Receptor
PDB id Resolution Class Description Source Keywords
5EKW 1.1 Å EC: 4.2.1.19 A. THALIANA IGPD2 IN COMPLEX WITH THE RACEMATE OF THE TRIAZO PHOSPHONATE INHIBITOR, C348 ARABIDOPSIS THALIANA HERBICIDE DEVELOPMENT HISTIDINE BIOSYNTHESIS INHIBITOR COMDEHYDRATASE LYASE
Ref.: MIRROR-IMAGE PACKING PROVIDES A MOLECULAR BASIS FOR NANOMOLAR EQUIPOTENCY OF ENANTIOMERS OF AN EXPERIME HERBICIDE. ANGEW.CHEM.INT.ED.ENGL. V. 55 13485 2016
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
MN A:401;
A:402;
 Invalid;
Invalid;
 none;
none;
 submit data
54.938 Mn [Mn+2...
EDO A:410;
A:407;
A:408;
A:405;
A:406;
A:409;
 Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
none;
none;
 submit data
62.068 C2 H6 O2 C(CO)...
TRS A:412;
A:411;
 Invalid;
Invalid;
 none;
none;
 submit data
122.143 C4 H12 N O3 C(C(C...
CL A:413;
 Invalid;
 none;
 submit data
35.453 Cl [Cl-]
5LD A:404;
 Valid;
 none;
 submit data
207.124 C5 H10 N3 O4 P c1ncn...
5DL A:403;
 Valid;
 none;
 submit data
207.124 C5 H10 N3 O4 P c1ncn...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5ELW 1.4 Å EC: 4.2.1.19 A. THALIANA IGPD2 IN COMPLEX WITH THE TRIAZOLE-PHOSPHONATE I (R)-C348, TO 1.36A RESOLUTION ARABIDOPSIS THALIANA HERBICIDE DEVELOPMENT HISTIDINE BIOSYNTHESIS INHIBITOR COMDEHYDRATASE LYASE
Ref.: MIRROR-IMAGE PACKING PROVIDES A MOLECULAR BASIS FOR NANOMOLAR EQUIPOTENCY OF ENANTIOMERS OF AN EXPERIME HERBICIDE. ANGEW.CHEM.INT.ED.ENGL. V. 55 13485 2016
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 5EL9 Ki = 23 nM 5DL C5 H10 N3 O4 P c1ncn(n1)C....
2 5EKW - 5LD C5 H10 N3 O4 P c1ncn(n1)C....
3 5ELW Ki = 15 nM 5LD C5 H10 N3 O4 P c1ncn(n1)C....
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 5EL9 Ki = 23 nM 5DL C5 H10 N3 O4 P c1ncn(n1)C....
2 5EKW - 5LD C5 H10 N3 O4 P c1ncn(n1)C....
3 5ELW Ki = 15 nM 5LD C5 H10 N3 O4 P c1ncn(n1)C....
50% Homology Family (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 5DNX - 5LD C5 H10 N3 O4 P c1ncn(n1)C....
2 5DNL - 5DL C5 H10 N3 O4 P c1ncn(n1)C....
3 6FWH - 5LD C5 H10 N3 O4 P c1ncn(n1)C....
4 5EL9 Ki = 23 nM 5DL C5 H10 N3 O4 P c1ncn(n1)C....
5 5EKW - 5LD C5 H10 N3 O4 P c1ncn(n1)C....
