Receptor
PDB id Resolution Class Description Source Keywords
3zll 2 Å EC: 2.7.7.74 PSEUDOMONAS AERUGINOSA RMLA IN COMPLEX WITH ALLOSTERIC INHIB PSEUDOMONAS AERUGINOSA PAO1 TRANSFERASE THYMIDYLYLTRANSFERASE ALLOSTERIC INHIBITOR
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 D:1294;
A:1296;
B:1295;
C:1294;
 Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
 submit data
35.453 Cl [Cl-]
4WF D:400;
B:400;
A:400;
C:400;
 Valid;
Valid;
Valid;
Valid;
 none;
none;
none;
none;
 Kd = 0.395 uM
233.223 C11 H11 N3 O3 c1ccc...
GOL A:1294;
B:1294;
A:1295;
 Invalid;
Invalid;
Invalid;
 none;
none;
none;
 submit data
92.094 C3 H8 O3 C(C(C...
MES A:450;
C:450;
B:450;
 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: 4WF; Similar ligands found: 6
No: Ligand ECFP6 Tc MDL keys Tc
1 4WF 1 1
2 NWL 0.444444 0.883333
3 Y46 0.432836 0.710526
4 N6A 0.426471 0.675325
5 BZ0 0.405797 0.931035
6 N5Y 0.402778 0.866667
Similar Ligands (3D)
Ligand no: 1; Ligand: 4WF; Similar ligands found: 284
No: Ligand Similarity coefficient
1 Q9P 0.9597
2 B5A 0.9547
3 BC3 0.9489
4 MJ5 0.9482
5 MW5 0.9460
6 FPL 0.9421
7 PW1 0.9386
8 CH8 0.9378
9 A4V 0.9365
10 E9P 0.9359
11 69K 0.9316
12 JA3 0.9315
13 8OB 0.9297
14 3AK 0.9296
15 PYU 0.9294
16 8OE 0.9288
17 EXG 0.9278
18 2N0 0.9263
19 STZ 0.9251
20 YX1 0.9251
21 DCN 0.9251
22 DYZ 0.9195
23 12R 0.9194
24 A6H 0.9183
25 MMS 0.9182
26 H35 0.9178
27 FWD 0.9167
28 BIE 0.9164
29 RNK 0.9160
30 3B4 0.9132
31 FNA 0.9131
32 ITW 0.9130
33 CWD 0.9122
34 GNW 0.9119
35 CMU 0.9119
36 CGW 0.9113
37 CLU 0.9112
38 1U7 0.9110
39 DIH 0.9099
40 PLR 0.9098
41 BWD 0.9093
42 54F 0.9090
43 PVQ 0.9086
44 96Z 0.9086
45 AX8 0.9085
46 DTE 0.9077
47 QTS 0.9076
48 3IL 0.9075
49 9E3 0.9073
50 848 0.9070
51 OUB 0.9065
52 PVK 0.9065
53 PLP 0.9058
54 IWD 0.9044
55 S7G 0.9042
56 SOJ 0.9040
57 CHQ 0.9039
58 CTE 0.9039
59 KYN 0.9029
60 C6Z 0.9028
61 TCC 0.9025
62 DE7 0.9025
63 DTR 0.9023
64 5OU 0.9021
65 TCL 0.9021
66 S3C 0.9019
67 0QV 0.9018
68 YUG 0.9017
69 FT3 0.9016
70 11X 0.9015
71 HBI 0.9014
72 FUZ 0.9014
73 SIZ 0.9012
74 3LJ 0.9007
75 NIY 0.9004
76 AC2 0.9004
77 TRP 0.9002
78 DAH 0.9001
79 4EU 0.8999
80 QUB 0.8994
81 2J5 0.8994
82 YOF 0.8988
83 HXY 0.8987
84 L21 0.8978
85 HX8 0.8974
86 DNB 0.8973
87 ZEA 0.8972
88 FT2 0.8971
89 FB4 0.8969
90 BDJ 0.8964
91 BG6 0.8961
92 G6P 0.8957
93 HWD 0.8954
94 PMP 0.8954
95 3IP 0.8951
96 HLP 0.8945
97 9JH 0.8945
98 HHV 0.8944
99 X04 0.8943
100 IM4 0.8943
101 QTV 0.8943
102 FT1 0.8939
103 536 0.8938
104 7Z9 0.8934
105 VJP 0.8932
106 531 0.8930
107 0OY 0.8930
108 Z25 0.8930
109 JXQ 0.8930
110 PV4 0.8929
111 9W5 0.8925
112 IM5 0.8924
113 1YO 0.8923
114 XYS XYS 0.8923
115 JMQ 0.8922
116 9VQ 0.8919
