Receptor
PDB id Resolution Class Description Source Keywords
5AG3 1.9 Å EC: 1.-.-.- CHORISMATASE MECHANISMS REVEAL FUNDAMENTALLY DIFFERENT TYPES REACTION IN A SINGLE CONSERVED PROTEIN FOLD STREPTOMYCES HYGROSCOPICUS OXIDOREDUCTASE PROTEIN
Ref.: CHORISMATASE MECHANISMS REVEAL FUNDAMENTALLY DIFFER OF REACTION IN A SINGLE CONSERVED PROTEIN FOLD. J.AM.CHEM.SOC. V. 137 11032 2015
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
3EB B:1341;
A:1341;
Valid;
Valid;
none;
none;
submit data
194.184 C10 H10 O4 c1cc(...
SO4 C:1341;
B:1342;
C:1342;
A:1342;
A:1343;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
submit data
96.063 O4 S [O-]S...
PEG A:1347;
B:1343;
C:1344;
A:1344;
A:1350;
A:1346;
B:1344;
C:1345;
C:1343;
A:1349;
C:1346;
A:1348;
A:1345;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
106.12 C4 H10 O3 C(COC...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5AG3 1.9 Å EC: 1.-.-.- CHORISMATASE MECHANISMS REVEAL FUNDAMENTALLY DIFFERENT TYPES REACTION IN A SINGLE CONSERVED PROTEIN FOLD STREPTOMYCES HYGROSCOPICUS OXIDOREDUCTASE PROTEIN
Ref.: CHORISMATASE MECHANISMS REVEAL FUNDAMENTALLY DIFFER OF REACTION IN A SINGLE CONSERVED PROTEIN FOLD. J.AM.CHEM.SOC. V. 137 11032 2015
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 383 families.
1 5AG3 - 3EB C10 H10 O4 c1cc(cc(c1....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 337 families.
1 5AG3 - 3EB C10 H10 O4 c1cc(cc(c1....
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 225 families.
1 5AG3 - 3EB C10 H10 O4 c1cc(cc(c1....
2 4BPS Ki = 1.02 mM 3EB C10 H10 O4 c1cc(cc(c1....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: 3EB; Similar ligands found: 4
No: Ligand ECFP6 Tc MDL keys Tc
1 3EB 1 1
2 LSQ 0.533333 0.625
3 HCI 0.44186 0.736842
4 8G0 0.435897 0.736842
Similar Ligands (3D)
Ligand no: 1; Ligand: 3EB; Similar ligands found: 328
No: Ligand Similarity coefficient
1 IOP 0.9639
2 DTR 0.9528
3 14W 0.9504
4 RCV 0.9499
5 XEN 0.9486
6 VM1 0.9458
7 HLP 0.9447
8 TRP 0.9446
9 RK4 0.9443
10 9BF 0.9442
11 5WN 0.9386
12 ZIP 0.9375
13 4Z9 0.9359
14 SBK 0.9352
15 RVE 0.9343
16 8XL 0.9322
17 AVA 0.9318
18 IAC 0.9305
19 MNP 0.9300
20 SQV 0.9285
21 P80 0.9281
22 ISJ 0.9281
23 AMR 0.9277
24 EYY 0.9276
25 F52 0.9271
26 NIY 0.9269
27 NFZ 0.9263
28 I2E 0.9261
29 H35 0.9259
30 4OG 0.9255
31 NAL 0.9254
32 ZEZ 0.9250
33 3IL 0.9240
34 M3Q 0.9235
35 2UD 0.9232
36 3IB 0.9213