6 5ELW Ki = 15 nM 5LD C5 H10 N3 O4 P c1ncn(n1)C....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: 5LD; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 5DL 1 1
2 5LD 1 1
Ligand no: 2; Ligand: 5DL; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 5DL 1 1
2 5LD 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: 5LD; Similar ligands found: 377
No: Ligand Similarity coefficient
1 1PS 0.9551
2 JFM 0.9396
3 TZP 0.9349
4 4NP 0.9294
5 AHN 0.9293
6 AZM 0.9256
7 S7A 0.9251
8 PRO GLY 0.9250
9 DER 0.9248
10 HSA 0.9245
11 7UC 0.9202
12 4TB 0.9187
13 FOM 0.9182
14 KPA 0.9181
15 SYE 0.9168
16 E4P 0.9168
17 SSC 0.9163
18 3PO 0.9162
19 CLT 0.9149
20 PA5 0.9131
21 XRS 0.9130
22 BL0 0.9127
23 Q06 0.9117
24 EYJ 0.9113
25 4ZD 0.9107
26 6C5 0.9099
27 JZA 0.9092
28 7O4 0.9088
29 R20 0.9086
30 152 0.9078
31 5PV 0.9068
32 LUQ 0.9056
33 ARG 0.9050
34 PDC 0.9050
35 A5P 0.9045
36 GLR 0.9044
37 U7E 0.9044
38 F98 0.9043
39 REL 0.9042
40 KPC 0.9035
41 PPY 0.9034
42 TZM 0.9028
43 VM1 0.9024
44 XI7 0.9022
45 ATX 0.9019
46 PHE 0.9018
47 1X4 0.9016
48 B41 0.9014
49 LVD 0.9013
50 I2E 0.9013
51 MAJ 0.9012
52 BSA 0.9011
53 6C9 0.9009
54 IAC 0.9007
55 HF2 0.9005
56 MES 0.9004
57 OQC 0.9003
58 EWG 0.9001
59 LXP 0.9000
60 SKF 0.8999
61 5OY 0.8996
62 DEZ 0.8995
63 3PG 0.8994
64 M5E 0.8991
65 4NS 0.8990
66 27K 0.8989
67 DXP 0.8987
68 TX4 0.8986
69 2JJ 0.8986
70 ENO 0.8983
71 1L5 0.8983
72 HQJ 0.8982
73 HCI 0.8982
74 EYV 0.8979
75 2O6 0.8979
76 GZ2 0.8977
77 IOS 0.8976
78 5XB 0.8974
79 657 0.8969
80 CSN 0.8968
81 LX1 0.8966
82 RGP 0.8966
83 G14 0.8964
84 OGA 0.8963
85 AKG 0.8961
86 PUE 0.8961
87 DI9 0.8956
88 LEL 0.8955
89 HC4 0.8954
90 36M 0.8951
91 8U3 0.8950
92 4MB 0.8950
93 5RP 0.8947
94 GO2 0.8947
95 MF3 0.8947
96 E8U 0.8947
97 6HN 0.8947
98 XRX 0.8946
99 PD2 0.8943
100 KLS 0.8943
101 Q04 0.8941
102 EUH 0.8940
103 HHI 0.8937
104 LZ5 0.8937
105 ZON 0.8932
106 M75 0.8930
107 PBN 0.8927
108 6MW 0.8926
109 R5P 0.8923
110 R52 0.8923
111 GGB 0.8923
112 363 0.8922
113 TMG 0.8920
114 0QA 0.8917
115 M5B 0.8917
116 DAR 0.8914
117 SB7 0.8912
118 NLG 0.8912
119 4TP 0.8910
120 6FG 0.8907
121 3QO 0.8905
122 RP3 0.8905
123 5F5 0.8904
124 HL4 0.8903
125 DPN 0.8902
126 TEG 0.8902
127 RES 0.8902
128 CIR 0.8897
129 DZA 0.8896
