - BZ0 C18 H16 N4 O3 c1ccc(cc1)....
9 1G0R - THM C10 H14 N2 O5 CC1=CN(C(=....
10 4ARW Kd = 0.074 uM HNR C15 H20 N4 O4 S CCCCN1C(=C....
11 3ZLL Kd = 0.395 uM 4WF C11 H11 N3 O3 c1ccc(cc1)....
12 4B5B ic50 = 0.387 uM BBE C19 H20 N4 O4 S Cc1cccc(c1....
13 4ASY - N5Y C19 H18 N4 O3 CN(C1=C(N(....
14 1FXO - TMP C10 H15 N2 O8 P CC1=CN(C(=....
15 4B3U ic50 = 4.7 uM NWL C13 H16 N4 O2 CCNC1=C(N(....
16 4B2X - NIQ C13 H22 N4 O2 CCCCN1C(=C....
17 1IIM - TTP C10 H17 N2 O14 P3 CC1=CN(C(=....
18 1IIN - UPG C15 H24 N2 O17 P2 C1=CN(C(=O....
19 1MP3 - TTP C10 H17 N2 O14 P3 CC1=CN(C(=....
20 1MP4 - UPG C15 H24 N2 O17 P2 C1=CN(C(=O....
21 3PKQ - DGT C10 H16 N5 O13 P3 c1nc2c(n1[....
22 6B5E - TYD C10 H16 N2 O11 P2 CC1=CN(C(=....
23 6B5K - TYD C10 H16 N2 O11 P2 CC1=CN(C(=....
24 1LVW - TYD C10 H16 N2 O11 P2 CC1=CN(C(=....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: GJB; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 GJB 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: GJB; Similar ligands found: 281
No: Ligand Similarity coefficient
1 3G3 0.9408
2 TPM 0.9407
3 0X2 0.9368
4 MJW 0.9316
5 D8Y 0.9302
6 T07 0.9251
7 AOY 0.9231
8 BG8 0.9201
9 LJ1 0.9197
10 CBE 0.9197
11 6NJ 0.9196
12 WCU 0.9182
13 1Q4 0.9179
14 L12 0.9175
15 T03 0.9173
16 UAY 0.9164
17 IW1 0.9162
18 IW2 0.9160
19 9JT 0.9138
20 3WK 0.9133
21 DX6 0.9123
22 C4E 0.9113
23 H0V 0.9111
24 F18 0.9111
25 LR2 0.9085
26 6DQ 0.9080
27 LJ2 0.9078
28 AP6 0.9076
29 RNK 0.9074
30 NW1 0.9071
31 3IP 0.9070
32 XYS XYS 0.9065
33 DFL 0.9065
34 3WO 0.9064
35 3WN 0.9064
36 DCN 0.9063
37 B5A 0.9062
38 TYP 0.9056
39 XYP XYP 0.9051
40 5S9 0.9037
41 1V4 0.9030
42 TH1 0.9026
43 SJR 0.9022
44 XYP XYS 0.9010
45 D64 0.9006
46 OA4 0.8998
47 5VU 0.8998
48 TQ3 0.8996
49 IEE 0.8986
50 7G0 0.8986
51 20D 0.8975
52 IMK 0.8960
53 397 0.8960
54 FY8 0.8959
55 6WR 0.8955
56 6IP 0.8955
57 VT3 0.8952
58 M3W 0.8952
59 TQ4 0.8947
60 GJG 0.8946
61 GEN 0.8944
62 6QT 0.8934
63 RCM 0.8930
64 OLU 0.8917
65 NXB 0.8910
66 ZRK 0.8909
67 6BK 0.8907
68 47X 0.8906
69 ZRL 0.8902
70 CMG 0.8900
71 6H2 0.8900
72 WLH 0.8896
73 1V3 0.8894
74 2M7 0.8893
75 KBA 0.8892
76 1V1 0.8892
77 7EH 0.8887
78 SFY 0.8886
79 0SY 0.8885
80 P2L 0.8884
81 3GX 0.8883
82 XDL XYP 0.8882
83 68B 0.8882
84 7EL 0.8878
85 NAR 0.8875
86 26C 0.8873
87 4WF 0.8872
88 0ON 0.8871
89 0XR 0.8869
90 H35 0.8869
91 CHQ 0.8869
92 EXG 0.8867
93 3F4 0.8867
94 3D8 0.8867
95 DE7 0.8863
96 F40 0.8863
97 SZ5 0.8861
98 GB4 0.8861
99 RGK 0.8860
100 4K2 0.8858
101 P4T 0.8856
102 IW4 0.8853
103 7ZO 0.8850
104 C2M 0.8848
105 A73 0.8848
106 5OR 0.8846
107 8M5 0.8845
108 PMM 0.8844
109 G2V 0.8841
110 STL 0.8840
111 H4B 0.8840
112 LVY 0.8838
113 C5Q 0.8834
114 0DF 0.8834
115 2QU 0.8833
116 3JN 0.8832
117 RE2 0.8831
118 EES 0.8830
119 NKI 0.8828
120 A18 0.8828
121 1A6 0.8827
122 ERZ 0.8826
123 38E 0.8826
124 3IB 0.8818
125 833 0.8817
126 YX1 0.8815
127 AX5 0.8814
128 7FZ 0.8813
129 S8P 0.8810
130 FNA 0.8809
131 PE2 0.8805
132 3G1 0.8805
133 NAL 0.8804
134 7L4 0.8803
135 ESE 0.8801
136 2L1 0.8801
137 25F 0.8800
138 5M2 0.8799
139 2L2 0.8797
140 E9L 0.8797
141 3JL 0.8796
142 XYP XDN 0.8794
143 4CN 0.8792
144 OJD 0.8791
145 FD7 0.8788
146 AVX 0.8783
147 IDD 0.8782
148 5ER 0.8780
149 ZEA 0.8778
150 2P3 0.8777
151 IW5 0.8777
152 4JV 0.8775
153 P4L 0.8774
