Receptor
PDB id Resolution Class Description Source Keywords
2AY6 2.2 Å EC: 2.6.1.57 AROMATIC AMINO ACID AMINOTRANSFERASE WITH 3-INDOLEBUTYRIC 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
3IB B:414;
 Valid;
 none;
 Kd = 0.78 mM
203.237 C12 H13 N 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: 3IB; Similar ligands found: 15
No: Ligand ECFP6 Tc MDL keys Tc
1 3IB 1 1
2 IOP 0.76087 0.965517
3 9BF 0.607843 0.666667
4 IAC 0.58 0.931035
5 TSR 0.509804 0.638889
6 ITW 0.5 0.757576
7 3IL 0.5 0.818182
8 4Z9 0.5 0.818182
9 IAG 0.491525 0.627907
10 DTR 0.491228 0.742857
11 TRP 0.491228 0.742857
12 ZIQ 0.474576 0.65
13 IAD 0.446154 0.627907
14 IAV 0.424242 0.627907
15 TR7 0.412698 0.657895
Similar Ligands (3D)
Ligand no: 1; Ligand: 3IB; Similar ligands found: 346
No: Ligand Similarity coefficient
1 HWH 0.9626
2 EYY 0.9604
3 ASE 0.9568
4 ZIP 0.9568
5 EXG 0.9452
6 NFZ 0.9449
7 H35 0.9412
8 LTN 0.9397
9 Q5M 0.9379
10 EYJ 0.9377
11 78U 0.9350
12 I2E 0.9343
13 C4E 0.9341
14 6C9 0.9338
15 QUB 0.9332
16 CTE 0.9324
17 EXL 0.9317
18 3SU 0.9311
19 ZEA 0.9310
20 8XL 0.9277
21 3D8 0.9261
22 WA2 0.9261
23 1AJ 0.9248
24 KYN 0.9247
25 JXQ 0.9244
26 QH3 0.9244
27 L12 0.9237
28 LLG 0.9230
29 4Z0 0.9223
30 3EB 0.9213
31 B5A 0.9211
32 HA6 0.9204
33 5WN 0.9201
34 AC2 0.9194
35 9F8 0.9194
36 536 0.9184
37 ML1 0.9183
38 JXT 0.9182
39 0FR 0.9180
40 JYK 0.9180
41 BB4 0.9180
42 FWD 0.9177
43 5ER 0.9171
44 EXR 0.9169
45 NAL 0.9168
46 4OG 0.9157
47 B41 0.9153
48 DTE 0.9152
49 DHC 0.9148
50 6C5 0.9142
51 M3Q 0.9141
52 2UD 0.9137
53 H4B 0.9135
54 OSB 0.9131
55 ZEZ 0.9129
56 6C4 0.9127
57 JYE 0.9126
58 96Z 0.9123
59 6NJ 0.9122
60 XEN 0.9118
61 3D3 0.9107
62 DAH 0.9106
63 VYM 0.9104
64 ZYC 0.9102
65 G6P 0.9100
66 CWD 0.9099
67 JYW 0.9098
68 8BD 0.9082
69 HLP 0.9079
70 D1Y 0.9078
71 BC3 0.9077
72 1A6 0.9076
73 1Q4 0.9074
74 FUZ 0.9071
75 CX4 0.9057
76 IPL 0.9057
77 5O5 0.9055
78 3G3 0.9053
79 TOH 0.9049
80 HMZ 0.9049
81 0XR 0.9044
82 BWD 0.9041
83 MP5 0.9039
84 5TO 0.9037
85 AEY 0.9037
86 531 0.9037
87 FIP 0.9035
88 BZM 0.9034
89 108 0.9033
90 IOS 0.9028
91 MBP 0.9024
92 FT6 0.9024
93 EV3 0.9021
94 YIH 0.9018
95 3AK 0.9017
96 NVU 0.9016
97 PTB 0.9015
98 FCW 0.9008
99 ZON 0.9006
100 MJW 0.9004
101 NIY 0.9000
102 6J5 0.9000
103 BSA 0.8999
104 6FG 0.8990
105 GHQ 0.8990
106 3NM 0.8988
107 1QP 0.8988
108 F91 0.8981
109 IWD 0.8980
110 SYE 0.8980
111 E9S 0.8980
112 RVE 0.8975
113 BXS 0.8975
114 R4E 0.8974
115 0QV 0.8969
116 1HR 0.8968
117 4BX 0.8963
118 0OO 0.8962
119 QBM 0.8961
120 CC5 0.8959
121 MMS 0.8956
122 5AD 0.8955
123 IJ4 0.8954
124 XJ2 0.8953
125 27K 0.8950
126 X2M 0.8950
127 0OP 0.8950
128 MQB 0.8947
129 2LT 0.8946
130 HWD 0.8945
131 YF3 0.8942
132 VJJ 0.8932
133 ISC 0.8931
134 PLP 0.8928
135 6N4 0.8922
136 A4V 0.8916
137 HHV 0.8915
138 D8Q 0.8914
139 AZY 0.8913
140 JTF 0.8912
141 BG6 0.8912
142 GZV 0.8910
143 55D 0.8907
144 H0V 0.8906
145 39Z 0.8904
146 ML2 0.8901
147 9E3 0.8901
148 S7G 0.8900
149 5PV 0.8898
150 AX8 0.8897
151 C4F 0.8895
152 PMP 0.8895
153 LJ1 0.8894