130 0OL 0.8895
131 OOG 0.8894
132 P9E 0.8893
133 E79 0.8891
134 EYY 0.8891
135 TYR 0.8889
136 LGT 0.8888
137 5DS 0.8885
138 SX2 0.8885
139 3H2 0.8885
140 6HO 0.8884
141 DMA 0.8883
142 DHC 0.8883
143 S7G 0.8881
144 JX7 0.8881
145 MNP 0.8874
146 BZQ 0.8874
147 GVA 0.8873
148 LL2 0.8872
149 1BN 0.8871
150 AVO 0.8870
151 OJD 0.8870
152 C82 0.8867
153 EGV 0.8866
154 YZM 0.8866
155 S0E 0.8865
156 BQ2 0.8864
157 ILO 0.8860
158 ZZU 0.8856
159 PPT 0.8855
160 KDG 0.8854
161 ZZA 0.8852
162 MD6 0.8850
163 API 0.8849
164 3VW 0.8844
165 PBA 0.8843
166 M5H 0.8841
167 GAE 0.8841
168 2O8 0.8840
169 DXG 0.8836
170 AHC 0.8835
171 3CR 0.8834
172 1VK 0.8833
173 0JD 0.8831
174 DTY 0.8831
175 1F1 0.8828
176 PFF 0.8827
177 Q02 0.8826
178 TSR 0.8826
179 DHI 0.8825
180 58X 0.8824
181 0OY 0.8824
182 NBB 0.8824
183 8G0 0.8823
184 TRP 0.8822
185 SG3 0.8821
186 11C 0.8819
187 4I8 0.8819
188 PML 0.8818
189 DTR 0.8817
190 D1G 0.8817
191 2NP 0.8815
192 0CG 0.8815
193 6KT 0.8812
194 TYC 0.8811
195 RA7 0.8811
196 DA3 0.8811
197 CXA 0.8810
198 HLP 0.8810
199 MZM 0.8809
200 X6P 0.8806
201 KPV 0.8805
202 DED 0.8803
203 4A5 0.8801
204 GWM 0.8801
205 37E 0.8800
206 FLC 0.8798
207 MVH 0.8797
208 AAN 0.8795
209 3GZ 0.8795
210 ENV 0.8793
211 HPP 0.8793
212 HJ7 0.8787
213 HBU 0.8787
214 AVA 0.8787
215 UA5 0.8787
216 IAR 0.8787
217 0L1 0.8786
218 Q9Z 0.8785
219 6C4 0.8782
220 KYN 0.8781
221 DEW 0.8779
222 3XH 0.8775
223 CCB 0.8775
224 YIE 0.8774
225 9BF 0.8768
226 IOP 0.8768
227 N9J 0.8768
228 3HG 0.8766
229 88L 0.8766
230 SRO 0.8765
231 GLO 0.8764
232 DX5 0.8764
233 2J3 0.8763
234 PNP 0.8763
235 HJD 0.8760
236 JB8 0.8760
237 HX8 0.8758
238 GHQ 0.8758
239 49P 0.8756
240 XEN 0.8755
241 HMS 0.8754
242 GGG 0.8754
243 6NI 0.8751
244 L1T 0.8750
245 11X 0.8750
246 GCO 0.8749
247 J0Z 0.8748
248 MP5 0.8745
249 5WN 0.8745
250 5F8 0.8745
251 ENW 0.8745
252 5FL 0.8744
253 7MW 0.8744
254 IPE 0.8743
255 D3G 0.8742
256 NPI 0.8739
257 OA1 0.8739
258 1HS 0.8732
259 G88 0.8731
260 DLT 0.8728
261 J4K 0.8724
262 P58 0.8723
263 Z70 0.8720
264 61M 0.8719
265 46P 0.8719
266 UN1 0.8718
267 3VX 0.8717
268 ING 0.8717
269 DHY 0.8717
270 M3Q 0.8717
271 FK8 0.8713
272 D2G 0.8711
273 SZ7 0.8711
274 T03 0.8709
275 3VQ 0.8708
276 0F9 0.8706
277 5XC 0.8705
