Receptor
PDB id Resolution Class Description Source Keywords
2AY8 2.2 Å EC: 2.6.1.57 AROMATIC AMINO ACID AMINOTRANSFERASE WITH 4-(2-THIENYL)BUTYR PARACOCCUS DENITRIFICANS AMINOTRANSFERASE
Ref.: THE ACTIVE SITE OF PARACOCCUS DENITRIFICANS AROMATI ACID AMINOTRANSFERASE HAS CONTRARY PROPERTIES: FLEX AND RIGIDITY. BIOCHEMISTRY V. 38 1176 1999
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
4TB A:414;
B:414;
 Valid;
Valid;
 none;
none;
 Kd = 5.8 mM
170.229 C8 H10 O2 S c1cc(...
PLP A:413;
B:413;
 Invalid;
Invalid;
 none;
none;
 submit data
247.142 C8 H10 N O6 P Cc1c(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2AY3 2.4 Å EC: 2.6.1.57 AROMATIC AMINO ACID AMINOTRANSFERASE WITH 3-(3,4-DIMETHOXYPH PROPIONIC ACID PARACOCCUS DENITRIFICANS AMINOTRANSFERASE
Ref.: THE ACTIVE SITE OF PARACOCCUS DENITRIFICANS AROMATI ACID AMINOTRANSFERASE HAS CONTRARY PROPERTIES: FLEX AND RIGIDITY. BIOCHEMISTRY V. 38 1176 1999
Members (11)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 2AY8 Kd = 5.8 mM 4TB C8 H10 O2 S c1cc(sc1)C....
2 2AY4 Kd = 1.24 mM PPT C10 H12 O2 Cc1ccc(cc1....
3 2AY7 Kd = 5 mM CLT C10 H12 O2 c1ccc(cc1)....
4 2AY3 Kd = 0.28 mM MPP C11 H14 O4 COc1ccc(cc....
5 1AY8 - HCI C9 H10 O2 c1ccc(cc1)....
6 1AY5 - MAE C4 H4 O4 C(=C/C(=O)....
7 2AY9 Kd = 6.9 mM 5PV C11 H14 O2 c1ccc(cc1)....
8 2AY6 Kd = 0.78 mM 3IB C12 H13 N O2 c1ccc2c(c1....
9 2AY2 Kd = 13.1 mM CXP C9 H16 O2 C1CCC(CC1)....
10 2AY5 Kd = 2.6 mM IOP C11 H11 N O2 c1ccc2c(c1....
11 2AY1 Kd = 5.14 mM AHC C9 H11 N O2 c1cc(ccc1C....
70% Homology Family (11)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 2AY8 Kd = 5.8 mM 4TB C8 H10 O2 S c1cc(sc1)C....
2 2AY4 Kd = 1.24 mM PPT C10 H12 O2 Cc1ccc(cc1....
3 2AY7 Kd = 5 mM CLT C10 H12 O2 c1ccc(cc1)....
4 2AY3 Kd = 0.28 mM MPP C11 H14 O4 COc1ccc(cc....
5 1AY8 - HCI C9 H10 O2 c1ccc(cc1)....
6 1AY5 - MAE C4 H4 O4 C(=C/C(=O)....
7 2AY9 Kd = 6.9 mM 5PV C11 H14 O2 c1ccc(cc1)....
8 2AY6 Kd = 0.78 mM 3IB C12 H13 N O2 c1ccc2c(c1....
9 2AY2 Kd = 13.1 mM CXP C9 H16 O2 C1CCC(CC1)....
10 2AY5 Kd = 2.6 mM IOP C11 H11 N O2 c1ccc2c(c1....
11 2AY1 Kd = 5.14 mM AHC C9 H11 N O2 c1cc(ccc1C....
50% Homology Family (72)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 2AY8 Kd = 5.8 mM 4TB C8 H10 O2 S c1cc(sc1)C....
2 2AY4 Kd = 1.24 mM PPT C10 H12 O2 Cc1ccc(cc1....
3 2AY7 Kd = 5 mM CLT C10 H12 O2 c1ccc(cc1)....
4 2AY3 Kd = 0.28 mM MPP C11 H14 O4 COc1ccc(cc....
5 1AY8 - HCI C9 H10 O2 c1ccc(cc1)....
6 1AY5 - MAE C4 H4 O4 C(=C/C(=O)....
7 2AY9 Kd = 6.9 mM 5PV C11 H14 O2 c1ccc(cc1)....
8 2AY6 Kd = 0.78 mM 3IB C12 H13 N O2 c1ccc2c(c1....
9 2AY2 Kd = 13.1 mM CXP C9 H16 O2 C1CCC(CC1)....