37 MQB 0.9211
38 ZEA 0.9209
39 ITW 0.9195
40 ET0 0.9193
41 IOS 0.9191
42 0FR 0.9186
43 DHC 0.9179
44 SRO 0.9168
45 SYE 0.9164
46 NVU 0.9163
47 108 0.9160
48 FT6 0.9156
49 VJJ 0.9151
50 NLA 0.9150
51 96Z 0.9145
52 CX4 0.9138
53 EXR 0.9137
54 ZON 0.9130
55 2KU 0.9122
56 9F8 0.9117
57 RD4 0.9113
58 BSA 0.9111
59 3SU 0.9106
60 P93 0.9105
61 EUH 0.9102
62 C4E 0.9102
63 FPL 0.9095
64 Q5M 0.9092
65 AZY 0.9090
66 39Z 0.9089
67 531 0.9089
68 TSR 0.9085
69 NPA 0.9084
70 CSN 0.9082
71 8RK 0.9081
72 CH8 0.9075
73 ALN 0.9074
74 EXG 0.9071
75 S8D 0.9065
76 HWH 0.9058
77 TCR 0.9055
78 ASE 0.9054
79 EXL 0.9048
80 EV3 0.9032
81 55D 0.9031
82 MJ5 0.9030
83 FWB 0.9026
84 BB4 0.9023
85 3D8 0.9023
86 28S 0.9021
87 5O5 0.9018
88 GHQ 0.9015
89 LTN 0.9014
90 B41 0.9012
91 5TO 0.9008
92 YIH 0.9008
93 TZM 0.9005
94 2SX 0.9001
95 EYA 0.9000
96 WA2 0.8999
97 TR7 0.8988
98 HA6 0.8987
99 2FX 0.8986
100 6C9 0.8983
101 4A5 0.8981
102 7ZC 0.8978
103 6FG 0.8975
104 4AV 0.8972
105 R9G 0.8972
106 GO8 0.8968
107 0GA 0.8968
108 EYJ 0.8966
109 JHY 0.8966
110 AC2 0.8963
111 EYM 0.8954
112 S7G 0.8951
113 3NM 0.8949
114 263 0.8947
115 H7Y 0.8942
116 BL0 0.8941
117 PQZ 0.8940
118 CTE 0.8940
119 EOL 0.8938
120 MP5 0.8936
121 6C5 0.8934
122 CFA 0.8932
123 535 0.8929
124 0LH 0.8928
125 4BX 0.8927
126 YIP 0.8927
127 GNW 0.8927
128 D1G 0.8926
129 L21 0.8926
130 657 0.8925
131 OHJ 0.8922
132 7MX 0.8921
133 B5A 0.8918
134 EVO 0.8917
135 4NS 0.8915
136 3D3 0.8912
137 AVO 0.8904
138 MMS 0.8900
139 FCW 0.8898
140 ISC 0.8898
141 1ZC 0.8898
142 6N4 0.8896
143 G6P 0.8896
144 TSS 0.8887
145 I59 0.8885
146 HHV 0.8882
147 6HO 0.8880
148 8YH 0.8879
149 FNA 0.8878
150 M5H 0.8877
151 PPN 0.8876
152 JF5 0.8873
153 NWD 0.8867
154 KYN 0.8866
155 9VQ 0.8863
156 EV2 0.8859
157 M78 0.8858
158 ATX 0.8857
159 6C4 0.8853
160 KWB 0.8849
161 61M 0.8847
162 6Q3 0.8847
163 MS0 0.8845
164 J4K 0.8840
165 S8P 0.8838
166 L12 0.8838
167 XQI 0.8834
168 EMU 0.8834
169 MPP 0.8834
170 MYI 0.8832
171 NK5 0.8831
172 OW7 0.8831
173 78U 0.8827
174 TMG 0.8827
175 HNT 0.8824
176 1AJ 0.8823
177 DTY 0.8820
178 ZIQ 0.8819
179 5ER 0.8818
180 N1E 0.8818
181 9X3 0.8816
182 27K 0.8815
183 DAH 0.8813
184 X6P 0.8813
185 BQ2 0.8812
186 DTE 0.8812
187 MBP 0.8811
188 OMD 0.8810
189 ML1 0.8808
190 6J9 0.8808
191 8EU 0.8807
192 HBI 0.8806
193 1Q4 0.8805
194 D8Q 0.8803
195 N4E 0.8802
196 FUZ 0.8802
197 QLI 0.8801