278 CFA 0.8704
279 OW7 0.8703
280 S0W 0.8702
281 6TZ 0.8702
282 GVM 0.8700
283 P93 0.8698
284 QMS 0.8698
285 0LO 0.8697
286 G6Q 0.8697
287 M3L 0.8692
288 M6H 0.8692
289 67X 0.8692
290 ABF 0.8689
291 YIP 0.8689
292 HPO 0.8687
293 FPL 0.8684
294 JPQ 0.8683
295 GOJ 0.8681
296 HGA 0.8680
297 AVI 0.8679
298 QFJ 0.8678
299 CXP 0.8677
300 LPB 0.8675
301 LL1 0.8674
302 NLA 0.8672
303 2FM 0.8672
304 4VY 0.8672
305 OCA 0.8671
306 9ZE 0.8669
307 FIX 0.8667
308 MB1 0.8667
309 22F 0.8666
310 LFQ 0.8666
311 NVU 0.8665
312 MQB 0.8664
313 F6R 0.8663
314 M45 0.8662
315 6C8 0.8662
316 4FP 0.8661
317 6J5 0.8661
318 N91 0.8659
319 848 0.8656
320 FHC 0.8652
321 92P 0.8645
322 0F3 0.8645
323 B09 0.8644
324 P4F 0.8643
325 9GB 0.8643
326 TPO 0.8643
327 HXY 0.8642
328 PCS 0.8634
329 GT4 0.8633
330 K48 0.8630
331 EN1 0.8628
332 9UL 0.8627
333 26P 0.8626
334 5SP 0.8623
335 ALE 0.8623
336 TYE 0.8623
337 2UZ 0.8622
338 C2Y 0.8621
339 AGP 0.8621
340 DA4 0.8620
341 535 0.8619
342 1FD 0.8618
343 EXY 0.8618
344 F90 0.8617
345 QUS 0.8617
346 PRA 0.8616
347 795 0.8613
348 D5X 0.8613
349 C53 0.8609
350 Q03 0.8608
351 8XL 0.8608
352 GO8 0.8607
353 MJ5 0.8607
354 YIH 0.8604
355 5GT 0.8601
356 MLY 0.8598
357 MMS 0.8595
358 7BC 0.8592
359 2F6 0.8591
360 CH8 0.8589
361 5TZ 0.8588
362 AEG 0.8584
363 OMD 0.8582
364 NK5 0.8579
365 XDE 0.8578
366 YOF 0.8575
367 RD4 0.8572
368 KMH 0.8571
369 NNH 0.8567
370 FB6 0.8565
371 JGY 0.8564
372 JF5 0.8549
373 EV2 0.8545
374 3GV 0.8544
375 0A1 0.8535
376 BCH 0.8531
377 ONH 0.8504
Ligand no: 2; Ligand: 5DL; Similar ligands found: 339
No: Ligand Similarity coefficient
1 1PS 0.9515
2 LUQ 0.9313
3 AHN 0.9309
4 Q06 0.9295
5 4NS 0.9280
6 AZM 0.9256
7 FOM 0.9188
8 4NP 0.9183
9 HSA 0.9172
10 HIS 0.9172
11 KPC 0.9171
12 PNP 0.9169
13 2FX 0.9162
14 SYE 0.9160
15 U7E 0.9156
16 7O4 0.9156
17 TZP 0.9155
18 KLS 0.9153
19 PRO GLY 0.9149
20 EVF 0.9122
21 GLR 0.9120
22 E4P 0.9119
23 5OY 0.9118
24 XRX 0.9115
25 PPY 0.9110
26 LVD 0.9078
27 GO2 0.9072
28 MVH 0.9067
29 DZA 0.9065
30 3PO 0.9058
31 2JJ 0.9057
32 VM1 0.9049
33 S7A 0.9045
34 KPA 0.9043
35 R20 0.9040
36 JFM 0.9036
37 Q9Z 0.9035
38 MSR 0.9032
39 Q04 0.9027
40 DER 0.9025
41 37E 0.9021
42 3VX 0.9018
43 LXP 0.9016
44 TZM 0.9012
45 5XB 0.9004
