Receptor
PDB id Resolution Class Description Source Keywords
4NAL 1.8 Å EC: 2.7.7.60 ARABIDOPSIS THALIANA ISPD IN COMPLEX WITH TRIBROMODICHLORO-P ARABIDOPSIS THALIANA HERBICIDE ANTI-INFECTIVES PSEUDILIN NATURAL PRODUCT DRUGDISCOVERYALLOSTERIC INHIBITION ROSSMANN FOLD TRANSFERASETRANSFERASE-TRANSFERASE INHIBITOR COMPLEX
Ref.: PSEUDILINS: HALOGENATED, ALLOSTERIC INHIBITORS OF T NON-MEVALONATE PATHWAY ENZYME ISPD. ANGEW.CHEM.INT.ED.ENGL. V. 53 2235 2014
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CD A:403;
A:406;
A:405;
A:404;
A:407;
 Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
none;
 submit data
112.411 Cd [Cd+2...
K A:408;
A:413;
A:409;
A:412;
A:410;
A:411;
A:414;
 Part of Protein;
Part of Protein;
Invalid;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
 none;
none;
none;
none;
none;
none;
none;
 submit data
39.098 K [K+]
DTT A:402;
 Invalid;
 none;
 submit data
154.251 C4 H10 O2 S2 C([C@...
H70 A:401;
 Valid;
 none;
 ic50 = 2.2 uM
464.763 C10 H4 Br3 Cl2 N O c1c(c...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2YC5 1.6 Å EC: 2.7.7.60 INHIBITORS OF THE HERBICIDAL TARGET ISPD ARABIDOPSIS THALIANA TRANSFERASE NON-MEVALONATE-PATHWAY HERBICIDE ALLOSTERIC P
Ref.: INHIBITORS OF THE HERBICIDAL TARGET ISPD: ALLOSTERI BINDING. ANGEW.CHEM.INT.ED.ENGL. V. 50 7931 2011
Members (10)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 2YC3 ic50 = 0.14 uM MW5 C12 H9 Cl N4 O c1ccc(cc1)....
2 2YC5 ic50 = 0.035 uM 6BC C14 H9 Cl N4 O c1ccc(cc1)....
3 4NAK ic50 = 1.4 uM PBQ C10 H4 Br5 N O c1c(cc(c(c....
4 2YCM ic50 = 274 uM 30A C14 H10 Cl N3 O3 c1ccc(cc1)....
5 5MRP ic50 = 3 uM 6BC C14 H9 Cl N4 O c1ccc(cc1)....
6 4NAN ic50 = 19 uM 2JM C10 H5 Br4 N O c1cc(c(c(c....
7 5MRM ic50 = 9.3 uM Q9T C10 H4 Br2 F3 N O2 c1c(cc(c(c....
8 1W77 - C5P C9 H14 N3 O8 P C1=CN(C(=O....
9 4NAL ic50 = 2.2 uM H70 C10 H4 Br3 Cl2 N O c1c(cc(c(c....
10 5MRO ic50 = 2 uM Q9P C12 H9 Cl N4 O c1ccc(cc1)....
70% Homology Family (10)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 2YC3 ic50 = 0.14 uM MW5 C12 H9 Cl N4 O c1ccc(cc1)....
2 2YC5 ic50 = 0.035 uM 6BC C14 H9 Cl N4 O c1ccc(cc1)....
3 4NAK ic50 = 1.4 uM PBQ C10 H4 Br5 N O c1c(cc(c(c....
4 2YCM ic50 = 274 uM 30A C14 H10 Cl N3 O3 c1ccc(cc1)....
5 5MRP ic50 = 3 uM 6BC C14 H9 Cl N4 O c1ccc(cc1)....
6 4NAN ic50 = 19 uM 2JM C10 H5 Br4 N O c1cc(c(c(c....
7 5MRM ic50 = 9.3 uM Q9T C10 H4 Br2 F3 N O2 c1c(cc(c(c....
8 1W77 - C5P C9 H14 N3 O8 P C1=CN(C(=O....
9 4NAL ic50 = 2.2 uM H70 C10 H4 Br3 Cl2 N O c1c(cc(c(c....
10 5MRO ic50 = 2 uM Q9P C12 H9 Cl N4 O c1ccc(cc1)....
50% Homology Family (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 20 families.
1 1I52 - CTP C9 H16 N3 O14 P3 C1=CN(C(=O....
2 1INI - CDM C14 H25 N3 O14 P2 C[C@](CO)(....
3 2XWL - CTP C9 H16 N3 O14 P3 C1=CN(C(=O....
4 2XWM - C5P C9 H14 N3 O8 P C1=CN(C(=O....
5 4NAL ic50 = 2.2 uM H70 C10 H4 Br3 Cl2 N O c1c(cc(c(c....
