Receptor
PDB id Resolution Class Description Source Keywords
3FJZ 1.7 Å EC: 2.5.1.19 E. COLI EPSP SYNTHASE (T97I) LIGANDED WITH S3P AND GLYPHOSAT ESCHERICHIA COLI INSIDE-OUT ALPHA-BETA BARREL AMINO-ACID BIOSYNTHESIS AROMAACID BIOSYNTHESIS TRANSFERASE
Ref.: STRUCTURAL BASIS OF GLYPHOSATE RESISTANCE RESULTING DOUBLE MUTATION THR97 -> ILE AND PRO101 -> SER IN 5-ENOLPYRUVYLSHIKIMATE-3-PHOSPHATE SYNTHASE FROM ES COLI. J.BIOL.CHEM. V. 284 9854 2009
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
FMT A:431;
A:432;
A:433;
A:434;
A:435;
A:436;
A:437;
A:438;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
46.025 C H2 O2 C(=O)...
GPF A:429;
Valid;
none;
Ki = 90 uM
169.073 C3 H8 N O5 P C(C(=...
S3P A:430;
Valid;
none;
submit data
254.131 C7 H11 O8 P C1[C@...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2PQ9 1.6 Å EC: 2.5.1.19 E. COLI EPSPS LIGANDED WITH (R)-DIFLUOROMETHYL TETRAHEDRAL R INTERMEDIATE ANALOG ESCHERICHIA COLI INSIDE-OUT ALPHA/BETA BARREL TRANSFERASE
Ref.: DIFFERENTIAL INHIBITION OF CLASS I AND CLASS II 5-ENOLPYRUVYLSHIKIMATE-3-PHOSPHATE SYNTHASES BY TET REACTION INTERMEDIATE ANALOGUES. BIOCHEMISTRY V. 46 13344 2007
Members (17)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 3FJX - S3P C7 H11 O8 P C1[C@H]([C....
2 1MI4 - S3P C7 H11 O8 P C1[C@H]([C....
3 1X8T Ki = 16 nM RC1 C10 H16 O13 P2 C[C@@](C(=....
4 3FJZ Ki = 90 uM GPF C3 H8 N O5 P C(C(=O)O)N....
5 2AAY ic50 = 1.7 mM GPJ C3 H9 N O5 P C(C(=O)O)[....
6 2AA9 - SKM C7 H10 O5 C1[C@H]([C....
7 1G6S - GPJ C3 H9 N O5 P C(C(=O)O)[....
8 3FK1 Ki = 2420 uM GPF C3 H8 N O5 P C(C(=O)O)N....
9 1X8R Ki = 2.9 uM SC1 C10 H16 O13 P2 C[C@](C(=O....
10 2QFT Ki = 5.5 uM S3P C7 H11 O8 P C1[C@H]([C....
11 1G6T - S3P C7 H11 O8 P C1[C@H]([C....
12 2QFQ ic50 = 66 uM S3P C7 H11 O8 P C1[C@H]([C....
13 2QFS Ki = 5.5 uM S3P C7 H11 O8 P C1[C@H]([C....
14 3FK0 - S3P C7 H11 O8 P C1[C@H]([C....
15 2PQ9 Ki = 7.8 nM GG9 C10 H14 F2 O14 P2 C1[C@H]([C....
16 2QFU Ki = 66 uM S3P C7 H11 O8 P C1[C@H]([C....
17 1Q36 - SKP C10 H16 O14 P2 C[C@](C(=O....
70% Homology Family (17)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 3FJX - S3P C7 H11 O8 P C1[C@H]([C....
2 1MI4 - S3P C7 H11 O8 P C1[C@H]([C....
3 1X8T Ki = 16 nM RC1 C10 H16 O13 P2 C[C@@](C(=....
4 3FJZ Ki = 90 uM GPF C3 H8 N O5 P C(C(=O)O)N....
5 2AAY ic50 = 1.7 mM GPJ C3 H9 N O5 P C(C(=O)O)[....
6 2AA9 - SKM C7 H10 O5 C1[C@H]([C....
7 1G6S - GPJ C3 H9 N O5 P C(C(=O)O)[....
