Receptor
PDB id Resolution Class Description Source Keywords
1CQ7 2.4 Å EC: 2.6.1.1 ASPARTATE AMINOTRANSFERASE (E.C. 2.6.1.1) COMPLEXED WITH C5- 5P-PHOSPHATE ESCHERICHIA COLI ENZYME-SUBSTRATE COMPLEX TRANSFERASE
Ref.: FREE ENERGY REQUIREMENT FOR DOMAIN MOVEMENT OF AN E J.BIOL.CHEM. V. 275 18939 2000
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
PY5 A:413;
 Valid;
 none;
 submit data
348.289 C13 H21 N2 O7 P CCC[C...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1TOI 1.9 Å EC: 2.6.1.1 HYDROCINNAMIC ACID-BOUND STRUCTURE OF HEXAMUTANT + A293D MUT COLI ASPARTATE AMINOTRANSFERASE ESCHERICHIA COLI ASPARTATE AMINOTRANSFERASE HEXAMUTANT TRANSFERASE
Ref.: NARROWING SUBSTRATE SPECIFICITY IN A DIRECTLY EVOLV ENZYME: THE A293D MUTANT OF ASPARTATE AMINOTRANSFER BIOCHEMISTRY V. 43 12780 2004
Members (47)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 12 families.
1 1X2A - PDG C13 H19 N2 O9 P Cc1c(c(c(c....
2 1CZE Kd = 2.4 mM SIN C4 H6 O4 C(CC(=O)O)....
3 1AHX Kd = 120 uM HCI C9 H10 O2 c1ccc(cc1)....
4 3PAA - PMP C8 H13 N2 O5 P Cc1c(c(c(c....
5 3QPG - 3QP C13 H16 N O9 P Cc1ccc(c(c....
6 1QIT - MAE C4 H4 O4 C(=C/C(=O)....
7 2QBT - PMP C8 H13 N2 O5 P Cc1c(c(c(c....
8 1TOI Kd = 0.09 mM HCI C9 H10 O2 c1ccc(cc1)....
9 1ASC - NPL C9 H16 N2 O5 P Cc1c(c(c(c....
10 1ASA - MAE C4 H4 O4 C(=C/C(=O)....
11 1ARH - PPD C12 H17 N2 O9 P Cc1c(c(c(c....
12 1CZC Kd = 1.5 mM GUA C5 H8 O4 C(CC(=O)O)....
13 1X29 - PMG C14 H21 N2 O9 P Cc1c(c(c(c....
14 1QIS - MAE C4 H4 O4 C(=C/C(=O)....
15 1AMQ - PMP C8 H13 N2 O5 P Cc1c(c(c(c....
16 4A00 - PP3 C11 H17 N2 O7 P Cc1c(c(c(c....
17 1IX7 - MAE C4 H4 O4 C(=C/C(=O)....
18 1AMR - PMP C8 H13 N2 O5 P Cc1c(c(c(c....
19 1TOK Kd = 3.4 mM MAE C4 H4 O4 C(=C/C(=O)....
20 1ASM - MAE C4 H4 O4 C(=C/C(=O)....
21 5VWQ - PMP C8 H13 N2 O5 P Cc1c(c(c(c....
22 1AHG - TYR PLP n/a n/a
23 5VWR - PL6 C13 H17 N2 O9 P Cc1c(c(c(c....
24 1AHF - IOP C11 H11 N O2 c1ccc2c(c1....
25 2QB2 - PMP C8 H13 N2 O5 P Cc1c(c(c(c....
26 3ZZK - PMP C8 H13 N2 O5 P Cc1c(c(c(c....
27 3PA9 - PMP C8 H13 N2 O5 P Cc1c(c(c(c....
28 1B4X - MAE C4 H4 O4 C(=C/C(=O)....
29 1X28 - PGU C13 H19 N2 O9 P Cc1c(c(c(c....
30 1YOO - IVA C5 H10 O2 CC(C)CC(=O....
31 1TOJ Kd = 0.41 mM HCI C9 H10 O2 c1ccc(cc1)....
32 1SPA - NPL C9 H16 N2 O5 P Cc1c(c(c(c....
33 2Q7W - PMP C8 H13 N2 O5 P Cc1c(c(c(c....
34 1TOG Kd = 0.6 mM HCI C9 H10 O2 c1ccc(cc1)....
35 4DBC - 3QP C13 H16 N O9 P Cc1ccc(c(c....
36 1AIA - PMP C8 H13 N2 O5 P Cc1c(c(c(c....
37 1ART - PLP 0A0 n/a n/a
38 1CQ7 - PY5 C13 H21 N2 O7 P CCC[C@@H](....