10 2AY5 Kd = 2.6 mM IOP C11 H11 N O2 c1ccc2c(c1....
11 2AY1 Kd = 5.14 mM AHC C9 H11 N O2 c1cc(ccc1C....
12 1X2A - PDG C13 H19 N2 O9 P Cc1c(c(c(c....
13 1CZE Kd = 2.4 mM SIN C4 H6 O4 C(CC(=O)O)....
14 1AHX Kd = 120 uM HCI C9 H10 O2 c1ccc(cc1)....
15 3PAA - PMP C8 H13 N2 O5 P Cc1c(c(c(c....
16 3QPG - 3QP C13 H16 N O9 P Cc1ccc(c(c....
17 1QIT - MAE C4 H4 O4 C(=C/C(=O)....
18 2QBT - PMP C8 H13 N2 O5 P Cc1c(c(c(c....
19 1TOI Kd = 0.09 mM HCI C9 H10 O2 c1ccc(cc1)....
20 1ASC - NPL C9 H16 N2 O5 P Cc1c(c(c(c....
21 1ASA - MAE C4 H4 O4 C(=C/C(=O)....
22 1ARH - PPD C12 H17 N2 O9 P Cc1c(c(c(c....
23 1CZC Kd = 1.5 mM GUA C5 H8 O4 C(CC(=O)O)....
24 1X29 - PMG C14 H21 N2 O9 P Cc1c(c(c(c....
25 1QIS - MAE C4 H4 O4 C(=C/C(=O)....
26 1AMQ - PMP C8 H13 N2 O5 P Cc1c(c(c(c....
27 4A00 - PP3 C11 H17 N2 O7 P Cc1c(c(c(c....
28 1IX7 - MAE C4 H4 O4 C(=C/C(=O)....
29 1AMR - PMP C8 H13 N2 O5 P Cc1c(c(c(c....
30 1TOK Kd = 3.4 mM MAE C4 H4 O4 C(=C/C(=O)....
31 1ASM - MAE C4 H4 O4 C(=C/C(=O)....
32 5VWQ - PMP C8 H13 N2 O5 P Cc1c(c(c(c....
33 1AHG - TYR PLP n/a n/a
34 5VWR - PL6 C13 H17 N2 O9 P Cc1c(c(c(c....
35 1AHF - IOP C11 H11 N O2 c1ccc2c(c1....
36 2QB2 - PMP C8 H13 N2 O5 P Cc1c(c(c(c....
37 3ZZK - PMP C8 H13 N2 O5 P Cc1c(c(c(c....
38 3PA9 - PMP C8 H13 N2 O5 P Cc1c(c(c(c....
39 1B4X - MAE C4 H4 O4 C(=C/C(=O)....
40 1X28 - PGU C13 H19 N2 O9 P Cc1c(c(c(c....
41 1YOO - IVA C5 H10 O2 CC(C)CC(=O....
42 1TOJ Kd = 0.41 mM HCI C9 H10 O2 c1ccc(cc1)....
43 1SPA - NPL C9 H16 N2 O5 P Cc1c(c(c(c....
44 2Q7W - PMP C8 H13 N2 O5 P Cc1c(c(c(c....
45 1TOG Kd = 0.6 mM HCI C9 H10 O2 c1ccc(cc1)....
46 4DBC - 3QP C13 H16 N O9 P Cc1ccc(c(c....
47 1AIA - PMP C8 H13 N2 O5 P Cc1c(c(c(c....
48 1ART - PLP 0A0 n/a n/a
49 1CQ7 - PY5 C13 H21 N2 O7 P CCC[C@@H](....
50 1ASD - MAE C4 H4 O4 C(=C/C(=O)....
51 1C9C - PP3 C11 H17 N2 O7 P Cc1c(c(c(c....
52 1CQ8 - PY6 C14 H23 N2 O7 P CCCC[C@@H]....
53 2QA3 - PMP C8 H13 N2 O5 P Cc1c(c(c(c....
54 1QIR - MAE C4 H4 O4 C(=C/C(=O)....
55 1ARG - PPD C12 H17 N2 O9 P Cc1c(c(c(c....
56 1AIC - PMP C8 H13 N2 O5 P Cc1c(c(c(c....
57 1AHY Kd = 440 uM MAE C4 H4 O4 C(=C/C(=O)....
58 2QB3 - PMP C8 H13 N2 O5 P Cc1c(c(c(c....
59 1MAP - KET C12 H16 N2 O9 P Cc1c(c(c(c....
60 1AKC - PPE C13 H20 N2 O9 P Cc1c(c(c(c....
