Receptor
PDB id Resolution Class Description Source Keywords
2AY7 2.4 Å EC: 2.6.1.57 AROMATIC AMINO ACID AMINOTRANSFERASE WITH 4-PHENYLBUTYRIC AC PARACOCCUS DENITRIFICANS AMINOTRANSFERASE AROMATIC AMINO ACID BIOSYNTHESIS
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
CLT B:414;
 Valid;
 none;
 Kd = 5 mM
164.201 C10 H12 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: CLT; Similar ligands found: 6
No: Ligand ECFP6 Tc MDL keys Tc
1 CLT 1 1
2 5PV 0.787879 0.941176
3 KPV 0.685714 0.714286
4 HCI 0.666667 0.875
5 PAC 0.485714 0.705882
6 4TB 0.418605 0.681818
Similar Ligands (3D)
Ligand no: 1; Ligand: CLT; Similar ligands found: 274
No: Ligand Similarity coefficient
1 011 0.9618
2 GVA 0.9599
3 DPN 0.9549
4 SPD 0.9518
5 KNA 0.9513
6 OCA 0.9513
7 HFA 0.9504
8 HIS 0.9492
9 AHN 0.9485
10 PHE 0.9464
11 1PS 0.9464
12 PBN 0.9454
13 MLZ 0.9445
14 N8C 0.9441
15 SB7 0.9425
16 3H2 0.9423
17 M74 0.9419
18 HPP 0.9417
19 IAR 0.9417
20 DAR 0.9417
21 ARG 0.9417
22 2UB 0.9389
23 56D 0.9386
24 PPY 0.9382
25 DKA 0.9382
26 S2P 0.9381
27 ENW 0.9373
28 OOG 0.9355
29 NFA 0.9340
30 PRA 0.9339
31 M6H 0.9335
32 SHI 0.9327
33 ENV 0.9324
34 JX7 0.9322
35 0A9 0.9314
36 AHC 0.9301
37 4DI 0.9300
38 LSQ 0.9298
39 PML 0.9284
40 PPT 0.9279
41 ODI 0.9271
42 B3U 0.9270
43 GRQ 0.9267
44 7OD 0.9263
45 N4B 0.9261
46 2FM 0.9256
47 S7A 0.9250
48 58X 0.9240
49 OC9 0.9235
50 7XA 0.9229
51 MES 0.9217
52 K7M 0.9207
53 OYA 0.9200
54 FK8 0.9193
55 TYR 0.9189
56 TEG 0.9188
57 0L1 0.9175
58 P58 0.9169
59 J0Z 0.9169
60 5WZ 0.9168
61 33S 0.9167
62 B40 0.9157
63 F90 0.9152
64 5LD 0.9149
65 8AC 0.9131
66 DHH 0.9130
67 NPI 0.9130
68 E8U 0.9130
69 ISA 0.9126
70 RQD 0.9120
71 CUW 0.9113
72 NOT 0.9113
73 R9M 0.9109
74 S8V 0.9106
75 6HN 0.9101
76 1BN 0.9087
77 CXP 0.9087
78 9J6 0.9085
79 M5E 0.9076
80 LPA 0.9060
81 JZA 0.9056
82 SYC 0.9052
83 B85 0.9046
84 SHV 0.9041
85 173 0.9039
86 KPA 0.9039
87 2NP 0.9034
88 ENO 0.9034
89 LYS 0.9031
90 DLY 0.9031
91 GLU 0.9031
92 64Z 0.9029
93 UN1 0.9029
94 AKG 0.9029
95 NWH 0.9028
96 3GZ 0.9025
97 KDG 0.9024
98 7BC 0.9022
99 HJD 0.9021
100 MLY 0.9018
101 2JJ 0.9010
102 GLN 0.9006
103 Q03 0.9006
104 TYE 0.9006
105 XRX 0.8999
106 HPS 0.8997
107 CIR 0.8995
108 RMN 0.8991
109 PMF 0.8987
110 11C 0.8984
111 HPL 0.8974
112 Q9Z 0.8972
113 QUS 0.8971
114 GGB 0.8967
115 61M 0.8962
116 MHN 0.8960
117 ALY 0.8959
118 GRO 0.8957
119 9RH 0.8956
120 T03 0.8953
121 API 0.8952
122 4JK 0.8949
