Receptor
PDB id Resolution Class Description Source Keywords
1IVR 2.4 Å EC: 2.6.1.1 STRUCTURE OF ASPARTATE AMINOTRANSFERASE GALLUS GALLUS ASPARTATE AMINOTRANSFERASE ERYTHRO-BETA-HYDROXYASPARTATE CARBINOLAMINE AMINOTRANSFERASE
Ref.: ASPARTATE AMINOTRANSFERASE COMPLEXED WITH ERYTHRO-BETA-HYDROXYASPARTATE: CRYSTALLOGRAPHIC AND SPECTROSCOPIC IDENTIFICATION OF THE CARBINOLAMINE INTERMEDIATE. BIOCHEMISTRY V. 35 15260 1996
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CBA A:402;
Valid;
none;
submit data
396.244 C12 H17 N2 O11 P Cc1c(...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1OXO 2.3 Å EC: 2.6.1.1 ASPARTATE AMINOTRANSFERASE, H-ASP COMPLEX, OPEN CONFORMATION GALLUS GALLUS VITAMIN B6 HYDROXYLAMINE DERIVED INHIBITORS AMINOTRANSFERA
Ref.: CRYSTAL STRUCTURES AND SOLUTION STUDIES OF OXIME AD MITOCHONDRIAL ASPARTATE AMINOTRANSFERASE. EUR.J.BIOCHEM. V. 236 1025 1996
Members (10)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 10 families.
1 1MAP - KET C12 H16 N2 O9 P Cc1c(c(c(c....
2 1AKC - PPE C13 H20 N2 O9 P Cc1c(c(c(c....
3 1AMA - PLA C13 H19 N2 O9 P Cc1c(c(c(c....
4 1AKB - PPD C12 H17 N2 O9 P Cc1c(c(c(c....
5 1IVR - CBA C12 H17 N2 O11 P Cc1c(c(c(c....
6 1AKA - PLP C8 H10 N O6 P Cc1c(c(c(c....
7 1MAQ - PGU C13 H19 N2 O9 P Cc1c(c(c(c....
8 9AAT - PMP C8 H13 N2 O5 P Cc1c(c(c(c....
9 1OXP - IK2 C10 H15 N2 O8 P Cc1c(c(c(c....
10 1OXO - IK2 C10 H15 N2 O8 P Cc1c(c(c(c....
70% Homology Family (10)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 9 families.
1 1MAP - KET C12 H16 N2 O9 P Cc1c(c(c(c....
2 1AKC - PPE C13 H20 N2 O9 P Cc1c(c(c(c....
3 1AMA - PLA C13 H19 N2 O9 P Cc1c(c(c(c....
4 1AKB - PPD C12 H17 N2 O9 P Cc1c(c(c(c....
5 1IVR - CBA C12 H17 N2 O11 P Cc1c(c(c(c....
6 1AKA - PLP C8 H10 N O6 P Cc1c(c(c(c....
7 1MAQ - PGU C13 H19 N2 O9 P Cc1c(c(c(c....
8 9AAT - PMP C8 H13 N2 O5 P Cc1c(c(c(c....
9 1OXP - IK2 C10 H15 N2 O8 P Cc1c(c(c(c....
10 1OXO - IK2 C10 H15 N2 O8 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
Ligand no: 1; Ligand: CBA; Similar ligands found: 62
No: Ligand ECFP6 Tc MDL keys Tc
1 CBA 1 1
2 PDA 0.638889 0.888889
3 PDD 0.638889 0.888889
4 PP3 0.638889 0.888889
5 PLA 0.626667 0.823529
6 2BK 0.621622 0.919355
7 TLP 0.621622 0.919355
8 2BO 0.621622 0.919355
9 PMG 0.602564 0.8
10 PLS 0.6 0.904762
11 PLG 0.597222 0.875
12 PPD 0.592105 0.875
13 C6P 0.592105 0.875
14 7XF 0.589744 0.848485
15 PDG 0.589744 0.848485
16 PGU 0.589744 0.848485
17 PY5 0.584416 0.823529
18 QLP 0.582278 0.880597
19 P1T 0.573333 0.835821
20 ILP 0.56962 0.861538
21 33P 0.565789 0.815385
22 IK2 0.565789 0.835821
23 LPI 0.5625 0.788732
24 5PA 0.558442 0.835821
25 PY6 0.555556 0.8
26 IN5 0.554054 0.857143
27 EA5 0.548781 0.811594
28 N5F 0.548781 0.835821
29 ORX 0.548781 0.835821
30 PL4 0.547619 0.835821
31 PE1 0.542169 0.835821
32 76U 0.536585 0.808824
33 DN9 0.528736 0.884058
34 HEY 0.518072 0.823529
35 3LM 0.511905 0.8
36 PSZ 0.511905 0.785714
37 PXG 0.511628 0.846154
38 RW2 0.511628 0.785714
39 AQ3 0.511111 0.823529
40 PXP 0.507246 0.803279
41 KAM 0.5 0.808824
42 PMH 0.5 0.805556
43 PMP 0.5 0.83871
44 GT1 0.492958 0.723077
45 PL2 0.488095 0.722222
46 7TS 0.47619 0.810811
47 DCS 0.470588 0.821918
48 CKT 0.469136 0.830769
49 PL8 0.455556 0.794521
50 9YM 0.454545 0.820895
51 7B9 0.445652 0.753425
52 F0G 0.439024 0.75
53 PPG 0.423913 0.782609
54 PLP 2KZ 0.423529 0.815385
55 P0P 0.418919 0.754098
56 KOU 0.416667 0.8125
57 FEJ 0.409091 0.769231
58 PLR 0.408451 0.68254
59 AN7 0.407407 0.758065
60 RMT 0.404255 0.753623
61 CAN PLP 0.402174 0.760563
62 1D0 0.402062 0.811594
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1OXO; Ligand: IK2; Similar sites found with APoc: 2
This union binding pocket(no: 1) in the query (biounit: 1oxo.bio1) has 44 residues
No: Leader PDB Ligand Sequence Similarity
1 2X5F PLP 23.4414
2 2X5F PLP 23.4414
Pocket No.: 2; Query (leader) PDB : 1OXO; Ligand: IK2; Similar sites found with APoc: 2
This union binding pocket(no: 2) in the query (biounit: 1oxo.bio1) has 44 residues
No: Leader PDB Ligand Sequence Similarity
1 2X5F PLP 23.4414
2 2X5F PLP 23.4414
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