61 1AMA - PLA C13 H19 N2 O9 P Cc1c(c(c(c....
62 1AKB - PPD C12 H17 N2 O9 P Cc1c(c(c(c....
63 1IVR - CBA C12 H17 N2 O11 P Cc1c(c(c(c....
64 1AKA - PLP C8 H10 N O6 P Cc1c(c(c(c....
65 1MAQ - PGU C13 H19 N2 O9 P Cc1c(c(c(c....
66 9AAT - PMP C8 H13 N2 O5 P Cc1c(c(c(c....
67 1OXP - IK2 C10 H15 N2 O8 P Cc1c(c(c(c....
68 1OXO - IK2 C10 H15 N2 O8 P Cc1c(c(c(c....
69 4RKC - PMP C8 H13 N2 O5 P Cc1c(c(c(c....
70 2CST - MAE C4 H4 O4 C(=C/C(=O)....
71 1YAA - MAE C4 H4 O4 C(=C/C(=O)....
72 6DND - PLP C8 H10 N O6 P Cc1c(c(c(c....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: 4TB; Similar ligands found: 4
No: Ligand ECFP6 Tc MDL keys Tc
1 4TB 1 1
2 SPA 0.5 0.772727
3 CLT 0.418605 0.681818
4 R7T 0.4 0.625
Similar Ligands (3D)
Ligand no: 1; Ligand: 4TB; Similar ligands found: 442
No: Ligand Similarity coefficient
1 AHN 0.9609
2 HCI 0.9570
3 HIS 0.9544
4 GVA 0.9491
5 5PV 0.9479
6 3H2 0.9477
7 1PS 0.9467
8 TEG 0.9461
9 PHE 0.9425
10 0L1 0.9421
11 PML 0.9421
12 GGB 0.9409
13 LVD 0.9407
14 2FM 0.9402
15 6HN 0.9399
16 4ZD 0.9379
17 S8V 0.9371
18 3YP 0.9354
19 ENV 0.9351
20 ARG 0.9342
21 ENW 0.9339
22 PBN 0.9333
23 3QO 0.9325
24 EYV 0.9321
25 GRQ 0.9312
26 N9J 0.9306
27 AG2 0.9300
28 2FX 0.9293
29 CIR 0.9282
30 HFA 0.9280
31 HC4 0.9279
32 XI7 0.9277
33 PRO GLY 0.9270
34 ILO 0.9262
35 JX7 0.9255
36 TCA 0.9252
37 AKG 0.9243
38 PPY 0.9239
39 IAR 0.9238
40 EYJ 0.9229
41 DAR 0.9227
42 DZA 0.9214
43 LPA 0.9210
44 TOH 0.9206
45 AHC 0.9203
46 SB7 0.9203
47 TZP 0.9201
48 OOG 0.9200
49 11X 0.9200
50 MF3 0.9195
51 DIR 0.9195
52 1BN 0.9189
53 5LD 0.9187
54 LYS 0.9187
55 NFA 0.9183
56 GLU 0.9182
57 3GZ 0.9180
58 PBA 0.9171
59 PPT 0.9171
60 FK8 0.9169
61 TYR 0.9165
62 4BX 0.9161
63 GLN 0.9160
64 LPB 0.9160
65 OCA 0.9159
66 M6H 0.9155
67 TIH 0.9151
68 6XA 0.9146
69 NNH 0.9141
70 DHC 0.9140
71 ENO 0.9139
72 JFM 0.9137
73 UN1 0.9136
74 OGA 0.9136
75 FOM 0.9135
76 58X 0.9134
77 DPN 0.9131
78 6FG 0.9131
79 NYL 0.9131
80 B40 0.9130
81 LL2 0.9128
82 LUQ 0.9128
83 N6C 0.9128
84 NPI 0.9126
85 DHH 0.9126
86 7BC 0.9123
87 HPP 0.9122
88 P58 0.9121
89 N4B 0.9121
90 6C5 0.9119
91 3LR 0.9118
92 BSA 0.9117
93 11C 0.9117
94 XIZ 0.9117
95 M1T 0.9115
96 M5E 0.9115
97 F90 0.9112
98 YIE 0.9112
99 011 0.9108
100 6J5 0.9107
101 MHN 0.9106
102 Q9Z 0.9103
103 Q06 0.9093
104 BZQ 0.9093
105 Q04 0.9091
106 M74 0.9090
107 CXP 0.9089
108 6C9 0.9088
109 KDG 0.9086
110 4LV 0.9085
111 64Z 0.9080
112 E79 0.9080
113 7C3 0.9077
114 KPA 0.9073
115 DLY 0.9067
116 DGL 0.9066
117 2JJ 0.9064
118 API 0.9063
119 EXY 0.9060
120 HGA 0.9058
121 650 0.9056
122 DHI 0.9055
123 5TO 0.9052
124 RQD 0.9050
125 BNF 0.9048
