Receptor
PDB id Resolution Class Description Source Keywords
2QFU 1.6 Å EC: 2.5.1.19 E.COLI EPSP SYNTHASE PRO101LEU LIGANDED WITH S3P AND GLYPHOS ESCHERICHIA COLI INSIDE-OUT ALPHA-BETA BARREL TRANSFERASE
Ref.: STRUCTURAL BASIS OF GLYPHOSATE TOLERANCE RESULTING MUTATIONS OF PRO101 IN ESCHERICHIA COLI 5-ENOLPYRUVYLSHIKIMATE-3-PHOSPHATE SYNTHASE. J.BIOL.CHEM. V. 282 32949 2007
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
FMT A:901;
A:902;
A:903;
A:904;
A:905;
A:906;
A:907;
 Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
none;
none;
none;
 submit data
46.025 C H2 O2 C(=O)...
GPJ A:801;
 Valid;
 none;
 submit data
170.081 C3 H9 N O5 P C(C(=...
S3P A:701;
 Valid;
 none;
 Ki = 66 uM
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: GPJ; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 GPJ 1 1
2 PAE 0.423077 0.625
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: GPJ; Similar ligands found: 336
No: Ligand Similarity coefficient
1 GPF 1.0000
2 CCD 0.9964
3 4LR 0.9888
4 3S5 0.9859
5 RTK 0.9847
6 NM3 0.9834
7 NM2 0.9834
8 AT3 0.9766
9 3PG 0.9759
10 IP8 0.9749
11 CHH 0.9727
12 CCE 0.9727
13 ACH 0.9723
14 SPV 0.9705
15 HG3 0.9701
16 NSB 0.9641
17 152 0.9615
18 HPV 0.9592
19 1SA 0.9584
20 FOM 0.9559
21 PC 0.9558
22 OSE 0.9543
23 RUJ 0.9538
24 13P 0.9529
25 1SH 0.9527
26 GUA 0.9522
27 CYX 0.9497
28 PEP 0.9483
29 G3P 0.9481
30 G3H 0.9481
31 LTL 0.9475
32 PPR 0.9472
33 DHM 0.9460
34 PGH 0.9457
35 MZT 0.9444
36 MSL 0.9439
37 0VT 0.9430
38 OEG 0.9430
39 9GB 0.9426
40 UN1 0.9419
41 QFJ 0.9415
42 SEP 0.9408
43 1GP 0.9402
44 OGA 0.9399
45 URP 0.9397
46 GP9 0.9393
47 AKG 0.9361
48 LUQ 0.9360
49 2HG 0.9351
50 9X6 0.9346
51 GLU 0.9333
52 GVM 0.9327
53 MHN 0.9321
54 HPN 0.9320
55 GLN 0.9318
56 S2G 0.9315
57 HBU 0.9313
58 129 0.9303
59 2IT 0.9291
60 DGL 0.9291
61 N6C 0.9283
62 NLP 0.9278
63 1X4 0.9271
64 PSE 0.9266
65 B85 0.9264
66 DGN 0.9255
67 URO 0.9246
68 TSU 0.9244
69 11C 0.9241
70 PGA 0.9236
71 1HS 0.9231
72 SHV 0.9230
73 E4P 0.9223
74 GZ3 0.9220
75 R67 0.9217
76 AG2 0.9211
77 ACA 0.9200
78 CCU 0.9190
79 7BC 0.9184
80 7OD 0.9183
81 BHU 0.9182
82 HMS 0.9174
83 AMS 0.9169
84 7UC 0.9166
85 S8V 0.9161
86 TIH 0.9150
87 HIS 0.9147
88 FBS 0.9132
89 LMR 0.9131
90 HSO 0.9130
91 ZGL 0.9127
92 HHI 0.9126
93 KMH 0.9124
94 9ON 0.9119
95 QMP 0.9117
96 GGL 0.9115
97 4J8 0.9113
98 OKG 0.9112
99 SAN 0.9111
100 X1S 0.9107
101 650 0.9107
102 DZA 0.9106
103 SYC 0.9094
104 PLU 0.9093
105 3YP 0.9090
106 PEQ 0.9087
107 LEU 0.9086
108 3SL 0.9084
109 SIN 0.9083
110 ONL 0.9082
111 8K2 0.9082
112 6NA 0.9078
113 0L1 0.9074
114 DAV 0.9074
115 KPA 0.9072
116 4MV 0.9072
117 OAA 0.9068
118 9YT 0.9068
119 GLY GLY 0.9068
120 O45 0.9067
121 SHO 0.9066
122 KPC 0.9065
123 PAH 0.9051
124 0V5 0.9050
125 KDG 0.9049
126 ASP 0.9049
127 7C3 0.9048
128 HIC 0.9047
129 R9M 0.9043
130 Q03 0.9043
131 SYM 0.9040
132 M45 0.9037
133 VKC 0.9037
134 PG3 0.9037
135 DAS 0.9034
136 MLT 0.9033
137 SME 0.9031
138 HPS 0.9026
139 3PP 0.9025
140 KVP 0.9024
141 MPH 0.9023
142 HTX 0.9021
143 3OL 0.9020