39 1ASD - MAE C4 H4 O4 C(=C/C(=O)....
40 1C9C - PP3 C11 H17 N2 O7 P Cc1c(c(c(c....
41 1CQ8 - PY6 C14 H23 N2 O7 P CCCC[C@@H]....
42 2QA3 - PMP C8 H13 N2 O5 P Cc1c(c(c(c....
43 1QIR - MAE C4 H4 O4 C(=C/C(=O)....
44 1ARG - PPD C12 H17 N2 O9 P Cc1c(c(c(c....
45 1AIC - PMP C8 H13 N2 O5 P Cc1c(c(c(c....
46 1AHY Kd = 440 uM MAE C4 H4 O4 C(=C/C(=O)....
47 2QB3 - PMP C8 H13 N2 O5 P Cc1c(c(c(c....
70% Homology Family (47)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 10 families.
1 1X2A - PDG C13 H19 N2 O9 P Cc1c(c(c(c....
2 1CZE Kd = 2.4 mM SIN C4 H6 O4 C(CC(=O)O)....
3 1AHX Kd = 120 uM HCI C9 H10 O2 c1ccc(cc1)....
4 3PAA - PMP C8 H13 N2 O5 P Cc1c(c(c(c....
5 3QPG - 3QP C13 H16 N O9 P Cc1ccc(c(c....
6 1QIT - MAE C4 H4 O4 C(=C/C(=O)....
7 2QBT - PMP C8 H13 N2 O5 P Cc1c(c(c(c....
8 1TOI Kd = 0.09 mM HCI C9 H10 O2 c1ccc(cc1)....
9 1ASC - NPL C9 H16 N2 O5 P Cc1c(c(c(c....
10 1ASA - MAE C4 H4 O4 C(=C/C(=O)....
11 1ARH - PPD C12 H17 N2 O9 P Cc1c(c(c(c....
12 1CZC Kd = 1.5 mM GUA C5 H8 O4 C(CC(=O)O)....
13 1X29 - PMG C14 H21 N2 O9 P Cc1c(c(c(c....
14 1QIS - MAE C4 H4 O4 C(=C/C(=O)....
15 1AMQ - PMP C8 H13 N2 O5 P Cc1c(c(c(c....
16 4A00 - PP3 C11 H17 N2 O7 P Cc1c(c(c(c....
17 1IX7 - MAE C4 H4 O4 C(=C/C(=O)....
18 1AMR - PMP C8 H13 N2 O5 P Cc1c(c(c(c....
19 1TOK Kd = 3.4 mM MAE C4 H4 O4 C(=C/C(=O)....
20 1ASM - MAE C4 H4 O4 C(=C/C(=O)....
21 5VWQ - PMP C8 H13 N2 O5 P Cc1c(c(c(c....
22 1AHG - TYR PLP n/a n/a
23 5VWR - PL6 C13 H17 N2 O9 P Cc1c(c(c(c....
24 1AHF - IOP C11 H11 N O2 c1ccc2c(c1....
25 2QB2 - PMP C8 H13 N2 O5 P Cc1c(c(c(c....
26 3ZZK - PMP C8 H13 N2 O5 P Cc1c(c(c(c....
27 3PA9 - PMP C8 H13 N2 O5 P Cc1c(c(c(c....
28 1B4X - MAE C4 H4 O4 C(=C/C(=O)....
29 1X28 - PGU C13 H19 N2 O9 P Cc1c(c(c(c....
30 1YOO - IVA C5 H10 O2 CC(C)CC(=O....
31 1TOJ Kd = 0.41 mM HCI C9 H10 O2 c1ccc(cc1)....
32 1SPA - NPL C9 H16 N2 O5 P Cc1c(c(c(c....
33 2Q7W - PMP C8 H13 N2 O5 P Cc1c(c(c(c....
34 1TOG Kd = 0.6 mM HCI C9 H10 O2 c1ccc(cc1)....
35 4DBC - 3QP C13 H16 N O9 P Cc1ccc(c(c....
36 1AIA - PMP C8 H13 N2 O5 P Cc1c(c(c(c....
37 1ART - PLP 0A0 n/a n/a
38 1CQ7 - PY5 C13 H21 N2 O7 P CCC[C@@H](....
39 1ASD - MAE C4 H4 O4 C(=C/C(=O)....
40 1C9C - PP3 C11 H17 N2 O7 P Cc1c(c(c(c....
41 1CQ8 - PY6 C14 H23 N2 O7 P CCCC[C@@H]....
42 2QA3 - PMP C8 H13 N2 O5 P Cc1c(c(c(c....