6 5MRO ic50 = 2 uM Q9P C12 H9 Cl N4 O c1ccc(cc1)....
7 5HS2 - CTP C9 H16 N3 O14 P3 C1=CN(C(=O....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: H70; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 H70 1 1
2 IA2 0.520833 0.969697
3 PBQ 0.46 0.969697
Similar Ligands (3D)
Ligand no: 1; Ligand: H70; Similar ligands found: 316
No: Ligand Similarity coefficient
1 2JM 0.9707
2 BP3 0.9254
3 2GD 0.9233
4 B4O 0.9186
5 6J3 0.9178
6 6ZW 0.9173
7 WOE 0.9157
8 L13 0.9145
9 B2T 0.9133
10 TLF 0.9100
11 JWS 0.9092
12 SOV 0.9086
13 977 0.9080
14 5UD 0.9079
15 3RP 0.9078
16 W29 0.9078
17 A1Y 0.9077
18 ID8 0.9072
19 2JK 0.9071
20 6PB 0.9055
21 X11 0.9050
22 NE1 0.9049
23 BPY 0.9043
24 CK1 0.9028
25 BZE 0.9023
26 N8Z 0.9022
27 LFN 0.9020
28 AVX 0.9018
29 CNI 0.9009
30 DK1 0.9000
31 NE2 0.8986
32 BP6 0.8983
33 DPT 0.8980
34 LUM 0.8970
35 LJ3 0.8966
36 ZME 0.8956
37 TR4 0.8956
38 ANC 0.8950
39 XM5 0.8950
40 BQ5 0.8948
41 MIL 0.8942
42 3J8 0.8940
43 TIY 0.8940
44 43U 0.8937
45 M3E 0.8934
46 CK2 0.8928
47 JP2 0.8920
48 0XT 0.8917
49 6J9 0.8916
50 CC5 0.8915
51 MUR 0.8915
52 BBY 0.8912
53 3Y7 0.8911
54 THM 0.8906
55 5E4 0.8901
56 FQX 0.8900
57 28A 0.8899
58 30G 0.8898
59 OX2 0.8888
60 6QF 0.8880
61 TI7 0.8879
62 JGB 0.8878
63 DNQ 0.8874
64 WUB 0.8868
65 CJZ 0.8868
66 28B 0.8866
67 AUV 0.8861
68 AJY 0.8860
69 IQQ 0.8859
70 HRM 0.8857
71 0F9 0.8855
72 1WC 0.8855
73 EAJ 0.8854
74 HHS 0.8854
75 AY4 0.8853
76 CKA 0.8853
77 68A 0.8850
78 ONR 0.8849
79 5VL 0.8849
80 MXD 0.8847
81 1A7 0.8846
82 AMR 0.8845
83 L5D 0.8845
84 AH9 0.8840
85 5I5 0.8836
86 3DT 0.8834
87 V1T 0.8829
88 5AE 0.8829
89 EZN 0.8828
90 F2W 0.8823
91 FF2 0.8822
92 GPQ 0.8820
93 CH9 0.8819
94 Q4G 0.8817
95 WVV 0.8811
96 BP7 0.8809
97 6X9 0.8808
98 BZJ 0.8808
99 Z16 0.8806
100 7MX 0.8805
101 DK4 0.8804
102 URI 0.8804
103 GNM 0.8803
104 MUK 0.8803
105 L22 0.8800
106 K44 0.8796
107 GPK 0.8795
108 AJD 0.8794
109 PJW 0.8791
110 C0H 0.8791
111 XDK 0.8788
112 QZ8 0.8788
113 ADN 0.8785
114 5BT 0.8782
115 AKD 0.8779
116 K80 0.8776
117 G30 0.8775
118 X48 0.8772
119 SQ4 0.8772
120 N3W 0.8771
121 DRG 0.8770
122 344 0.8770
123 537 0.8770
124 BGU 0.8770
125 PCQ 0.8769
126 5AD 0.8767
127 GNV 0.8766
128 GF4 0.8761
129 B23 0.8760
130 KWB 0.8758
131 SQ7 0.8753
132 HJ8 0.8752
133 KTW 0.8752
134 UKV 0.8751
135 LL1 0.8750
136 NRA 0.8750
137 0W1 0.8750
138 ZSP 0.8748
139 4GU 0.8746
140 KF5 0.8746
141 5P3 0.8744
142 28N 0.8742
143 K3Y 0.8741
144 22L 0.8741
145 9UL 0.8741
146 ZYW 0.8737
147 2K8 0.8737
148 TJM 0.8736
149 64I 0.8736
150 7VF 0.8735
151 833 0.8735
152 MR6 0.8733
153 DXK 0.8733
154 JY4 0.8730
155 KCH 0.8730
156 HBI 0.8730
157 II4 0.8730
158 53X 0.8727
159 1KP 0.8726
160 4V2 0.8726
161 M1Z 0.8725
162 X6P 0.8725