46 4MB 0.9002
47 QIV 0.8994
48 LZ5 0.8993
49 NFA 0.8990
50 PHE 0.8989
51 0A9 0.8988
52 OOG 0.8988
53 F98 0.8985
54 MAJ 0.8984
55 4ZD 0.8984
56 PTU 0.8979
57 CPZ 0.8977
58 1X4 0.8975
59 E8U 0.8974
60 SSC 0.8974
61 ARG 0.8972
62 EUE 0.8970
63 BVA 0.8969
64 HFA 0.8967
65 1L5 0.8966
66 4TB 0.8960
67 M5E 0.8959
68 EYV 0.8958
69 MZM 0.8958
70 7UC 0.8952
71 MSL 0.8952
72 AKG 0.8952
73 6HO 0.8948
74 DXP 0.8942
75 5PV 0.8942
76 2O8 0.8942
77 JZA 0.8940
78 2O6 0.8939
79 OGA 0.8932
80 N91 0.8932
81 BSA 0.8932
82 3PG 0.8929
83 HQJ 0.8925
84 36Y 0.8925
85 EYJ 0.8921
86 EWG 0.8921
87 EGV 0.8916
88 DI9 0.8914
89 GPJ 0.8914
90 B41 0.8911
91 DHC 0.8907
92 MF3 0.8902
93 XI7 0.8902
94 KDG 0.8902
95 P9E 0.8900
96 DEZ 0.8900
97 GGB 0.8899
98 363 0.8898
99 PUE 0.8897
100 CIR 0.8895
101 BZS 0.8894
102 S0E 0.8894
103 XRS 0.8893
104 BL0 0.8891
105 3QO 0.8891
106 PA5 0.8889
107 M5B 0.8888
108 F4K 0.8887
109 LGT 0.8883
110 5GT 0.8882
111 ENV 0.8880
112 0F3 0.8880
113 LEL 0.8879
114 A5P 0.8876
115 6C5 0.8876
116 I2E 0.8869
117 SKF 0.8867
118 LL2 0.8866
119 UA5 0.8865
120 27K 0.8865
121 CS2 0.8864
122 M6H 0.8863
123 ATX 0.8862
124 4LV 0.8861
125 OQC 0.8859
126 N9J 0.8858
127 ODK 0.8855
128 3VW 0.8854
129 3CR 0.8852
130 88L 0.8851
131 0OY 0.8851
132 PO6 0.8851
133 K4V 0.8849
134 46P 0.8849
135 JAW 0.8845
136 0L1 0.8844
137 4I8 0.8843
138 GLY GLY GLY 0.8840
139 DHM 0.8840
140 HLP 0.8836
141 5SP 0.8836
142 Q03 0.8834
143 1HS 0.8830
144 657 0.8829
145 GVA 0.8828
146 HL4 0.8827
147 795 0.8826
148 3VQ 0.8822
149 1F1 0.8821
150 DED 0.8819
151 C53 0.8818
152 D5X 0.8817
153 6KT 0.8814
154 JB8 0.8814
155 R5P 0.8810
156 EUH 0.8810
157 Q02 0.8809
158 4TP 0.8807
159 PCS 0.8804
160 FLC 0.8803
161 7MW 0.8803
162 BZQ 0.8803
163 4BX 0.8803
164 R52 0.8800
165 G14 0.8798
166 IAR 0.8796
167 PPT 0.8796
168 3H2 0.8795
169 SB7 0.8795
170 VFG 0.8794
171 PD2 0.8794
172 NK5 0.8793
173 D2G 0.8792
174 2J3 0.8792
175 HCT 0.8791
176 OCA 0.8789
177 JX7 0.8789
178 0OL 0.8789
179 DX5 0.8786
180 GOJ 0.8785
181 5XC 0.8784
182 XYH 0.8783
183 GWM 0.8781
184 YZM 0.8779
185 M5H 0.8773
186 5F5 0.8772
187 LX1 0.8772
188 S7G 0.8772
189 GVM 0.8771
190 TX4 0.8770
191 PDC 0.8769
192 GCO 0.8768
193 DAR 0.8768
194 49P 0.8761
195 6C4 0.8760
196 2IT 0.8754
197 6NT 0.8753
