Receptor
PDB id Resolution Class Description Source Keywords
2ay9 2.5 Å EC: 2.6.1.57 AROMATIC AMINO ACID AMINOTRANSFERASE WITH 5-PHENYLVALERIC AC 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
5PV A:414;
B:414;
 Valid;
Valid;
 none;
none;
 Kd = 6.9 mM
178.228 C11 H14 O2 c1ccc...
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: 5PV; Similar ligands found: 7
No: Ligand ECFP6 Tc MDL keys Tc
1 5PV 1 1
2 CLT 0.787879 0.941176
3 HCI 0.611111 0.823529
4 KPV 0.589744 0.681818
5 M5P 0.468085 0.625
6 PAC 0.447368 0.666667
7 0L1 0.40625 0.666667
Similar Ligands (3D)
Ligand no: 1; Ligand: 5PV; Similar ligands found: 283
No: Ligand Similarity coefficient
1 3GZ 0.9593
2 EYJ 0.9551
3 4TB 0.9479
4 XI7 0.9460
5 1PS 0.9382
6 D53 0.9338
7 IJ1 0.9313
8 JFM 0.9309
9 LPA 0.9309
10 SB7 0.9303
11 IJ6 0.9300
12 BSA 0.9293
13 4ZD 0.9285
14 LL2 0.9282
15 0V7 0.9273
16 JKK 0.9253
17 HL6 0.9237
18 0V8 0.9227
19 OJD 0.9223
20 HAR 0.9222
21 3CX 0.9221
22 4BX 0.9218
23 S0B 0.9213
24 D4G 0.9213
25 11X 0.9211
26 5TO 0.9211
27 26P 0.9198
28 IJ4 0.9195
29 JF5 0.9192
30 N9M 0.9185
31 4FP 0.9184
32 6C9 0.9184
33 T03 0.9178
34 4JK 0.9172
35 TPM 0.9170
36 DAR 0.9170
37 0QA 0.9163
38 ARG 0.9163
39 RDV 0.9163
40 KLS 0.9159
41 BZQ 0.9137
42 6C4 0.9131
43 6C5 0.9130
44 MFY 0.9116
45 3H2 0.9110
46 XRX 0.9108
47 3KJ 0.9104
48 A7Q 0.9095
49 0OL 0.9084
50 37E 0.9083
51 AHN 0.9080
52 S0F 0.9079
53 3D3 0.9075
54 6MW 0.9072
55 5LD 0.9068
56 EYY 0.9063
57 6HN 0.9062
58 DA2 0.9062
59 9J6 0.9056
60 NPI 0.9055
61 DHH 0.9055
62 6FG 0.9054
63 KAP 0.9054
64 XRS 0.9051
65 2NP 0.9048
66 RA7 0.9041
67 EXY 0.9040
68 LVD 0.9039
69 PHE 0.9035
70 NBB 0.9030
71 3S9 0.9027
72 6N4 0.9021
73 0XR 0.9021
74 SB9 0.9021
75 D1G 0.9018
76 3QO 0.9017
77 IPO 0.9016
78 GHQ 0.9009
79 PBN 0.9008
80 ILO 0.9003
81 PRO GLY 0.8999
82 HRG 0.8998
83 D1Y 0.8992
84 GG8 0.8990
85 TOH 0.8986
86 API 0.8983
87 EQA 0.8983
88 DA3 0.8981
89 WT2 0.8980
90 4DI 0.8978
91 4YZ 0.8976
92 Z70 0.8973
93 NFZ 0.8972
94 BZM 0.8970
95 GGB 0.8965
96 MJW 0.8965
97 P93 0.8964
98 3XH 0.8963
99 TZP 0.8961
100 FZ3 0.8959
101 TEG 0.8955
102 MLY 0.8946
103 3IP 0.8944
104 5DL 0.8942
105 OCA 0.8942
106 4TP 0.8940
107 8CV 0.8940
108 G3M 0.8940
109 GVA 0.8937
110 M5B 0.8935
111 PPY 0.8932
112 3VW 0.8931
113 Q06 0.8930
114 KYN 0.8929
115 SAZ 0.8925
116 HX8 0.8922
117 8BD 0.8920
118 LPB 0.8918
119 PML 0.8916
120 ZZU 0.8911
121 6HO 0.8911
122 27K 0.8910
123 P1J 0.8909
124 RGP 0.8899
125 3IB 0.8898
126 CIR 0.8896
127 ZEA 0.8895