198 1QP 0.8801
199 YTX 0.8798
200 536 0.8797
201 DI6 0.8795
202 X2M 0.8795
203 C9E 0.8795
204 4RG 0.8794
205 M5E 0.8793
206 NFM 0.8791
207 0OM 0.8787
208 TXW 0.8785
209 2UZ 0.8782
210 AAN 0.8781
211 YOF 0.8779
212 MGB 0.8779
213 4CF 0.8778
214 6XC 0.8776
215 36M 0.8773
216 IYR 0.8772
217 5WM 0.8768
218 TIA 0.8767
219 ZZ2 0.8765
220 5DS 0.8764
221 7BX 0.8764
222 K82 0.8764
223 QMS 0.8759
224 YF3 0.8759
225 9W5 0.8758
226 3C4 0.8756
227 5RP 0.8753
228 PJL 0.8753
229 9UL 0.8749
230 G1P 0.8749
231 CUT 0.8749
232 AHL 0.8749
233 OOG 0.8747
234 327 0.8745
235 IQU 0.8744
236 EYV 0.8743
237 JYK 0.8743
238 IM4 0.8741
239 7MW 0.8741
240 BZM 0.8741
241 4NP 0.8739
242 60L 0.8737
243 159 0.8736
244 QTV 0.8734
245 STV 0.8731
246 IPE 0.8730
247 EQA 0.8729
248 3AK 0.8724
249 AZM 0.8721
250 DHY 0.8721
251 BG6 0.8720
252 EY7 0.8718
253 A98 0.8712
254 TYR 0.8711
255 3VW 0.8710
256 6NZ 0.8709
257 CC5 0.8696
258 5VU 0.8690
259 Z25 0.8690
260 PAU 0.8689
261 ALE 0.8687
262 5SP 0.8687
263 RDV 0.8687
264 D2G 0.8686
265 E9P 0.8682
266 M28 0.8682
267 ALA DGL 0.8681
268 A7H 0.8680
269 DMA 0.8678
270 4I8 0.8676
271 4MB 0.8675
272 FWD 0.8672
273 S24 0.8672
274 BZQ 0.8671
275 7ZL 0.8665
276 PMM 0.8665
277 BIO 0.8661
278 ENW 0.8659
279 JXK 0.8657
280 JYW 0.8655
281 JA3 0.8655
282 PW1 0.8653
283 HJB 0.8651
284 HQ9 0.8649
285 7AP 0.8645
286 ABF 0.8644
287 EGR 0.8644
288 PLR 0.8642
289 NPX 0.8641
290 JY2 0.8640
291 3HP 0.8638
292 AEH 0.8637
293 6DP 0.8629
294 DE7 0.8627
295 C2Y 0.8627
296 4XY 0.8624
297 R7T 0.8624
298 M9K 0.8622
299 92P 0.8620
300 PTR 0.8618
301 YI6 0.8615
302 EZ1 0.8614
303 BXS 0.8609
304 4R1 0.8608
305 PA5 0.8607
306 2UB 0.8601
307 SZA 0.8600
308 AEY 0.8599
309 R1P 0.8595
310 JXQ 0.8594
311 RES 0.8594
312 DX5 0.8588
313 ALA ZGL 0.8586
314 3B4 0.8584
315 GRQ 0.8577
316 8U3 0.8572
317 PRO GLY 0.8568
318 E35 0.8567
319 1H1 0.8565
320 GNR 0.8563
321 F63 0.8559
322 DG2 0.8556
323 PZX 0.8550
324 6L6 0.8549
325 REL 0.8544
326 BC3 0.8538
327 TYE 0.8531
328 69K 0.8520
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5AG3; Ligand: 3EB; 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: 5ag3.bio2) has 18 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 5AG3; Ligand: 3EB; 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: 5ag3.bio1) has 18 residues
No: Leader PDB Ligand Sequence Similarity
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