154 1PS 0.8893
155 KWB 0.8890
156 DX6 0.8889
157 T03 0.8887
158 43O 0.8885
159 CDY 0.8884
160 JYT 0.8884
161 2L1 0.8884
162 BGP 0.8882
163 JXK 0.8881
164 FNA 0.8878
165 00G 0.8875
166 5EZ 0.8874
167 DE7 0.8872
168 6IP 0.8872
169 YOF 0.8871
170 790 0.8868
171 IGP 0.8868
172 JF5 0.8867
173 5HG 0.8865
174 QMS 0.8865
175 GXG 0.8862
176 TOM 0.8860
177 S7D 0.8860
178 HPP 0.8860
179 RNK 0.8858
180 TSS 0.8856
181 EVO 0.8855
182 JY2 0.8855
183 9UL 0.8854
184 C0V 0.8853
185 JGY 0.8853
186 KLS 0.8852
187 12R 0.8848
188 GXD 0.8847
189 3IP 0.8846
190 TZM 0.8844
191 QUG 0.8842
192 AX5 0.8842
193 PE2 0.8841
194 QTS 0.8840
195 LTT 0.8840
196 ONZ 0.8836
197 NWD 0.8836
198 BTQ 0.8835
199 EYM 0.8834
200 TYR 0.8833
201 UN4 0.8830
202 CMG 0.8828
203 3M8 0.8828
204 2L2 0.8827
205 MD6 0.8826
206 0LH 0.8824
207 EYA 0.8822
208 S8P 0.8818
209 3TC 0.8818
210 GJB 0.8818
211 C9E 0.8816
212 NPA 0.8816
213 RDV 0.8815
214 HJ1 0.8813
215 THM 0.8813
216 535 0.8811
217 159 0.8808
218 2SX 0.8805
219 7PS 0.8804
220 0A1 0.8801
221 3JL 0.8797
222 NIP 0.8797
223 M5H 0.8796
224 848 0.8793
225 3L1 0.8793
226 7VY 0.8790
227 4JV 0.8786
228 ARP 0.8786
229 SRO 0.8785
230 5WM 0.8784
231 6HP 0.8782
232 ET0 0.8781
233 R9G 0.8780
234 J4K 0.8777
235 TPM 0.8774
236 PZX 0.8774
237 L21 0.8772
238 F52 0.8772
239 4Z1 0.8771
240 M1D 0.8770
241 SB7 0.8768
242 4YZ 0.8764
243 6Q3 0.8763
244 LJ2 0.8762
245 MDR 0.8761
246 ALE 0.8760
247 P80 0.8758
248 1YO 0.8756
249 IJ6 0.8753
250 GA2 0.8753
251 IMI 0.8753
252 LI4 0.8752
253 SB9 0.8746
254 PPT 0.8745
255 14W 0.8744
256 35K 0.8742
257 PLR 0.8740
258 PQT 0.8738
259 RE4 0.8736
260 7MX 0.8734
261 QS4 0.8733
262 GNW 0.8732
263 8DA 0.8731
264 6HO 0.8729
265 AHC 0.8729
266 HCC 0.8729
267 61M 0.8714
268 N9M 0.8713
269 V15 0.8712
270 GO8 0.8712
271 PZP 0.8710
272 3D1 0.8710
273 PA5 0.8709
274 LLT 0.8709
275 BTI 0.8709
276 ETV 0.8704
277 5F1 0.8704
278 NLA 0.8703
279 58X 0.8700
280 6XC 0.8697
281 IPO 0.8695
282 ALJ 0.8695
283 GLP 0.8692
284 S8D 0.8688
285 IM4 0.8688
286 7BX 0.8686
287 DEW 0.8684
288 MPP 0.8683
289 11X 0.8683
290 MNP 0.8681
291 7PJ 0.8681
292 5MD 0.8680
293 ABF 0.8678
294 B4L 0.8677
295 KWK 0.8677
296 CFA 0.8677
297 PBN 0.8674
298 S8G 0.8673
299 36M 0.8671
300 IYR 0.8671
301 PXP 0.8670
302 DUR 0.8667
303 D8Y 0.8664
304 M3C 0.8663
305 STV 0.8661
306 I59 0.8655
307 6L6 0.8650
308 0OM 0.8649
309 JE7 0.8646
310 3H2 0.8644
311 41L 0.8644
312 3AD 0.8643
313 JXB 0.8639
314 8Y7 0.8637
315 F63 0.8634
316 AHL 0.8631
317 RPN 0.8631
318 263 0.8621
319 OA1 0.8621
320 3XH 0.8620
321 M4E 0.8618
322 STX 0.8617
323 HPT 0.8616
324 ISJ 0.8615
325 A4G 0.8613
326 HPZ 0.8609
327 1ZC 0.8607
328 SBK 0.8604
329 PNX 0.8603
330 ZYV 0.8602
331 SAZ 0.8600
332 JNS 0.8599
333 F1V 0.8593
334 ZZ2 0.8591
335 YIP 0.8587
336 0RU 0.8586
337 IC9 0.8579
338 DTB 0.8578
339 PAU 0.8575
340 HL6 0.8571
341 PW1 0.8570
342 GP1 0.8568
343 HCI 0.8565
344 A18 0.8551
345 X0T 0.8551
346 1U7 0.8527
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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