198 K48 0.8753
199 HJD 0.8751
200 ILO 0.8747
201 YIE 0.8746
202 PML 0.8744
203 IAC 0.8742
204 36M 0.8742
205 6FG 0.8741
206 5DS 0.8741
207 LPB 0.8741
208 B3U 0.8740
209 ENW 0.8739
210 DMA 0.8738
211 TYE 0.8736
212 56D 0.8736
213 6C9 0.8736
214 DXG 0.8735
215 11C 0.8734
216 C82 0.8734
217 SG3 0.8733
218 JDN 0.8729
219 MD6 0.8729
220 T03 0.8727
221 OW7 0.8726
222 1BN 0.8726
223 E79 0.8724
224 PQT 0.8724
225 TSR 0.8724
226 D3G 0.8723
227 SHI 0.8721
228 68B 0.8721
229 DA3 0.8718
230 1OS 0.8718
231 QFJ 0.8717
232 PBN 0.8715
233 TZF 0.8715
234 RES 0.8715
235 2F6 0.8714
236 PMV 0.8714
237 492 0.8714
238 M3L 0.8713
239 RD4 0.8713
240 LFQ 0.8712
241 HJ7 0.8711
242 L1T 0.8711
243 SLS 0.8710
244 DYT 0.8707
245 JMG 0.8706
246 R10 0.8705
247 D1G 0.8705
248 IOS 0.8704
249 61M 0.8699
250 AVO 0.8698
251 M74 0.8698
252 1VK 0.8698
253 ZZA 0.8696
254 0F9 0.8694
255 G88 0.8694
256 3XH 0.8693
257 OJD 0.8693
258 F4E 0.8693
259 5F8 0.8690
260 HHI 0.8688
261 FIX 0.8683
262 N1E 0.8683
263 6MW 0.8682
264 B40 0.8680
265 X48 0.8679
266 5WZ 0.8678
267 P4F 0.8678
268 AVA 0.8678
269 BGT 0.8676
270 0JD 0.8675
271 5FL 0.8675
272 9UL 0.8675
273 BQ2 0.8674
274 0CG 0.8672
275 52C 0.8671
276 RA7 0.8669
277 PPK 0.8668
278 UN1 0.8666
279 ONR 0.8664
280 DGL 0.8663
281 HIC 0.8662
282 3GZ 0.8662
283 AFS 0.8659
284 0LO 0.8657
285 6NI 0.8656
286 3HG 0.8655
287 REL 0.8654
288 9ZE 0.8654
289 HMS 0.8653
290 MNP 0.8648
291 Z70 0.8644
292 GAE 0.8643
293 2FM 0.8640
294 GPF 0.8640
295 97T 0.8639
296 HA5 0.8638
297 92P 0.8637
298 NPI 0.8636
299 FCD 0.8635
300 4XF 0.8635
301 CXP 0.8633
302 GO8 0.8632
303 OA1 0.8630
304 OIA 0.8628
305 1N5 0.8625
306 DEW 0.8625
307 67X 0.8617
308 6TZ 0.8612
309 GT4 0.8612
310 5TO 0.8611
311 5WN 0.8604
312 HWD 0.8603
313 8G0 0.8601
314 WT2 0.8596
315 QUS 0.8589
316 KPV 0.8588
317 ZON 0.8588
318 4JK 0.8586
319 C2Y 0.8586
320 CCB 0.8586
321 R8Y 0.8581
322 LLH 0.8579
323 BP7 0.8575
324 LFC 0.8574
325 M4E 0.8573
326 FHC 0.8570
327 1FE 0.8566
328 EQA 0.8566
329 CH9 0.8559
330 4A5 0.8558
331 FUD 0.8556
332 5NI 0.8554
333 S2P 0.8551
334 NLA 0.8547
335 463 0.8545
336 FWB 0.8543
337 SOL 0.8542
338 ALE 0.8535
339 NNH 0.8530
Similar Binding Sites (Proteins are less than 50% similar to leader) APoc FAQ
Feedback