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Receptor
PDB id Resolution Class Description Source Keywords
2ZYJ 1.67 Å EC: 2.6.1.39 CRYSTAL STRUCTURE OF LYSN, ALPHA-AMINOADIPATE AMINOTRANSFERA (COMPLEXED WITH N-(5'-PHOSPHOPYRIDOXYL)-L-GLUTAMATE), FROM T HERMOPHILUS HB27 THERMUS THERMOPHILUS ALPHA-AMINOADIPATE AMINOTRANSFERASE THERMUS THERMOPHILUS AMINOTRANSFERASE TRANSFERASE
Ref.: DUAL ROLES OF A CONSERVED PAIR, ARG23 AND SER20, IN RECOGNITION OF MULTIPLE SUBSTRATES IN ALPHA-AMINOAD AMINOTRANSFERASE FROM THERMUS THERMOPHILUS. BIOCHEM.BIOPHYS.RES.COMMUN. V. 388 21 2009
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
PGU A:500;
B:500;
Valid;
Valid;
none;
none;
submit data
378.272 C13 H19 N2 O9 P Cc1c(...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2ZYJ 1.67 Å EC: 2.6.1.39 CRYSTAL STRUCTURE OF LYSN, ALPHA-AMINOADIPATE AMINOTRANSFERA (COMPLEXED WITH N-(5'-PHOSPHOPYRIDOXYL)-L-GLUTAMATE), FROM T HERMOPHILUS HB27 THERMUS THERMOPHILUS ALPHA-AMINOADIPATE AMINOTRANSFERASE THERMUS THERMOPHILUS AMINOTRANSFERASE TRANSFERASE
Ref.: DUAL ROLES OF A CONSERVED PAIR, ARG23 AND SER20, IN RECOGNITION OF MULTIPLE SUBSTRATES IN ALPHA-AMINOAD AMINOTRANSFERASE FROM THERMUS THERMOPHILUS. BIOCHEM.BIOPHYS.RES.COMMUN. V. 388 21 2009
Members (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 3CBF - N5F C14 H21 N2 O9 P Cc1c(c(c(c....
2 2ZP7 - LEU C6 H13 N O2 CC(C)C[C@@....
3 2ZYJ - PGU C13 H19 N2 O9 P Cc1c(c(c(c....
4 2Z1Y - LEU PLP n/a n/a
70% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 3CBF - N5F C14 H21 N2 O9 P Cc1c(c(c(c....
2 2ZP7 - LEU C6 H13 N O2 CC(C)C[C@@....
3 2ZYJ - PGU C13 H19 N2 O9 P Cc1c(c(c(c....
4 2Z1Y - LEU PLP n/a n/a
50% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 3CBF - N5F C14 H21 N2 O9 P Cc1c(c(c(c....
2 2ZP7 - LEU C6 H13 N O2 CC(C)C[C@@....
3 2ZYJ - PGU C13 H19 N2 O9 P Cc1c(c(c(c....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: PGU; Similar ligands found: 64
No: Ligand ECFP6 Tc MDL keys Tc
1 PDG 1 1
2 PGU 1 1
3 QLP 0.865672 0.938462
4 N5F 0.84058 0.983871
5 PY5 0.820895 0.9375
6 7XF 0.797101 0.967742
7 LPI 0.785714 0.895522
8 PPD 0.779412 0.967213
9 PY6 0.774648 0.909091
10 PLS 0.764706 0.935484
11 ORX 0.763889 0.952381
12 C6P 0.753623 0.935484
13 PE1 0.753425 0.952381
14 PL4 0.733333 0.952381
15 76U 0.702703 0.952381
16 PDA 0.685714 0.888889
17 PDD 0.685714 0.888889
18 PP3 0.685714 0.888889
19 TLP 0.666667 0.888889
20 2BK 0.666667 0.888889
21 2BO 0.666667 0.888889
22 AQ3 0.658537 0.878788
23 ILP 0.653333 0.890625
24 EA5 0.649351 0.953125
25 PLG 0.619718 0.935484
26 IN5 0.619718 0.857143
27 KAM 0.609756 0.921875
28 IK2 0.608108 0.892308