8 3FK1 Ki = 2420 uM GPF C3 H8 N O5 P C(C(=O)O)N....
9 1X8R Ki = 2.9 uM SC1 C10 H16 O13 P2 C[C@](C(=O....
10 2QFT Ki = 5.5 uM S3P C7 H11 O8 P C1[C@H]([C....
11 1G6T - S3P C7 H11 O8 P C1[C@H]([C....
12 2QFQ ic50 = 66 uM S3P C7 H11 O8 P C1[C@H]([C....
13 2QFS Ki = 5.5 uM S3P C7 H11 O8 P C1[C@H]([C....
14 3FK0 - S3P C7 H11 O8 P C1[C@H]([C....
15 2PQ9 Ki = 7.8 nM GG9 C10 H14 F2 O14 P2 C1[C@H]([C....
16 2QFU Ki = 66 uM S3P C7 H11 O8 P C1[C@H]([C....
17 1Q36 - SKP C10 H16 O14 P2 C[C@](C(=O....
50% Homology Family (17)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 3FJX - S3P C7 H11 O8 P C1[C@H]([C....
2 1MI4 - S3P C7 H11 O8 P C1[C@H]([C....
3 1X8T Ki = 16 nM RC1 C10 H16 O13 P2 C[C@@](C(=....
4 3FJZ Ki = 90 uM GPF C3 H8 N O5 P C(C(=O)O)N....
5 2AAY ic50 = 1.7 mM GPJ C3 H9 N O5 P C(C(=O)O)[....
6 2AA9 - SKM C7 H10 O5 C1[C@H]([C....
7 1G6S - GPJ C3 H9 N O5 P C(C(=O)O)[....
8 3FK1 Ki = 2420 uM GPF C3 H8 N O5 P C(C(=O)O)N....
9 1X8R Ki = 2.9 uM SC1 C10 H16 O13 P2 C[C@](C(=O....
10 2QFT Ki = 5.5 uM S3P C7 H11 O8 P C1[C@H]([C....
11 1G6T - S3P C7 H11 O8 P C1[C@H]([C....
12 2QFQ ic50 = 66 uM S3P C7 H11 O8 P C1[C@H]([C....
13 2QFS Ki = 5.5 uM S3P C7 H11 O8 P C1[C@H]([C....
14 3FK0 - S3P C7 H11 O8 P C1[C@H]([C....
15 2PQ9 Ki = 7.8 nM GG9 C10 H14 F2 O14 P2 C1[C@H]([C....
16 2QFU Ki = 66 uM S3P C7 H11 O8 P C1[C@H]([C....
17 1Q36 - SKP C10 H16 O14 P2 C[C@](C(=O....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: GPF; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 GPF 1 1
2 3PP 0.413793 0.657895
3 PAE 0.407407 0.657895
Ligand no: 2; Ligand: S3P; Similar ligands found: 9
No: Ligand ECFP6 Tc MDL keys Tc
1 S3P 1 1
2 EPS 0.545455 0.897436
3 RC1 0.508475 0.875
4 SC1 0.508475 0.875
5 SKP 0.491803 0.897436
6 SPQ 0.46875 0.813953
7 GG9 0.461538 0.875
8 SKM 0.456522 0.641026
9 6TO 0.421875 0.675
Similar Ligands (3D)
Ligand no: 1; Ligand: GPF; Similar ligands found: 332
No: Ligand Similarity coefficient
1 GPJ 1.0000
2 CCD 0.9850
3 3S5 0.9810
4 NM3 0.9794
5 NM2 0.9789
6 CCE 0.9714
7 SPV 0.9705
8 ACH 0.9702
9 AT3 0.9701
10 CHH 0.9684
11 3PG 0.9673
12 4LR 0.9660
13 RTK 0.9649
14 IP8 0.9586
15 OSE 0.9585
16 1SA 0.9584
17 HG3 0.9571
18 FOM 0.9559
19 PC 0.9557
20 152 0.9556
21 RUJ 0.9538
22 GUA 0.9522
23 NSB 0.9503