117 KZ9 0.8917
118 PMM 0.8916
119 QJA 0.8913
120 AGV 0.8913
121 NWD 0.8912
122 CPW 0.8909
123 50Q 0.8909
124 G8V 0.8906
125 NHT 0.8905
126 22F 0.8900
127 S0I 0.8898
128 4FP 0.8896
129 H4T 0.8895
130 W1G 0.8895
131 DJL 0.8894
132 MBY 0.8889
133 GLP 0.8884
134 RE4 0.8883
135 EYY 0.8881
136 AEY 0.8872
137 GJB 0.8872
138 THM 0.8868
139 IOP 0.8863
140 IBC 0.8861
141 IYR 0.8858
142 BY5 0.8858
143 TZM 0.8857
144 OX2 0.8843
145 BZQ 0.8842
146 GU7 0.8842
147 AMR 0.8841
148 2K8 0.8837
149 TR7 0.8836
150 H48 0.8831
151 TLM 0.8831
152 7VY 0.8829
153 5WN 0.8826
154 RK4 0.8825
155 MDR 0.8822
156 I2E 0.8819
157 2AN 0.8817
158 V15 0.8815
159 BZM 0.8814
160 6BC 0.8809
161 ISC 0.8809
162 9BF 0.8806
163 R7T 0.8799
164 0OP 0.8799
165 3W1 0.8798
166 CW6 0.8796
167 PXP 0.8790
168 5MD 0.8787
169 JF5 0.8785
170 3G3 0.8784
171 ENO 0.8782
172 AX4 0.8778
173 B41 0.8776
174 3QO 0.8775
175 6HP 0.8775
176 L12 0.8771
177 CC5 0.8769
178 3D1 0.8763
179 2LT 0.8763
180 PZP 0.8763
181 PLP PMP 0.8763
182 LVP 0.8759
183 TLE 0.8758
184 UQ1 0.8757
185 Q5M 0.8752
186 VIB 0.8750
187 DBE 0.8749
188 XYP XYP 0.8747
189 QIF 0.8746
190 6HO 0.8744
191 GA2 0.8743
192 PQT 0.8741
193 HVE 0.8741
194 SLY 0.8737
195 A7M 0.8736
196 KF5 0.8736
197 S46 0.8733
198 F0C 0.8732
199 S0F 0.8732
200 M1D 0.8729
201 5AD 0.8728
202 KUP 0.8727
203 16Z 0.8720
204 DCZ 0.8717
205 M02 0.8716
206 0QW 0.8715
207 URI 0.8714
208 YF3 0.8711
209 B1T 0.8710
210 TOM 0.8708
211 ABF 0.8704
212 4MP 0.8701
213 9F8 0.8700
214 DUR 0.8697
215 NAG 0.8697
216 A8K 0.8692
217 2OH 0.8685
218 QH3 0.8685
219 BM3 0.8685
220 4KR 0.8684
221 LL2 0.8682
222 CTN 0.8681
223 ADN 0.8680
224 4VT 0.8679
225 RUG 0.8679
226 SYE 0.8676
227 GNG 0.8675
228 MUR 0.8673
229 42R 0.8670
230 6C5 0.8668
231 NB1 0.8667
232 MP5 0.8665
233 1CY 0.8661
234 IWH 0.8660
235 M6P 0.8650
236 0OL 0.8650
237 HO6 0.8649
238 S0G 0.8645
239 NOS 0.8645
240 CU5 0.8638
241 TSR 0.8638
242 XYP XYS 0.8631
243 QLI 0.8630
244 XYA 0.8629
245 AVA 0.8628
246 3VR 0.8623
247 FMC 0.8621
248 LIP 0.8619
249 IMH 0.8616
250 OJD 0.8615
251 ZYC 0.8615
252 57O 0.8611
253 BGP 0.8610
254 SX3 0.8600
255 TYR 0.8598
256 9PL 0.8595
257 XYP AHR 0.8595
258 JO5 0.8595
259 327 0.8592
260 7ZO 0.8591
261 XYP XIF 0.8590
262 3Y7 0.8588
263 39E 0.8585
264 4JV 0.8585
265 M3Q 0.8585
266 IOS 0.8585
267 39B 0.8584
268 FMB 0.8578
269 CC7 0.8576
270 IBM 0.8570
271 8XL 0.8566
272 F6R 0.8557
273 TL5 0.8556
274 9VZ 0.8555
275 M01 0.8555
276 LR2 0.8549
277 GVQ 0.8547
278 3M8 0.8545
279 EUH 0.8537
280 MQB 0.8536
281 N2Y 0.8534
282 FM2 0.8534
283 DTY 0.8532
284 TH4 0.8519
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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