29 PPE 0.589744 0.983871
30 CBA 0.589744 0.848485
31 PLA 0.584416 0.907692
32 PMG 0.582278 0.938462
33 P1T 0.573333 0.892308
34 5PA 0.558442 0.921875
35 33P 0.545455 0.84375
36 PSZ 0.53012 0.785714
37 PXP 0.529412 0.774194
38 HEY 0.518072 0.9375
39 3LM 0.511905 0.826087
40 PMH 0.5 0.688312
41 PMP 0.5 0.83871
42 PXG 0.494253 0.846154
43 RW2 0.494253 0.865672
44 7TS 0.493976 0.696203
45 GT1 0.492958 0.69697
46 DCS 0.488095 0.75
47 PL2 0.488095 0.823529
48 PL6 0.481928 0.825397
49 9YM 0.454545 0.820895
50 PL8 0.43956 0.819444
51 CAN PLP 0.433333 0.893939
52 1D0 0.431579 0.838235
53 7B9 0.430108 0.855072
54 PLR 0.428571 0.68254
55 PPG 0.423913 0.892308
56 PLP 2KZ 0.423529 0.815385
57 F0G 0.421687 0.75
58 KOU 0.416667 0.8125
59 0JO 0.409639 0.731343
60 Z98 0.409091 0.846154
61 RMT 0.404255 0.779412
62 PUS 0.402174 0.702703
63 FEV 0.4 0.705882
64 P0P 0.4 0.725806
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2ZYJ; Ligand: PGU; Similar sites found with APoc: 163
This union binding pocket(no: 1) in the query (biounit: 2zyj.bio1) has 29 residues
No: Leader PDB Ligand Sequence Similarity
1 1P72 THM 1.1976
2 6F5W KG1 1.35501
3 2ZBL BMA 1.51134
4 1DFO PLG 1.76322
5 6FYQ PLP 1.76322
6 6B9T 2HE 1.76322
7 1CL2 PPG 1.77215
8 3FRK TQP 1.87668
9 1PMO PLR 1.93133
10 5TPV TYD 1.96078
11 1JS3 PLP 142 2.01511
12 5E70 RCD 2.01511
13 5W19 9TD 2.267
14 4E3Q PMP 2.267
15 4ZAH T5K 2.267
16 5K8B PDG 2.267
17 5GVL PLG 2.267
18 5GVL GI8 2.267
19 2Z9V PXM 2.29592
20 4LNL PLG 2.4024
21 4LNL 2BO 2.4024
22 4LNL 2BK 2.4024
23 2B1Q TRE 2.45902
24 1FC4 AKB PLP 2.51889
25 4KTP BGC 2.51889
26 3MG9 GHP 3MY 3FG GHP GHP OMY 3FG 2.72109
27 5YKT PMP 2.77078
28 4IY7 KOU 2.77078
29 4IYO 0JO 2.77078
30 4IY7 0JO 2.77078
31 2WDA L42 2.77078
32 2GMM MAN MAN 2.77778
33 1Q8S MAN MMA 2.77778
34 2PHX MAN MAN 2.77778
35 1Q8Q MAN MMA 2.77778
36 5M3Z PLP 3.02267
37 5M3Z PY6 3.02267
38 1DJ9 KAM 3.125
39 1VAY AZA 3.13589
40 1V97 FAD 3.27456
41 5U23 TQP 3.40314
42 6CB2 OLC 3.41297
43 3VP6 HLD 3.52645
44 6CZY PMP 3.59116
45 1F6D UDP 3.7234
46 3LGS ADE 3.74532
47 3B8X G4M 3.84615
48 1S9A BEZ 3.89105
49 4TO8 FLC 4.10959
50 4XCP PLM 4.11765
51 4DXJ 0M9 4.14365
52 1E5F PLP 4.28212
53 4M5P 23W 4.28212
54 4KRI 1SH 4.28212
55 1DTL BEP 4.34783
56 3NUB UD0 4.45682
57 3QRC SCR 4.4586
58 4MRP GSH 4.53401
59 4K2M O1G 4.53401
60 6CD1 PLG 4.78589
61 6CD1 PLS 4.78589
62 5J32 IPM 4.78589
63 2FNU PMP UD1 5.06667
64 5XNA SHV 5.07246
65 4ZM4 PLP 5.28967
66 3BOF HCS 5.28967
67 4BA5 PXG 5.44662
68 2JK0 ASP 5.53846
69 5TXR PLP 5.54156
70 5A1S FLC 5.54156
71 4CNO 9PY 5.55556
72 5ENZ UDP 5.71429
73 3ZRR PXG 5.72917
74 6ECG PM9 5.79345
75 2TPL HPP 5.79345
