Receptor
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
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
HCI A:410;
Valid;
none;
Kd = 0.09 mM
150.174 C9 H10 O2 c1ccc...
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: HCI; Similar ligands found: 12
No: Ligand ECFP6 Tc MDL keys Tc
1 HCI 1 1
2 CLT 0.666667 0.875
3 5PV 0.611111 0.823529
4 HPP 0.542857 0.666667
5 S0W 0.527778 0.7
6 PPT 0.527778 0.875
7 KPV 0.526316 0.619048
8 PAC 0.5 0.8
9 3EB 0.44186 0.736842
10 PPY 0.432432 0.631579
11 HFA 0.4 0.65
12 HF2 0.4 0.65
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
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