Receptor
PDB id Resolution Class Description Source Keywords
2QBT 1.75 Å EC: 2.6.1.1 STRUCTURAL STUDIES REVEAL THE INACTIVATION OF E. COLI L-ASPA AMINOTRANSFERASE BY (S)-4,5-AMINO-DIHYDRO-2-THIOPHENECARBOX( SADTA) VIA TWO MECHANISMS (AT PH 8.0) ESCHERICHIA COLI MECHANISM-BASED INACTIVATOR PH DEPENDENCE ASPARTATE AMINOTRANSFERASE SADTA PLP TRANSFERASE
Ref.: INACTIVATION OF ESCHERICHIA COLI L-ASPARTATE AMINOTRANSFERASE BY (S)-4-AMINO-4,5-DIHYDRO-2-THIOPHENECARBOXYLIC ACID "A TALE OF TWO MECHANISMS". BIOCHEMISTRY V. 46 10517 2007
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
GOL A:801;
A:802;
A:803;
A:804;
A:805;
A:806;
A:807;
A:808;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
PMP A:700;
Valid;
none;
submit data
248.173 C8 H13 N2 O5 P Cc1c(...
PSZ A:600;
Valid;
none;
submit data
374.306 C13 H15 N2 O7 P S Cc1c(...
SO4 A:501;
A:502;
A:503;
Invalid;
Invalid;
Invalid;
none;
none;
none;
submit data
96.063 O4 S [O-]S...
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 9 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 - PLP TYR 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 8 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 - PLP TYR 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 - PLP TYR 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
Ligand no: 1; Ligand: PMP; Similar ligands found: 83
No: Ligand ECFP6 Tc MDL keys Tc
1 PMP 1 1
2 PXP 0.7 0.888889
3 GT1 0.673077 0.793103
4 PLG 0.57377 0.866667
5 IN5 0.57377 0.912281
6 P1T 0.571429 0.825397
7 PLR 0.557692 0.781818
8 2BK 0.553846 0.881356
9 2BO 0.553846 0.881356
10 TLP 0.553846 0.881356
11 PDD 0.546875 0.881356
12 PP3 0.546875 0.881356
13 PDA 0.546875 0.881356
14 ILP 0.544118 0.852459
15 IK2 0.538462 0.825397
16 33P 0.538462 0.896552
17 PMH 0.530303 0.742857
18 5PA 0.530303 0.825397
19 PLS 0.530303 0.866667
20 PLP 0.527273 0.767857
21 PPD 0.522388 0.866667
22 C6P 0.522388 0.866667
23 ORX 0.521127 0.854839
24 PXM 0.52 0.735849
25 PZP 0.517857 0.836364
26 PLA 0.514706 0.8125
27 PY5 0.514706 0.8125
28 PL2 0.514286 0.84127
29 QLP 0.514286 0.815385
30 PE1 0.513889 0.854839
31 PPG 0.513514 0.825397
32 P0P 0.508772 0.8
33 HEY 0.507042 0.8125
34 PDG 0.5 0.83871
35 CBA 0.5 0.83871
36 EA5 0.5 0.828125
37 3LM 0.5 0.787879
38 7XF 0.5 0.83871
39 7TS 0.5 0.702703
40 PGU 0.5 0.83871
41 9YM 0.493151 0.868852
42 DCS 0.492958 0.712329
43 PMG 0.492958 0.787879
44 LPI 0.492958 0.776119
45 LCS 0.492958 0.675676
46 76U 0.486111 0.825397
47 PY6 0.486111 0.787879
48 PL4 0.48 0.854839
49 PSZ 0.479452 0.8
50 N5F 0.479452 0.825397
51 0JO 0.462687 0.714286
52 4LM 0.462687 0.725806
53 AN7 0.461538 0.741379
54 PXG 0.460526 0.866667
55 RW2 0.460526 0.8
56 FOO 0.454545 0.75
57 PL8 0.454545 0.732394
58 NPL 0.45 0.898305
59 FEV 0.449275 0.714286
60 KAM 0.448718 0.825397
61 RMT 0.448718 0.765625
62 1D0 0.444444 0.8
63 2B1 0.443038 0.690141
64 7B9 0.443038 0.764706
65 P3D 0.442857 0.85
66 EVM 0.442857 0.786885
67 EPC 0.439394 0.789474
68 MP5 0.438596 0.728814
69 PLP CYS 0.43662 0.836066
70 EXT 0.432836 0.79661
71 AQ3 0.426829 0.8125
72 2B6 0.426829 0.662162
73 MPM 0.414286 0.75
74 F0G 0.414286 0.762712
75 PLP 2TL 0.410959 0.85
76 KOU 0.408451 0.8
77 PLP SEP 0.405405 0.85
78 PLP BH2 0.405405 0.85
79 SEP PLP 0.405405 0.85
80 HCP 0.402778 0.741935
81 LEU PLP 0.4 0.822581
82 Z98 0.4 0.777778
83 PFM 0.4 0.770492
Ligand no: 2; Ligand: PSZ; Similar ligands found: 58
No: Ligand ECFP6 Tc MDL keys Tc
1 PSZ 1 1
2 PXG 0.641975 0.892308
3 PLG 0.594595 0.808824
4 IK2 0.564103 0.774648
5 P1T 0.551282 0.774648
6 PDD 0.551282 0.820895
7 PDA 0.551282 0.820895
8 PP3 0.551282 0.820895
9 PPD 0.55 0.808824
10 RW2 0.546512 0.802817
11 PLA 0.54321 0.763889
12 PLS 0.5375 0.808824
13 5PA 0.5375 0.8
14 2BK 0.5375 0.820895
15 2BO 0.5375 0.820895
16 TLP 0.5375 0.820895
17 PMH 0.5375 0.773333
18 C6P 0.530864 0.835821
19 PDG 0.53012 0.785714
20 PGU 0.53012 0.785714
21 PY5 0.52439 0.763889
22 PMG 0.52381 0.743243
23 76U 0.517647 0.774648
24 IN5 0.512821 0.791045
25 7TS 0.511905 0.734177
26 ILP 0.511905 0.797101
27 CBA 0.511905 0.785714
28 7XF 0.511905 0.811594
29 EA5 0.511628 0.753425
30 N5F 0.511628 0.774648
31 QLP 0.505882 0.743243
32 LPI 0.505882 0.756757
33 HEY 0.5 0.763889
34 PY6 0.5 0.743243
35 3LM 0.494253 0.767123
36 ORX 0.494253 0.774648
37 GBC PLP 0.488889 0.848485
38 GAB PLP 0.488889 0.848485
39 PE1 0.488636 0.774648
40 PL2 0.488372 0.693333
41 DCS 0.488372 0.74359
42 33P 0.487805 0.779412
43 PXP 0.486111 0.738462
44 KAM 0.483516 0.774648
45 PMP 0.479452 0.8
46 AQ3 0.478723 0.84058
47 PL4 0.477778 0.774648
48 GT1 0.472973 0.666667
49 PL8 0.472527 0.717949
50 7B9 0.462366 0.746667
51 9YM 0.455556 0.736111
52 TZA PLP 0.428571 0.8
53 ACZ PLP 0.428571 0.8
54 1D0 0.418367 0.828571
55 PPG 0.410526 0.75
56 PLP 2KZ 0.409091 0.779412
57 RMT 0.40625 0.771429
58 0LD 0.40566 0.705882
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 74 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 74 residues
No: Leader PDB Ligand Sequence Similarity
APoc FAQ
Feedback