76 3SLS 77D 5.92105
77 5A7V MAN 5.92783
78 1VJO PLP 6.10687
79 2WK9 PLG 6.16967
80 2WK9 PLP 6.16967
81 5X30 7XF 6.29723
82 5X30 4LM 6.29723
83 5X2Z 3LM 6.29723
84 4E1O PLP PVH 6.54912
85 3DR4 G4M 6.54912
86 3VNM SDD 6.82594
87 3BF1 PAU 6.82731
88 4O8A 2OP 7.30479
89 2BHW NEX 7.32759
90 3BWN PMP 7.41688
91 3BWN PMP PHE 7.41688
92 4IAW LIZ 7.44681
93 2FYF PLP 7.55667
94 3NB0 G6P 7.80856
95 3WGC PLG 7.91789
96 6EWR PMP 8.31234
97 1ELU PDA 8.46154
98 5HRA DAS 8.51064
99 4HVK PMP 8.56423
100 5V4R MGT 8.64198
101 1OXO IK2 8.81612
102 3NOJ PYR 8.82353
103 1TOI HCI 8.83838
104 4AZJ SEP PLP 8.88889
105 1WYV PLP AOA 9.06801
106 3KP6 SAL 9.27152
107 2HOX P1T 9.36768
108 2ZFZ ARG 10.1266
109 1AJS PLA 10.3275
110 2OGA PGU 10.3275
111 2UVO NAG 10.5263
112 3WLV AZA 10.5769
113 5W70 9YM 10.5793
114 2AY3 MPP 10.8312
115 2CST MAE 10.8312
116 3PDB PMP 11.0831
117 6DND PLP 11.0831
118 3PD6 PMP 11.0831
119 3PD6 KYN 11.0831
120 2PO3 T4K 11.0831
121 1YAA MAE 11.5869
122 5NXX 3Q7 11.9403
123 1XXA ARG 12.8205
124 5W71 PLP 12.8463
125 5W71 9YM 12.8463
126 2P7Q GG6 13.5338
127 5EW0 3C7 13.6752
128 1LC8 33P 14.8352
129 6C8T EQJ 15.4255
130 6C92 EQJ 15.4255
131 6C9B EGV 15.4255
132 6C92 EGV 15.4255
133 1LW4 PLP 15.8501
134 1LW4 TLP 15.8501
135 4RKC PMP 16.3728
136 1C7O PPG 16.6247
137 3CQ5 PMP 18.6398
138 1UU1 PMP HSA 22.6866
139 2R5E QLP 23.1738
140 2R5C C6P 23.1738
141 6C3C EJ1 23.9295
142 1MID LAP 24.1758
143 4M2K PLP 25.1889
144 2X5F PLP 25.6927
145 1M7Y PPG 26.7003
146 4EXO PYR 27.3973
147 5VEQ PMP 27.4559
148 4R5Z PMP 31.0627
149 4R5Z SIN 31.0627
150 3EI9 PL6 31.4815
151 3FVU IAC 31.4861
152 5IWQ PLP 31.738
153 1GEX PLP HSA 32.8652
154 1XI9 PLP 35.0126
155 4FL0 PLP 35.5164
156 1U08 PLP 35.7513
157 2X5D PLP 37.7834
158 1GCK ASP PLP 38.0353
159 1V2F HCI 41.5617
160 5T4J PLP ABU 44.0806
161 1GDE GLU PLP 45.5919
162 4JE5 PMP 47.8589
163 4JE5 PLP 47.8589
Pocket No.: 2; Query (leader) PDB : 2ZYJ; Ligand: PGU; Similar sites found with APoc: 24
This union binding pocket(no: 2) in the query (biounit: 2zyj.bio1) has 30 residues
No: Leader PDB Ligand Sequence Similarity
1 2CUN 3PG 2.51889
2 5Z7B VNL 2.52525
3 6F9G PUT 2.80374
4 5M3Z NLE 3.02267
5 5C9P FUC 3.14961
6 2UXR ICT 3.52645
7 4UOZ GLA 4.03023
8 5JIB OIA 4.1543
9 1IR3 ANP 4.24837
10 5CDH TLA 4.7619
11 1ZM1 BGC BGC BGC 4.97925
12 1Q8A HCS 5.28967
13 6CCU PRO HIS ARG VAL 5.37634
14 6I6X H6B 5.79345
15 2JKY 5GP 6.10329
16 3HCH RSM 6.16438
17 4Y9T PA1 6.35838
18 4Y24 TD2 7.79221
19 1ELU CSS 8.46154
20 4XDY HIO 9.76331
21 1N5S ADL 9.82143
22 5U5G 7VD 10.8475
23 3PDB OAA 11.0831
24 1M2Z BOG 28.5714
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