Receptor
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
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
MPP A:414;
B:414;
 Valid;
Valid;
 none;
none;
 Kd = 0.28 mM
210.226 C11 H14 O4 COc1c...
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: MPP; Similar ligands found: 4
No: Ligand ECFP6 Tc MDL keys Tc
1 MPP 1 1
2 88R 0.520833 0.764706
3 VOH 0.5 0.6875
4 TWO 0.413043 0.827586
Similar Ligands (3D)
Ligand no: 1; Ligand: MPP; Similar ligands found: 278
No: Ligand Similarity coefficient
1 FER 0.9626
2 DHC 0.9510
3 C9M 0.9366
4 N7I 0.9353
5 AC2 0.9302
6 ZZ2 0.9298
7 QH3 0.9269
8 L21 0.9262
9 6Q3 0.9256
10 3D3 0.9236
11 MMS 0.9228
12 DAH 0.9226
13 YOF 0.9225
14 IYR 0.9209
15 KLV 0.9187
16 IOP 0.9176
17 AMR 0.9162
18 HBI 0.9162
19 CTE 0.9152
20 DTE 0.9138
21 DHY 0.9113
22 YTX 0.9108
23 CHQ 0.9105
24 XQI 0.9083
25 7PJ 0.9082
26 PLP 0.9080
27 8NB 0.9075
28 AH9 0.9074
29 NIY 0.9068
30 92O 0.9063
31 ZYC 0.9052
32 EOL 0.9052
33 9BF 0.9041
34 F52 0.9039
35 PMP 0.9035
36 NPA 0.9030
37 ZIP 0.9029
38 PBG 0.9029
39 3Y7 0.9025
40 6HP 0.9025
41 7PS 0.9023
42 ZEA 0.9023
43 FUZ 0.9022
44 NAL 0.9017
45 GO8 0.9017
46 3C4 0.9016
47 2LT 0.9008
48 HC4 0.9006
49 CFA 0.9004
50 CG 0.9002
51 G6P 0.9001
52 PLR 0.9001
53 4BX 0.9000
54 EYJ 0.8994
55 6J5 0.8985
56 H4B 0.8982
57 H7Y 0.8975
58 DTR 0.8975
59 QBM 0.8972
60 ALE 0.8970
61 DT7 0.8962
62 DE7 0.8962
63 EGR 0.8959
64 HPP 0.8958
65 Z25 0.8945
66 H4E 0.8943
67 BDI 0.8943
68 HPT 0.8943
69 BG6 0.8941
70 E35 0.8938
71 WA2 0.8937
72 ZEZ 0.8934
73 TRP 0.8934
74 3VX 0.8932
75 2FX 0.8930
76 I2E 0.8928
77 5O5 0.8928
78 PPT 0.8921
79 N91 0.8918
80 AEH 0.8917
81 ONZ 0.8915
82 TJM 0.8914
83 B4O 0.8909
84 9F8 0.8907
85 0XR 0.8906
86 H2B 0.8903
87 BIO 0.8902
88 4Z1 0.8900
89 M6P 0.8899
90 AHC 0.8896
91 JXK 0.8889
92 2KU 0.8885
93 NHT 0.8884
94 HA6 0.8882
95 4AB 0.8878
96 CMU 0.8878
97 YIH 0.8876
98 2DL 0.8875
99 5WT 0.8875
100 A4V 0.8874
101 KWB 0.8874
102 2UD 0.8872
103 B21 0.8872
104 TMG 0.8871
105 8Y7 0.8871
106 F90 0.8868
107 P1J 0.8867
108 MPU 0.8865
109 96Z 0.8865
110 MBP 0.8863
111 42J 0.8860
112 PE2 0.8860
113 H35 0.8859
114 AZY 0.8859
115 TRF 0.8855
116 APS 0.8852
117 8U3 0.8852
118 X04 0.8845
119 ITW 0.8844
120 7AP 0.8841
121 D8Q 0.8837
122 ARP 0.8836
123 VXX 0.8834
124 4Z9 0.8834
125 3EB 0.8834
126 3D8 0.8834
127 EYY 0.8832
128 RVE 0.8828
129 Q5M 0.8827
130 M6D 0.8826