126 2NP 0.9045
127 YZM 0.9042
128 MLZ 0.9041
129 DTY 0.9041
130 DEZ 0.9039
131 J0Z 0.9036
132 Z70 0.9033
133 KPC 0.9031
134 C82 0.9029
135 M3P 0.9027
136 6N4 0.9025
137 HHI 0.9025
138 S7A 0.9025
139 SSC 0.9023
140 DXG 0.9023
141 MES 0.9022
142 PUE 0.9021
143 ACA 0.9021
144 PO6 0.9018
145 OJD 0.9011
146 PRA 0.9010
147 7OD 0.9008
148 RA7 0.9008
149 MD6 0.9007
150 7UC 0.9006
151 SPD 0.9001
152 SHV 0.9000
153 ONH 0.8999
154 TMG 0.8997
155 DER 0.8996
156 1X4 0.8995
157 2HG 0.8987
158 9YT 0.8985
159 KQY 0.8984
160 EGV 0.8983
161 TYE 0.8982
162 URO 0.8982
163 HPN 0.8980
164 GUA 0.8979
165 3QM 0.8977
166 CUW 0.8975
167 9RW 0.8972
168 1L5 0.8968
169 GOJ 0.8967
170 S2G 0.8967
171 MLY 0.8964
172 R2P 0.8962
173 HJD 0.8962
174 41K 0.8961
175 5DL 0.8960
176 LYN 0.8959
177 XRS 0.8959
178 P80 0.8955
179 K7M 0.8950
180 P93 0.8947
181 SSB 0.8947
182 6C4 0.8942
183 DGN 0.8942
184 5XB 0.8941
185 1N5 0.8940
186 2UB 0.8940
187 KNA 0.8940
188 0VT 0.8939
189 AE3 0.8939
190 6MW 0.8938
191 8SZ 0.8937
192 KMH 0.8936
193 GGL 0.8936
194 DEW 0.8935
195 XRX 0.8931
196 GCO 0.8929
197 A51 0.8926
198 SZ7 0.8925
199 I2E 0.8923
200 E4P 0.8922
201 YOF 0.8921
202 HF2 0.8917
203 QFJ 0.8916
204 HX4 0.8915
205 TZM 0.8914
206 268 0.8913
207 3PG 0.8913
208 MJW 0.8912
209 3HG 0.8910
210 1HS 0.8910
211 848 0.8906
212 SHI 0.8906
213 TYC 0.8904
214 258 0.8900
215 KPV 0.8900
216 4JK 0.8900
217 4HP 0.8898
218 WT2 0.8897
219 ZZU 0.8896
220 S0W 0.8895
221 AAN 0.8894
222 T03 0.8894
223 K4V 0.8893
224 4DI 0.8889
225 IVL 0.8889
226 LLH 0.8889
227 DHY 0.8886
228 GLR 0.8885
229 GZ2 0.8885
230 36M 0.8884
231 YPN 0.8882
232 B09 0.8873
233 5OY 0.8872
234 FUD 0.8872
235 M75 0.8870
236 B41 0.8870
237 HL4 0.8869
238 0NX 0.8868
239 3CR 0.8864
240 PMF 0.8863
241 9J3 0.8862
242 SYC 0.8861
243 5XA 0.8860
244 NF3 0.8858
245 26P 0.8857
246 9VQ 0.8857
247 LT1 0.8857
248 FHC 0.8857
249 HPL 0.8857
250 A3M 0.8856
251 16D 0.8855
252 GPJ 0.8851
253 X1R 0.8850
254 S7G 0.8850
255 4TP 0.8849
256 B85 0.8848
257 HXY 0.8848
258 HAR 0.8848
259 BRH 0.8846
260 D4G 0.8845
261 9J6 0.8844
262 OEG 0.8844
263 8EW 0.8844
264 SEP 0.8842
265 7VP 0.8841
266 PC 0.8841
267 9SE 0.8839
268 IOP 0.8838
269 DHM 0.8837
270 3S5 0.8836
271 263 0.8835
272 F98 0.8834
273 MUC 0.8834
274 3OL 0.8833
275 PAC 0.8833
276 KYN 0.8831
277 EQW 0.8830
278 4XF 0.8830
279 AT3 0.8828
280 HX8 0.8824
281 5WZ 0.8823
282 2IT 0.8820
283 LSQ 0.8820
284 3VW 0.8817
285 GNW 0.8815
286 HRG 0.8813
287 264 0.8813
288 SYM 0.8813
289 OC9 0.8812
290 33S 0.8812
291 F06 0.8811
292 LNR 0.8808
293 S8G 0.8808
294 HLP 0.8805
295 7O4 0.8804
296 AOY 0.8804
297 CS2 0.8804