24 1SH 0.9502
25 13P 0.9500
26 PEP 0.9483
27 PPR 0.9472
28 HPV 0.9471
29 MSL 0.9439
30 PGH 0.9430
31 MZT 0.9421
32 G3H 0.9421
33 G3P 0.9412
34 OEG 0.9410
35 SEP 0.9408
36 LTL 0.9405
37 OGA 0.9374
38 1GP 0.9370
39 GP9 0.9363
40 UN1 0.9362
41 AKG 0.9347
42 GLU 0.9336
43 9GB 0.9327
44 9X6 0.9325
45 0VT 0.9313
46 2HG 0.9294
47 QFJ 0.9284
48 DHM 0.9276
49 URP 0.9272
50 PSE 0.9266
51 S2G 0.9265
52 B85 0.9264
53 MHN 0.9257
54 CYX 0.9256
55 LUQ 0.9249
56 HBU 0.9249
57 TSU 0.9244
58 DGN 0.9243
59 N6C 0.9243
60 PGA 0.9242
61 129 0.9240
62 QMP 0.9236
63 TIH 0.9236
64 GZ3 0.9220
65 NLP 0.9218
66 R67 0.9217
67 HIS 0.9212
68 X1S 0.9206
69 E4P 0.9206
70 2IT 0.9202
71 DGL 0.9202
72 ACA 0.9191
73 GLN 0.9190
74 HPN 0.9188
75 7UC 0.9187
76 AG2 0.9180
77 URO 0.9178
78 AMS 0.9169
79 SHV 0.9168
80 1X4 0.9165
81 HSO 0.9158
82 BHU 0.9154
83 GVM 0.9143
84 7BC 0.9139
85 GGL 0.9137
86 VKC 0.9137
87 CCU 0.9133
88 LMR 0.9131
89 KMH 0.9125
90 HMS 0.9122
91 3YP 0.9111
92 SAN 0.9111
93 1HS 0.9107
94 7OD 0.9097
95 SYC 0.9094
96 PLU 0.9093
97 SYM 0.9087
98 4J8 0.9087
99 PEQ 0.9087
100 LEU 0.9086
101 M45 0.9084
102 SIN 0.9083
103 8K2 0.9082
104 HHI 0.9079
105 4MV 0.9077
106 11C 0.9076
107 Q02 0.9074
108 650 0.9070
109 OAA 0.9068
110 6NA 0.9066
111 ONL 0.9064
112 SHO 0.9060
113 OKG 0.9058
114 DAV 0.9058
115 DLY 0.9057
116 LYS 0.9057
117 S8V 0.9052
118 HIC 0.9052
119 PAH 0.9051
120 0V5 0.9050
121 ASP 0.9049
122 3LR 0.9043
123 Q03 0.9043
124 R9M 0.9043
125 9ON 0.9035
126 HPS 0.9035
127 DAS 0.9034
128 MLT 0.9033
129 7C3 0.9032
130 KVP 0.9024
131 8EW 0.9022
132 HFA 0.9016
133 HTX 0.9015
134 FBS 0.9013
135 49F 0.9006
136 MHO 0.9003
137 DZA 0.9001
138 NFA 0.9000
139 MUC 0.8993
140 PO6 0.8990
141 KPC 0.8989
142 PMF 0.8985
143 GLY GLY 0.8982
144 ASN 0.8980
145 0L1 0.8979
146 MAE 0.8977
147 3HG 0.8976
148 DYT 0.8976
149 PG3 0.8972
150 PHE 0.8970
151 GWM 0.8966
152 IVL 0.8964
153 F98 0.8963
154 KPA 0.8963
155 ENV 0.8959
156 FUM 0.8959
157 Q9Z 0.8954
158 O45 0.8949
159 MPH 0.8946
160 DHI 0.8944
161 PG0 0.8942
162 DE5 0.8938
163 2JJ 0.8934
164 2FT 0.8932
165 2BX 0.8927
166 3SL 0.8920
167 OPE 0.8917
168 J0Z 0.8917
169 SME 0.8917
170 HGA 0.8911
171 DLT 0.8908
172 5XB 0.8906
173 AFS 0.8905
174 3OL 0.8904
175 3OM 0.8904
176 B3M 0.8903
177 ZGL 0.8903
178 RAT 0.8902