144 3OM 0.9019
145 3LR 0.9016
146 F98 0.9016
147 LYS 0.9013
148 DLY 0.9013
149 PO6 0.9012
150 DLT 0.9008
151 Q9Z 0.9005
152 LYN 0.8999
153 MHO 0.8998
154 DYT 0.8996
155 PMF 0.8985
156 ASN 0.8980
157 3HG 0.8976
158 ALA ALA 0.8970
159 AHN 0.8966
160 A20 0.8966
161 AAS 0.8965
162 8EW 0.8960
163 49F 0.8959
164 FUM 0.8958
165 GWM 0.8953
166 MEQ 0.8952
167 MES 0.8951
168 2BX 0.8951
169 K6V 0.8948
170 IVL 0.8947
171 DHI 0.8944
172 2JJ 0.8939
173 TCA 0.8936
174 PG0 0.8935
175 FK8 0.8931
176 SG3 0.8928
177 LLQ 0.8928
178 DIR 0.8927
179 MF3 0.8923
180 ONH 0.8920
181 5DL 0.8914
182 NLE 0.8910
183 5XB 0.8906
184 OPE 0.8903
185 RAT 0.8902
186 DAR 0.8900
187 PAC 0.8899
188 ORN 0.8898
189 DEZ 0.8898
190 J0Z 0.8895
191 HFA 0.8894
192 PMB 0.8893
193 5XA 0.8892
194 HGA 0.8891
195 9J3 0.8891
196 OOG 0.8890
197 DE5 0.8888
198 Q02 0.8887
199 2FT 0.8886
200 DER 0.8884
201 AL0 0.8882
202 16D 0.8881
203 OCT 0.8880
204 AFS 0.8874
205 HL5 0.8872
206 HCI 0.8868
207 2RH 0.8865
208 DQY 0.8863
209 PHE 0.8862
210 MUC 0.8860
211 OK7 0.8857
212 TIU 0.8856
213 FCR 0.8853
214 4TB 0.8851
215 PPY 0.8850
216 PHB 0.8846
217 ENV 0.8846
218 PIY 0.8844
219 HBD 0.8840
220 M4S 0.8839
221 PBZ 0.8837
222 NFA 0.8837
223 J9N 0.8835
224 98J 0.8834
225 URS 0.8832
226 KVV 0.8830
227 DAL DAL 0.8830
228 BHH 0.8829
229 PHU 0.8826
230 COI 0.8826
231 CXP 0.8824
232 TEO 0.8823
233 NF3 0.8813
234 4SX 0.8808
235 PIM 0.8808
236 DPN 0.8805
237 7A8 0.8804
238 TYL 0.8801
239 4JC 0.8799
240 M4T 0.8797
241 NYL 0.8794
242 K34 0.8793
243 FB2 0.8793
244 BNF 0.8787
245 R2P 0.8787
246 1PS 0.8780
247 MET 0.8778
248 IXW 0.8776
249 LNO 0.8769
250 DXP 0.8766
251 SD4 0.8758
252 MAJ 0.8758
253 SSB 0.8753
254 KMT 0.8752
255 MED 0.8744
256 CIR 0.8742
257 AC6 0.8740
258 B40 0.8739
259 B3M 0.8731
260 ARG 0.8728
261 HC4 0.8727
262 LFC 0.8726
263 OTR 0.8726
264 X0V 0.8722
265 KBZ 0.8720
266 3QM 0.8715
267 EVF 0.8713
268 173 0.8713
269 XIZ 0.8712
270 K6H 0.8710
271 A3M 0.8710
272 ILO 0.8708
273 I38 0.8706
274 GGB 0.8705
275 GOJ 0.8705
276 258 0.8703
277 TZP 0.8702
278 HX4 0.8701
279 LVD 0.8697
280 FOC 0.8696
281 M3H 0.8695
282 MAH 0.8694
283 Q07 0.8691
284 HF2 0.8687
285 CPZ 0.8687
286 SOL 0.8683
287 GJZ 0.8683
288 ISZ 0.8680
289 K7M 0.8679
290 2CO 0.8679
291 MSR 0.8677
292 1L5 0.8675
293 PBA 0.8674
294 4WL 0.8674
295 TPO 0.8671
296 AZM 0.8671
297 I4B 0.8668
298 TYE 0.8665
299 H95 0.8664
300 PRA 0.8662
301 4LW 0.8662
302 SNU 0.8661
303 EKZ 0.8657
304 1BN 0.8653
305 HX2 0.8651
306 BNL 0.8647
307 4P5 0.8646
308 CFI 0.8645
309 SHF 0.8641
310 Q06 0.8640
311 4ZA 0.8637
312 36E 0.8637
313 PSJ 0.8630
314 AMH 0.8625
315 TZF 0.8624
316 AEG 0.8623
317 5NI 0.8621
318 36Y 0.8614
319 HDH 0.8607
320 KTA 0.8606
321 YZM 0.8603
322 L14 0.8591
323 XRS 0.8583
324 GVG 0.8583
325 MEV 0.8581
326 SOR 0.8580
327 8OZ 0.8575
328 XRG 0.8573
329 PH3 0.8572
330 HHH 0.8567
331 4FH 0.8565
332 N9J 0.8556
333 O8Y 0.8545
334 40E 0.8539
335 M6W 0.8518
336 I1E 0.8514
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
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