163 1ZC 0.8721
164 Z2T 0.8719
165 9FE 0.8718
166 GMP 0.8716
167 2FA 0.8715
168 46P 0.8715
169 4KL 0.8714
170 P9I 0.8714
171 FC2 0.8713
172 H4B 0.8713
173 BPU 0.8711
174 BIO 0.8709
175 9FG 0.8708
176 BIK 0.8707
177 JRB 0.8705
178 50C 0.8703
179 DKX 0.8702
180 JR2 0.8700
181 ITE 0.8700
182 HQJ 0.8698
183 S2T 0.8698
184 8UY 0.8697
185 BNL 0.8697
186 U2Z 0.8695
187 XYP XYP 0.8694
188 X0W 0.8694
189 DNA 0.8693
190 XEV 0.8691
191 5TY 0.8690
192 5V7 0.8688
193 1FL 0.8687
194 774 0.8685
195 1VK 0.8684
196 VXX 0.8683
197 89J 0.8681
198 R20 0.8681
199 MPK 0.8681
200 1SF 0.8681
201 PEY 0.8681
202 GNG 0.8680
203 17C 0.8676
204 DKZ 0.8676
205 QKU 0.8672
206 5CD 0.8671
207 9AP 0.8670
208 S60 0.8670
209 0SY 0.8670
210 B21 0.8670
211 CJB 0.8667
212 FMQ 0.8665
213 JG8 0.8663
214 FHI 0.8663
215 IQZ 0.8663
216 M78 0.8661
217 54X 0.8661
218 A9O 0.8661
219 64E 0.8660
220 0FK 0.8660
221 F16 0.8659
222 AWE 0.8659
223 FWD 0.8659
224 ZRK 0.8658
225 E1K 0.8657
226 15N 0.8655
227 CZ0 0.8650
228 MNX 0.8650
229 56N 0.8649
230 THA 0.8648
231 TCR 0.8648
232 5N5 0.8644
233 CL9 0.8643
234 3L1 0.8642
235 9CE 0.8640
236 AA 0.8640
237 64C 0.8640
238 5F8 0.8638
239 ZYR 0.8637
240 6FB 0.8635
241 8HC 0.8634
242 RPP 0.8634
243 M5H 0.8634
244 TT4 0.8631
245 ANF 0.8630
246 KYA 0.8630
247 15Q 0.8628
248 ELH 0.8628
249 AD3 0.8628
250 9ZE 0.8622
251 LDC 0.8621
252 K25 0.8620
253 LDR 0.8620
254 1HN 0.8620
255 JRO 0.8620
256 0JD 0.8620
257 5FD 0.8619
258 NOS 0.8619
259 N2M 0.8618
260 6L6 0.8618
261 92G 0.8616
262 2WU 0.8615
263 5TZ 0.8615
264 ABJ 0.8610
265 2LT 0.8609
266 8NX 0.8608
267 8HH 0.8607
268 MEX 0.8606
269 S98 0.8604
270 AH3 0.8603
271 NDG 0.8601
272 25O 0.8599
273 GVG 0.8597
274 MTA 0.8592
275 AVA 0.8592
276 G12 0.8591
277 G1P 0.8589
278 8MO 0.8589
279 FLV 0.8588
280 GA2 0.8588
281 1DR 0.8587
282 NIY 0.8586
283 ESI 0.8580
284 XZ8 0.8580
285 CP6 0.8580
286 MZR 0.8579
287 4GP 0.8578
288 GZ2 0.8577
289 52C 0.8575
290 CWD 0.8575
291 SG2 0.8574
292 F40 0.8572
293 FTV 0.8570
294 2FQ 0.8570
295 LLT 0.8570
296 3VX 0.8569
297 49O 0.8568
298 DBQ 0.8566
299 78Y 0.8565
300 6TZ 0.8565
301 CTN 0.8565
302 J9Q 0.8562
303 B56 0.8560
304 43S 0.8553
305 3QV 0.8550
306 CPW 0.8550
307 PVQ 0.8548
308 WS7 0.8547
309 BA5 0.8542
310 TXQ 0.8540
311 5VJ 0.8536
312 KYN 0.8535
313 N2Z 0.8533
314 E1T 0.8530
315 0RY 0.8529
316 7I2 0.8512
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2YC5; Ligand: 6BC; 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: 2yc5.bio1) has 37 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 2YC5; Ligand: 6BC; 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: 2yc5.bio1) has 37 residues
No: Leader PDB Ligand Sequence Similarity
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