179 DAR 0.8900
180 9YT 0.8900
181 PAC 0.8899
182 MES 0.8899
183 MEQ 0.8893
184 PMB 0.8893
185 A3M 0.8892
186 DIR 0.8889
187 ALA ALA 0.8887
188 ORN 0.8887
189 DAL DAL 0.8882
190 FK8 0.8882
191 AHN 0.8880
192 4SX 0.8873
193 5XA 0.8869
194 HCI 0.8868
195 9J3 0.8867
196 TCA 0.8859
197 EHM 0.8856
198 NLE 0.8855
199 TIU 0.8851
200 AL0 0.8851
201 LYN 0.8851
202 PIY 0.8850
203 OK7 0.8850
204 PPY 0.8850
205 A20 0.8848
206 IXW 0.8848
207 RP3 0.8848
208 16D 0.8842
209 PHU 0.8840
210 M4S 0.8839
211 1DV 0.8837
212 URS 0.8832
213 KVV 0.8830
214 COI 0.8826
215 FCR 0.8826
216 GJZ 0.8824
217 OOG 0.8824
218 TEO 0.8823
219 M4T 0.8821
220 DEZ 0.8821
221 AAS 0.8815
222 J9N 0.8813
223 B40 0.8811
224 PIM 0.8805
225 M3H 0.8804
226 7A8 0.8804
227 MF3 0.8800
228 LLQ 0.8797
229 98J 0.8796
230 K7M 0.8795
231 SD4 0.8795
232 DER 0.8794
233 FB2 0.8793
234 SG3 0.8790
235 TYL 0.8788
236 BHH 0.8786
237 K34 0.8785
238 BNF 0.8782
239 CXP 0.8781
240 4JC 0.8781
241 DQY 0.8778
242 MET 0.8778
243 K6H 0.8778
244 LNO 0.8769
245 NYL 0.8765
246 3QM 0.8763
247 Q07 0.8760
248 4TB 0.8759
249 DPN 0.8749
250 HX2 0.8743
251 258 0.8743
252 LFC 0.8741
253 X0V 0.8737
254 QY9 0.8734
255 ARG 0.8728
256 HL5 0.8727
257 OTR 0.8726
258 R2P 0.8724
259 HX4 0.8723
260 H95 0.8722
261 MAH 0.8718
262 MAJ 0.8716
263 KMT 0.8715
264 173 0.8713
265 XIZ 0.8712
266 HDH 0.8710
267 K6V 0.8700
268 GOJ 0.8699
269 CPZ 0.8698
270 DHS 0.8697
271 FOC 0.8695
272 DS0 0.8692
273 OCT 0.8689
274 TZF 0.8687
275 HF2 0.8687
276 NF3 0.8686
277 SOL 0.8683
278 BNL 0.8680
279 ISZ 0.8680
280 PBA 0.8675
281 AEG 0.8675
282 4WL 0.8674
283 I38 0.8671
284 TPO 0.8671
285 I4B 0.8668
286 GGB 0.8667
287 MSR 0.8665
288 TYE 0.8665
289 PRA 0.8664
290 MED 0.8664
291 PSJ 0.8659
292 EKZ 0.8657
293 CIR 0.8655
294 1BN 0.8653
295 AOT 0.8652
296 KBZ 0.8649
297 2CO 0.8647
298 AMH 0.8647
299 4P5 0.8646
300 CFI 0.8645
301 1L5 0.8643
302 SHF 0.8641
303 36E 0.8641
304 5DL 0.8640
305 O8Y 0.8634
306 TZP 0.8632
307 1PS 0.8625
308 5FX 0.8623
309 KTA 0.8618
310 SNU 0.8617
311 Q06 0.8616
312 MTL 0.8611
313 SOR 0.8611
314 GVG 0.8607
315 DXP 0.8606
316 ILO 0.8603
317 36Y 0.8600
318 EVF 0.8594
319 RMN 0.8591
320 L14 0.8591
321 XRS 0.8566
322 4FH 0.8565
323 N9J 0.8563
324 AZM 0.8563
325 NCT 0.8556
326 2ZM 0.8555
327 HNK 0.8542