131 PXP 0.8820
132 MP5 0.8819
133 CCV 0.8816
134 SG2 0.8812
135 8XL 0.8811
136 FHV 0.8809
137 55D 0.8805
138 9VQ 0.8804
139 MUR 0.8801
140 FSU 0.8801
141 MUX 0.8801
142 GC3 0.8800
143 78P 0.8799
144 4OG 0.8797
145 ENO 0.8796
146 OLN 0.8796
147 14W 0.8786
148 E9S 0.8785
149 G1P 0.8784
150 3IL 0.8783
151 TYR 0.8783
152 HHV 0.8782
153 NOK 0.8782
154 M02 0.8780
155 LEU PRO 0.8780
156 RGG 0.8779
157 B23 0.8778
158 W8G 0.8774
159 GLP 0.8772
160 EYV 0.8770
161 STT 0.8770
162 5JT 0.8769
163 LNR 0.8766
164 YIE 0.8766
165 0A1 0.8765
166 S8G 0.8764
167 TLM 0.8763
168 TZM 0.8763
169 NQH 0.8762
170 4R1 0.8762
171 TLE 0.8757
172 5WN 0.8757
173 TA6 0.8755
174 7MX 0.8755
175 BGP 0.8751
176 0J4 0.8746
177 C9E 0.8740
178 LTN 0.8738
179 JP2 0.8737
180 ALN 0.8737
181 MXD 0.8736
182 56N 0.8732
183 N2M 0.8730
184 B5A 0.8728
185 6N4 0.8726
186 RNK 0.8726
187 LDP 0.8725
188 CR1 0.8725
189 J4K 0.8717
190 5WS 0.8709
191 RQD 0.8707
192 QME 0.8706
193 1ZC 0.8705
194 HWH 0.8705
195 5WM 0.8702
196 AAN 0.8700
197 3TC 0.8699
198 6NZ 0.8698
199 EYM 0.8698
200 PYU 0.8691
201 NXL 0.8690
202 NB1 0.8689
203 TZP 0.8685
204 MQG 0.8684
205 PLP PMP 0.8683
206 3IB 0.8683
207 NFZ 0.8683
208 CC5 0.8678
209 9E3 0.8678
210 SJK 0.8678
211 TOH 0.8674
212 5WU 0.8671
213 2UB 0.8670
214 3LJ 0.8669
215 327 0.8669
216 SQV 0.8666
217 BB4 0.8666
218 M1Z 0.8666
219 CMG 0.8665
220 BZE 0.8663
221 MD6 0.8661
222 GZV 0.8660
223 F2W 0.8660
224 NEU 0.8658
225 3B4 0.8657
226 ASE 0.8657
227 TNX 0.8653
228 D6G 0.8650
229 YF3 0.8648
230 NIP 0.8647
231 QIF 0.8643
232 ZYV 0.8640
233 OSB 0.8639
234 JYK 0.8639
235 SNR 0.8637
236 YE6 0.8636
237 ZIQ 0.8634
238 RCV 0.8634
239 TR4 0.8632
240 EYA 0.8629
241 F1X 0.8627
242 DT9 0.8626
243 N18 0.8625
244 EXD 0.8617
245 EXL 0.8614
246 KYN 0.8612
247 RLG 0.8612
248 NPL 0.8608
249 8NX 0.8608
250 GNW 0.8607
251 6ZW 0.8606
252 SYE 0.8603
253 ZME 0.8603
254 0J2 0.8599
255 SN0 0.8599
256 3VR 0.8597
257 CKU 0.8596
258 GRX 0.8592
259 TOM 0.8590
260 XRS 0.8587
261 NFK 0.8578
262 CX4 0.8576
263 IL5 0.8573
264 NEO 0.8572
265 X1P 0.8570
266 FCW 0.8560
267 AH6 0.8557
268 YPN 0.8557
269 263 0.8556
270 AX3 0.8555
271 S7G 0.8553
272 PW1 0.8545
273 RES 0.8540
274 S7S 0.8535
275 FT6 0.8531
276 3JN 0.8519
277 0W1 0.8517
278 4XF 0.8510
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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