128 848 0.8894
129 58X 0.8894
130 OA1 0.8894
131 HSA 0.8893
132 HL4 0.8889
133 MD6 0.8888
134 1Q2 0.8877
135 MLZ 0.8875
136 ALY 0.8869
137 DBE 0.8869
138 EGV 0.8868
139 HLP 0.8868
140 ENG 0.8864
141 S7V 0.8861
142 11C 0.8860
143 NOT 0.8860
144 RE4 0.8856
145 A18 0.8853
146 VUR 0.8849
147 YTZ 0.8849
148 36M 0.8846
149 MGB 0.8845
150 4KJ 0.8841
151 SX2 0.8840
152 OOG 0.8839
153 NNH 0.8838
154 KPA 0.8835
155 S8G 0.8835
156 I2E 0.8832
157 M5E 0.8832
158 JX7 0.8831
159 A8K 0.8829
160 J9Y 0.8829
161 IAR 0.8827
162 DXG 0.8824
163 PHQ DAL 0.8824
164 GLR 0.8824
165 PUE 0.8824
166 N9J 0.8821
167 M6H 0.8819
168 8AC 0.8819
169 ENV 0.8810
170 E9S 0.8803
171 TYR 0.8803
172 KNA 0.8802
173 DNN 0.8798
174 011 0.8796
175 PQV 0.8795
176 YIE 0.8794
177 D2G 0.8791
178 22F 0.8791
179 SOJ 0.8790
180 2J3 0.8788
181 5KJ 0.8787
182 5SP 0.8787
183 N8C 0.8786
184 531 0.8785
185 0OY 0.8785
186 B41 0.8784
187 6FR 0.8778
188 F98 0.8777
189 R5P 0.8775
190 AHL 0.8771
191 GNW 0.8771
192 ENW 0.8768
193 7VY 0.8764
194 2JJ 0.8763
195 1N5 0.8760
196 5WN 0.8758
197 6XA 0.8752
198 JGY 0.8751
199 DKA 0.8751
200 8YH 0.8749
201 T07 0.8749
202 D8Q 0.8747
203 TZM 0.8745
204 94X 0.8744
205 NMM 0.8740
206 S7G 0.8738
207 0OM 0.8733
208 HNM 0.8733
209 MMS 0.8733
210 HXY 0.8733
211 YE6 0.8733
212 FPL 0.8731
213 UN1 0.8729
214 M3L 0.8728
215 GRQ 0.8728
216 D8Y 0.8728
217 DX5 0.8725
218 PZX 0.8724
219 RV1 0.8722
220 VIO 0.8722
221 F90 0.8719
222 YOF 0.8718
223 J4K 0.8716
224 DI9 0.8715
225 2OR 0.8713
226 PHQ ALA 0.8711
227 MJ5 0.8707
228 1BN 0.8705
229 1HR 0.8704
230 S8P 0.8703
231 49G 0.8696
232 E8U 0.8695
233 K7M 0.8694
234 7XA 0.8690
235 CXP 0.8687
236 HPZ 0.8686
237 3W1 0.8677
238 Q04 0.8676
239 SSC 0.8676
240 8SZ 0.8673
241 PMV 0.8670
242 9VQ 0.8667
243 C53 0.8666
244 PCS 0.8664
245 S46 0.8663
246 5O5 0.8662
247 6L6 0.8660
248 LJ1 0.8660
249 GXG 0.8660
250 IPE 0.8659
251 MES 0.8655
252 AHC 0.8654
253 CH8 0.8654
254 YIH 0.8653
255 AX5 0.8646
256 GLY GLY GLY 0.8636
257 4Z0 0.8633
258 3YP 0.8629
259 XOG 0.8628
260 7OD 0.8622
261 9BF 0.8617
262 5OY 0.8609
263 A5P 0.8605
264 0OP 0.8603
265 1YO 0.8602
266 GNR 0.8602
267 RP5 0.8596
268 9OD 0.8591
269 Q9Z 0.8586
270 DXP 0.8585
271 64Z 0.8583
272 1Q1 0.8579
273 OH7 0.8571
274 SPD 0.8562
275 L12 0.8560
276 PA5 0.8559
277 ISC 0.8554
278 N18 0.8550
279 YPN 0.8542
280 IPR 0.8535
281 PLR 0.8535
282 HGA 0.8532
283 ITW 0.8522
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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