328 IFP 0.8541
329 HHH 0.8528
330 XRX 0.8527
331 IWT 0.8516
332 40E 0.8516
Ligand no: 2; Ligand: S3P; Similar ligands found: 131
No: Ligand Similarity coefficient
1 CSN 0.9257
2 G1P 0.9152
3 CRB 0.9118
4 MZM 0.9117
5 EYA 0.9055
6 EYM 0.9054
7 R8Y 0.9050
8 QMS 0.9041
9 5OF 0.9034
10 4XY 0.9012
11 T6Z 0.9012
12 NBG 0.9010
13 KFN 0.9009
14 LF5 0.8990
15 VM1 0.8971
16 NLA 0.8934
17 GL1 0.8929
18 ISJ 0.8921
19 DNC 0.8920
20 FWB 0.8916
21 CR1 0.8909
22 1X8 0.8903
23 OX2 0.8901
24 KED 0.8899
25 EY7 0.8895
26 U7E 0.8877
27 M3Q 0.8872
28 GN1 0.8871
29 1PL 0.8870
30 MUR 0.8867
31 MYI 0.8865
32 7I2 0.8864
33 I7A 0.8863
34 IPT 0.8860
35 0GY 0.8856
36 R1P 0.8835
37 CG8 0.8833
38 JAA 0.8833
39 6DP 0.8824
40 LEL 0.8817
41 EWG 0.8816
42 M1P 0.8802
43 7FF 0.8801
44 DG2 0.8795
45 5F5 0.8779
46 15A 0.8777
47 AZM 0.8777
48 MNP 0.8772
49 772 0.8771
50 MB1 0.8770
51 OKM 0.8768
52 790 0.8766
53 4AV 0.8766
54 NQM 0.8766
55 TQU 0.8764
56 A0O 0.8764
57 I7B 0.8763
58 ASG 0.8758
59 7WR 0.8758
60 512 0.8757
61 BN1 0.8757
62 6R8 0.8754
63 I4D 0.8749
64 2UZ 0.8749
65 TWB 0.8741
66 AVA 0.8740
67 2J9 0.8734
68 KDO 0.8734
69 HLD 0.8732
70 2VQ 0.8725
71 5F8 0.8725
72 ZON 0.8723
73 982 0.8718
74 HCA 0.8711
75 NPA 0.8705
76 PMV 0.8704
77 RD4 0.8703
78 F1X 0.8699
79 7ZC 0.8696
80 CE2 0.8694
81 8WZ 0.8690
82 HJ7 0.8681
83 IOS 0.8680
84 LIP 0.8680
85 U1K 0.8679
86 EDM 0.8679
87 8VE 0.8679
88 DNF 0.8676
89 GFP 0.8674
90 G01 0.8674
91 TNF 0.8673
92 NLQ 0.8671
93 5PX 0.8668
94 2O6 0.8663
95 774 0.8658
96 NLG 0.8650
97 BOQ 0.8644
98 SRO 0.8644
99 BB4 0.8643
100 N8Q 0.8642
101 4A5 0.8641
102 PA5 0.8640
103 KYA 0.8637
104 0GZ 0.8636
105 FUJ 0.8635
106 5FL 0.8634
107 OAI 0.8634
108 CPW 0.8634
109 JV4 0.8633
110 JVA 0.8630
111 ALA GLU 0.8623
112 JR2 0.8620
113 X6P 0.8620
114 TXW 0.8610
115 GPM 0.8609
116 IBM 0.8608
117 TA6 0.8602
118 CIT 0.8601
119 692 0.8596
120 B4O 0.8595
121 8GK 0.8592
122 W8G 0.8592
123 2V0 0.8585
124 GNL 0.8583
125 SG2 0.8580
126 AVO 0.8572
127 1X7 0.8563
128 2D3 0.8561
129 BK9 0.8559
130 MS0 0.8534
131 TNL 0.8533
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2PQ9; Ligand: GG9; 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: 2pq9.bio1) has 26 residues
No: Leader PDB Ligand Sequence Similarity
APoc FAQ
Feedback