154 H2B 0.8773
155 STZ 0.8772
156 U13 0.8770
157 FCW 0.8770
158 S0D 0.8768
159 TCL 0.8767
160 PLP 0.8765
161 YTZ 0.8764
162 UN4 0.8763
163 QME 0.8761
164 5CK 0.8760
165 4AF 0.8759
166 08C 0.8756
167 EF2 0.8749
168 6J5 0.8748
169 96Z 0.8748
170 TRP 0.8748
171 NIY 0.8748
172 5NN 0.8747
173 DX2 0.8747
174 8KW 0.8746
175 ZTW 0.8746
176 3JC 0.8744
177 MW5 0.8743
178 5TO 0.8742
179 ADN 0.8741
180 0OK 0.8740
181 7PS 0.8737
182 CDJ 0.8737
183 TGW 0.8731
184 ZIP 0.8731
185 4FE 0.8730
186 H2W 0.8729
187 XYS XYP 0.8729
188 5R8 0.8728
189 LJ4 0.8727
190 4BX 0.8725
191 A51 0.8725
192 XDN XYP 0.8720
193 H75 0.8720
194 4ZF 0.8718
195 2LT 0.8714
196 EQW 0.8714
197 JOE 0.8712
198 AUY 0.8707
199 HBI 0.8706
200 5R9 0.8704
201 2JX 0.8704
202 0NJ 0.8702
203 L2K 0.8702
204 LI7 0.8701
205 XIL 0.8701
206 CMP 0.8699
207 536 0.8697
208 FPL 0.8696
209 VJJ 0.8689
210 SOJ 0.8686
211 1CY 0.8684
212 VIB 0.8681
213 1V8 0.8679
214 FT6 0.8678
215 NYJ 0.8676
216 H4T 0.8674
217 BSU 0.8671
218 CX5 0.8668
219 531 0.8666
220 4EU 0.8665
221 8BD 0.8663
222 D59 0.8661
223 Q5M 0.8659
224 2Q0 0.8658
225 120 0.8655
226 W8L 0.8654
227 JF8 0.8654
228 27F 0.8654
229 MQ1 0.8651
230 3AK 0.8650
231 3SU 0.8644
232 QC1 0.8639
233 JON 0.8637
234 ZYC 0.8635
235 A6H 0.8635
236 AGI 0.8635
237 BC3 0.8633
238 6WU 0.8632
239 5F1 0.8632
240 WG8 0.8632
241 BMZ 0.8631
242 BJ4 0.8627
243 LU2 0.8626
244 JA3 0.8623
245 YUG 0.8621
246 TMG 0.8620
247 EAT 0.8620
248 Y27 0.8617
249 A8S 0.8616
250 GFE 0.8613
251 XIF XYP 0.8607
252 XYP XIF 0.8607
253 J84 0.8600
254 83D 0.8599
255 MJ5 0.8597
256 AUE 0.8594
257 MMS 0.8593
258 S7D 0.8593
259 205 0.8591
260 AUG 0.8587
261 BIO 0.8586
262 FER 0.8584
263 0QA 0.8575
264 GJK 0.8568
265 42R 0.8567
266 TB8 0.8564
267 FT3 0.8562
268 IPJ 0.8560
269 JNW 0.8551
270 GAT 0.8551
271 5E5 0.8549
272 16Z 0.8547
273 LZ5 0.8544
274 ENO 0.8539
275 DHC 0.8529
276 Y70 0.8529
277 6XC 0.8523
278 DZ2 0.8515
279 G6P 0.8512
280 K97 0.8509
281 7N8 0.8505
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4ASJ; Ligand: N6A; 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: 4asj.bio1) has 94 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 4ASJ; Ligand: N6A; 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: 4asj.bio1) has 94 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 4ASJ; Ligand: N6A; 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: 4asj.bio3) has 133 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 4ASJ; Ligand: N6A; 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: 4asj.bio3) has 133 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 4ASJ; Ligand: N6A; 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: 4asj.bio2) has 132 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 4ASJ; Ligand: N6A; 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: 4asj.bio2) has 132 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 7; Query (leader) PDB : 4ASJ; Ligand: N6A; 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: 4asj.bio4) has 94 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 8; Query (leader) PDB : 4ASJ; Ligand: N6A; 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: 4asj.bio4) has 94 residues
No: Leader PDB Ligand Sequence Similarity
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