Receptor
PDB id Resolution Class Description Source Keywords
2YC3 1.4 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
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CD A:1306;
A:1307;
A:1308;
Invalid;
Invalid;
Invalid;
none;
none;
none;
submit data
112.411 Cd [Cd+2...
CU A:1303;
A:1304;
Part of Protein;
Part of Protein;
none;
none;
submit data
63.546 Cu [Cu+2...
MW5 A:1301;
Valid;
none;
ic50 = 0.14 uM
260.679 C12 H9 Cl N4 O c1ccc...
NA A:1302;
A:1305;
Part of Protein;
Part of Protein;
none;
none;
submit data
22.99 Na [Na+]
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 (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 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....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: MW5; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 MW5 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: MW5; Similar ligands found: 235
No: Ligand Similarity coefficient
1 Q9P 0.9973
2 4WF 0.9460
3 6BC 0.9432
4 B5A 0.9333
5 B4L 0.9280
6 WCU 0.9273
7 E9P 0.9260
8 C4E 0.9256
9 1Q4 0.9219
10 HA6 0.9208
11 PYU 0.9186
12 MJ5 0.9164
13 AX8 0.9159
14 22T 0.9145
15 69K 0.9130
16 NWL 0.9117
17 QUG 0.9110
18 4AU 0.9110
19 H35 0.9101
20 3D8 0.9098
21 12R 0.9095
22 3IP 0.9090
23 9VQ 0.9088
24 NAL 0.9085
25 P2L 0.9082
26 0FR 0.9080
27 3WN 0.9075
28 3WO 0.9075
29 EVO 0.9071
30 8OB 0.9071
31 GXG 0.9071
32 CUH 0.9069
33 8OE 0.9065
34 4YE 0.9063
35 EMU 0.9059
36 RK4 0.9047
37 0QV 0.9043
38 GZV 0.9035
39 NKI 0.9033
40 FPL 0.9031
41 UAY 0.9023
42 TGW 0.9021
43 DCN 0.9008
44 3AK 0.9001
45 DE7 0.8996
46 CUT 0.8994
47 96Z 0.8994
48 7QY 0.8992
49 0OM 0.8986
50 E9S 0.8983
51 BC3 0.8981
52 30A 0.8981
53 LI7 0.8980
54 6C5 0.8979
55 AP6 0.8976
56 FT6 0.8973
57 CHQ 0.8970
58 WLH 0.8969
59 BIE 0.8968
60 PW1 0.8965
61 D1Y 0.8960
62 TRP 0.8959
63 LR2 0.8953
64 1AJ 0.8949
65 CH8 0.8949
66 AJD 0.8946
67 ENG 0.8944
68 JE7 0.8944
69 SOJ 0.8940
70 JNS 0.8935
71 X2M 0.8932
72 RVE 0.8923
73 A7Q 0.8921
74 AKD 0.8921
75 7ZO 0.8918
76 NAR 0.8918
77 11X 0.8911
78 JA3 0.8909
79 6MW 0.8906
80 HHV 0.8906
81 KYN 0.8905
82 XIF XYP 0.8897
83 SIZ 0.8896
84 0OY 0.8892
85 A4V 0.8888
86 2L1 0.8885
87 LI4 0.8885
88 PV4 0.8883
89 LVY 0.8879
90 3WK 0.8877
91 GXD 0.8876
92 H4B 0.8876
93 7M2 0.8874
94 JF5 0.8871
95 3IL 0.8864
96 848 0.8860
97 4EU 0.8855
98 QEI 0.8852
99 CX4 0.8852
100 XYP XYP 0.8851
101 YX1 0.8849
102 3JC 0.8849
103 27M 0.8846
104 GU7 0.8845
105 9KZ 0.8842
106 M77 0.8842
107 39Z 0.8841
108 STZ 0.8840
109 4GU 0.8838
110 TCL 0.8838
111 XDL XYP 0.8837
112 TCC 0.8834
113 6DQ 0.8833
114 W1G 0.8831
115 3SU 0.8830
116 4Z9 0.8830
117 EQA 0.8830
118 MBP 0.8828
119 CTE 0.8822
120 PLR 0.8818
121 DBE 0.8816
122 6XC 0.8814
123 Q5M 0.8812
124 3D1 0.8811
125 XYP XDN 0.8809
126 272 0.8805
127 NHT 0.8804
128 FT3 0.8804
129 F5C 0.8791
130 ADN 0.8788
131 J47 0.8785
132 NIY 0.8784
133 PFT 0.8783
134 2AN 0.8780
135 4KR 0.8779
136 FT1 0.8778
137 0OP 0.8773
138 BGK 0.8772
139 PLP 0.8771
140 G8V 0.8769
141 XYP XIF 0.8767
142 Q8G 0.8767
143 PMM 0.8767
144 FWD 0.8765
145 ZEA 0.8763
146 2L2 0.8762
147 5R9 0.8761
148 RE4 0.8761
149 SCE 0.8756
150 9JT 0.8755
151 XYS XYS 0.8754
152 613 0.8747
153 PMP 0.8747
154 S46 0.8745
155 X04 0.8743
156 GJB 0.8743
157 QUB 0.8738
158 AMR 0.8736
159 CUQ 0.8733
160 IDZ 0.8731
161 HO6 0.8728
162 CC5 0.8724
163 SLY 0.8724
164 4JV 0.8723
165 XIL 0.8718
166 QRP 0.8713
167 DBS 0.8712
168 XYP XIM 0.8712
169 5AD 0.8705
170 TMG 0.8704
171 47V 0.8704
172 PXP 0.8699
173 ZSP 0.8697
174 MUR 0.8693
175 XDN XYP 0.8689
176 3LJ 0.8689
177 Q8D 0.8689
178 62P 0.8688
179 M02 0.8688
180 FB4 0.8687
181 TPM 0.8683
182 CWU 0.8677
183 C82 0.8672
184 JY2 0.8671
185 BZM 0.8671
186 XYS XYP 0.8669
187 YUG 0.8664
188 FT2 0.8657
189 JXT 0.8656
190 8Y7 0.8654
191 PPN 0.8652
192 YKG 0.8651
193 4P8 0.8649
194 6HP 0.8646
195 HX8 0.8645
196 4MP 0.8643
197 DX6 0.8641
198 H7S 0.8633
199 2SK 0.8632
200 67Y 0.8631
201 BG6 0.8631
202 GNR 0.8630
203 HBI 0.8628
204 MMS 0.8627
205 5TO 0.8623
206 AWE 0.8622
207 ZT2 0.8621
208 G6P 0.8614
209 CHV 0.8609
210 OJD 0.8608
211 LJ4 0.8607
212 NPL 0.8607
213 M5H 0.8606
214 HXY 0.8601
215 B21 0.8601
216 9UL 0.8599
217 CBE 0.8597
218 KF5 0.8596
219 MEX 0.8587
220 YE6 0.8585
221 BY5 0.8584
222 3AD 0.8583
223 DTR 0.8578
224 LHY 0.8576
225 NCV 0.8563
226 CLU 0.8562
227 ING 0.8561
228 ZIP 0.8556
229 KWB 0.8553
230 TYP 0.8552
231 WVV 0.8548
232 Y3J 0.8538
233 RVN 0.8538
234 LQG 0.8536
235 78U 0.8520
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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