123 26P 0.8947
124 NNH 0.8944
125 YOF 0.8944
126 NBB 0.8941
127 4VY 0.8940
128 DHI 0.8936
129 DZA 0.8935
130 CS2 0.8929
131 AE3 0.8927
132 7MK 0.8923
133 LUQ 0.8919
134 5XA 0.8919
135 M1T 0.8915
136 2J3 0.8913
137 QH3 0.8911
138 TZM 0.8911
139 B09 0.8909
140 XOG 0.8903
141 LPB 0.8900
142 YIP 0.8898
143 I4B 0.8897
144 M45 0.8894
145 M75 0.8893
146 QY9 0.8892
147 AHL 0.8890
148 AG2 0.8889
149 HRG 0.8888
150 EXY 0.8886
151 N6C 0.8885
152 5TO 0.8883
153 6FG 0.8872
154 3YP 0.8871
155 ACA 0.8870
156 M3L 0.8869
157 HPN 0.8868
158 HL4 0.8866
159 NMH 0.8865
160 7UC 0.8864
161 3S5 0.8863
162 DHC 0.8859
163 RED 0.8856
164 16D 0.8853
165 TIH 0.8851
166 DXP 0.8849
167 TPA 0.8844
168 3PG 0.8839
169 6XA 0.8838
170 KPC 0.8834
171 BHU 0.8833
172 ABF 0.8832
173 HMS 0.8828
174 GBN 0.8825
175 KQY 0.8824
176 IVL 0.8819
177 IJ6 0.8817
178 5RP 0.8815
179 3QO 0.8807
180 KAP 0.8806
181 MXN 0.8806
182 RGP 0.8805
183 6C4 0.8793
184 4HP 0.8793
185 URP 0.8787
186 ONH 0.8785
187 HPO 0.8785
188 GGG 0.8779
189 PRO GLY 0.8778
190 S2G 0.8771
191 BZS 0.8770
192 NSD 0.8766
193 ILO 0.8762
194 BHO 0.8758
195 SSB 0.8757
196 DHM 0.8753
197 1N5 0.8747
198 FOM 0.8744
199 NCT 0.8741
200 D53 0.8741
201 FF3 0.8738
202 OCT 0.8735
203 5XB 0.8735
204 DHY 0.8733
205 WT2 0.8729
206 8WQ 0.8728
207 9J3 0.8728
208 SLZ 0.8725
209 ZZU 0.8722
210 GGL 0.8721
211 DGN 0.8720
212 LNO 0.8720
213 OGA 0.8715
214 QFJ 0.8715
215 XI7 0.8712
216 SEP 0.8712
217 CFA 0.8711
218 OHP 0.8708
219 0XR 0.8707
220 6HO 0.8706
221 GLY GLY GLY 0.8705
222 2HG 0.8704
223 9SE 0.8704
224 3OL 0.8702
225 9GB 0.8701
226 HSO 0.8700
227 ASC 0.8697
228 DGL 0.8696
229 OHJ 0.8696
230 FBJ 0.8696
231 GUA 0.8695
232 BCU 0.8691
233 F9P 0.8690
234 NTU 0.8690
235 SMN 0.8689
236 GLO 0.8688
237 FXY 0.8683
238 E4P 0.8682
239 X1R 0.8682
240 SOR 0.8682
241 0OC 0.8677
242 41K 0.8674
243 DAL DAL 0.8669
244 4JT 0.8669
245 1AE 0.8669
246 HSA 0.8662
247 SYM 0.8660
248 NVU 0.8660
249 RLG 0.8659
250 PEL 0.8657
251 LL2 0.8654
252 PF1 0.8649
253 C82 0.8644
254 A5P 0.8639
255 M4T 0.8638
256 6C9 0.8626
257 HHH 0.8618
258 FBM 0.8610
259 3HP 0.8607
260 XLS 0.8604
261 OIA 0.8604
262 ISZ 0.8600
263 M3P 0.8599
264 DX5 0.8596
265 IAC 0.8596
266 SOL 0.8595
267 0QW 0.8575
268 ZBT 0.8565
269 B3M 0.8563
270 4CF 0.8554
271 A09 0.8540
272 PG0 0.8534
273 BL0 0.8532
274 PMV 0.8530
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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