298 BPW 0.8803
299 FXY 0.8803
300 4NS 0.8800
301 492 0.8800
302 BL0 0.8799
303 J4K 0.8796
304 DAL DAL 0.8795
305 AZM 0.8793
306 ZE7 0.8793
307 S0F 0.8790
308 SOR 0.8788
309 VUR 0.8788
310 R9M 0.8787
311 TPM 0.8785
312 IPO 0.8783
313 JGY 0.8782
314 9ON 0.8782
315 HHH 0.8781
316 RP3 0.8780
317 13P 0.8780
318 152 0.8777
319 CFA 0.8775
320 NSD 0.8775
321 6ZX 0.8775
322 ODI 0.8773
323 0OL 0.8772
324 Q02 0.8772
325 DXP 0.8771
326 HPS 0.8770
327 4FP 0.8770
328 3VQ 0.8767
329 TSR 0.8767
330 D2G 0.8766
331 PFF 0.8765
332 URP 0.8764
333 A5P 0.8763
334 RNO 0.8763
335 27K 0.8762
336 9GB 0.8761
337 49F 0.8761
338 GPF 0.8759
339 CHH 0.8758
340 IOS 0.8757
341 IP8 0.8755
342 2J3 0.8754
343 ALE 0.8754
344 56D 0.8754
345 M5B 0.8753
346 D3G 0.8753
347 ONL 0.8752
348 LDP 0.8752
349 P7Y 0.8751
350 RLG 0.8750
351 IYR 0.8748
352 NTU 0.8748
353 DKA 0.8747
354 YIP 0.8745
355 Q03 0.8744
356 EVF 0.8744
357 8U3 0.8742
358 GLY GLY GLY 0.8741
359 DAH 0.8740
360 HG3 0.8739
361 HBU 0.8736
362 37E 0.8736
363 GT4 0.8733
364 N2Y 0.8732
365 PH3 0.8729
366 3HP 0.8729
367 M3L 0.8727
368 SMN 0.8726
369 QH3 0.8724
370 AEG 0.8722
371 SB9 0.8722
372 HIC 0.8718
373 HMS 0.8716
374 3C4 0.8711
375 7Y3 0.8710
376 4MB 0.8709
377 SOL 0.8709
378 IAC 0.8707
379 535 0.8707
380 OHJ 0.8698
381 GWM 0.8696
382 HSA 0.8696
383 RNS 0.8690
384 GO8 0.8688
385 SME 0.8685
386 5RP 0.8683
387 GJZ 0.8683
388 BHU 0.8679
389 4NP 0.8677
390 NFZ 0.8677
391 PGH 0.8675
392 9W5 0.8675
393 1YO 0.8674
394 OCT 0.8674
395 KMT 0.8672
396 ATX 0.8667
397 SNO 0.8667
398 MMS 0.8666
399 7MW 0.8665
400 0A1 0.8661
401 MAJ 0.8660
402 GVM 0.8659
403 MAH 0.8654
404 DII 0.8651
405 EYY 0.8650
406 DE5 0.8646
407 RTK 0.8644
408 0QA 0.8642
409 PG0 0.8641
410 5DS 0.8640
411 MET 0.8635
412 4LR 0.8631
413 DX5 0.8623
414 795 0.8616
415 MP5 0.8616
416 BQ2 0.8616
417 NFM 0.8615
418 61M 0.8612
419 CCB 0.8611
420 NOT 0.8611
421 B3M 0.8608
422 40F 0.8607
423 M44 0.8602
424 NMH 0.8600
425 RNT 0.8599
426 TRP 0.8596
427 DYT 0.8585
428 SLZ 0.8584
429 6HO 0.8584
430 IXW 0.8573
431 H4E 0.8572
432 RP5 0.8572
433 PSJ 0.8571
434 TAG 0.8571
435 XUL 0.8569
436 LTL 0.8568
437 ISA 0.8568
438 HSX 0.8561
439 ALA ALA 0.8559
440 4BF 0.8549
441 RDV 0.8548
442 PHI 0.8542
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2AY3; Ligand: MPP; 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: 2ay3.bio1) has 15 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 2AY3; Ligand: MPP; 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: 2ay3.bio1) has 18 residues
No: Leader PDB Ligand Sequence Similarity
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