43 1QIR - MAE C4 H4 O4 C(=C/C(=O)....
44 1ARG - PPD C12 H17 N2 O9 P Cc1c(c(c(c....
45 1AIC - PMP C8 H13 N2 O5 P Cc1c(c(c(c....
46 1AHY Kd = 440 uM MAE C4 H4 O4 C(=C/C(=O)....
47 2QB3 - PMP C8 H13 N2 O5 P Cc1c(c(c(c....
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: PY5; Similar ligands found: 74
No: Ligand ECFP6 Tc MDL keys Tc
1 PY5 1 1
2 PY6 0.850746 0.969231
3 PDG 0.820895 0.9375
4 PGU 0.820895 0.9375
5 7XF 0.820895 0.9375
6 LPI 0.808824 0.925373
7 QLP 0.808824 0.882353
8 PLS 0.787879 0.90625
9 N5F 0.785714 0.923077
10 ORX 0.785714 0.923077
11 PPD 0.776119 0.90625
12 C6P 0.776119 0.90625
13 PE1 0.774648 0.923077
14 PL4 0.753425 0.923077
15 PP3 0.705882 0.890625
16 PDA 0.705882 0.890625
17 PDD 0.705882 0.890625
18 ILP 0.694444 0.952381
19 TLP 0.685714 0.890625
20 2BK 0.685714 0.890625
21 2BO 0.685714 0.890625
22 0PR 0.684211 0.892308
23 IN5 0.637681 0.859375
24 AQ3 0.634146 0.852941
25 76U 0.631579 0.893939
26 PLG 0.614286 0.876923
27 P1T 0.589041 0.865672
28 KAM 0.585366 0.893939
29 CBA 0.584416 0.823529
30 EA5 0.582278 0.895522
31 IK2 0.581081 0.838235
32 5PA 0.573333 0.893939
33 33P 0.56 0.846154
34 PLA 0.558442 0.909091
35 PMG 0.5375 0.939394
36 HEY 0.530864 0.880597
37 PSZ 0.52439 0.763889
38 3LM 0.52439 0.855072
39 PXP 0.522388 0.75
40 PMP 0.514706 0.8125
41 PMH 0.512821 0.670886
42 GT1 0.507246 0.727273
43 RW2 0.505882 0.84058
44 PXG 0.505882 0.820895
45 DCS 0.5 0.730769
46 PL2 0.5 0.8
47 CKT 0.5 0.833333
48 DN9 0.488636 0.833333
49 7TS 0.487805 0.679012
50 PPE 0.46988 0.923077
51 9YM 0.465116 0.797101
52 PL8 0.449438 0.773333
53 CAN PLP 0.443182 0.84058
54 PLR 0.441176 0.6875
55 7B9 0.43956 0.805556
56 PLP 2KZ 0.433735 0.791045
57 F0G 0.432099 0.753846
58 RMT 0.428571 0.757143
59 KOU 0.426829 0.787879
60 FEV 0.426829 0.735294
61 1D0 0.425532 0.814286
62 PL6 0.423529 0.772727
63 4LM 0.419753 0.720588
64 0JO 0.419753 0.710145
65 Z98 0.418605 0.820895
66 PPG 0.417582 0.838235
67 LCS 0.413793 0.675
68 OJQ 0.411765 0.654321
69 P0P 0.410959 0.703125
70 ACZ PLP 0.40625 0.811594
71 EVM 0.404762 0.776119
72 PLP 0.402778 0.703125
73 FEJ 0.402299 0.746269
74 AN7 0.4 0.707692
Similar Ligands (3D)
Ligand no: 1; Ligand: PY5; Similar ligands found: 24
No: Ligand Similarity coefficient
1 KET 0.9287
2 3QP 0.9272
3 PLP CYS 0.9138
4 ASP PLP 0.9133
5 PLI 0.9052
6 PLP 0A0 0.9050
7 SER PLP 0.8964
8 HCP 0.8962
9 PLP 2ML 0.8944
10 PLP ALO 0.8939
11 SEP PLP 0.8935
12 LEU PLP 0.8865
13 PLP SER 0.8848
14 PM9 0.8847
15 PLP 2TL 0.8821
16 PLP GLY 0.8812
17 EPC 0.8791
18 GLY PLP 0.8770
19 L7N 0.8742
20 PLP AOA 0.8714
21 MET PLP 0.8711
22 FOO 0.8707
23 PLP MET 0.8664
24 MPM 0.8661
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1TOI; Ligand: HCI; 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: 1toi.bio1) has 75 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 1TOI; Ligand: HCI; 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: 1toi.bio1) has 75 residues
No: Leader PDB Ligand Sequence Similarity
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