Receptor
PDB id Resolution Class Description Source Keywords
1AMA 2.3 Å EC: 2.6.1.1 DOMAIN CLOSURE IN MITOCHONDRIAL ASPARTATE AMINOTRANSFERASE GALLUS GALLUS TRANSFERASE(AMINOTRANSFERASE)
Ref.: DOMAIN CLOSURE IN MITOCHONDRIAL ASPARTATE AMINOTRAN J.MOL.BIOL. V. 227 197 1992
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
PLA A:411;
Valid;
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
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: PLA; Similar ligands found: 60
No: Ligand ECFP6 Tc MDL keys Tc
1 PLA 1 1
2 PMG 0.782609 0.969231
3 PLG 0.637681 0.90625
4 CBA 0.626667 0.823529
5 IK2 0.60274 0.865672
6 76U 0.589744 0.865672
7 P1T 0.589041 0.865672
8 PDA 0.589041 0.920635
9 PDD 0.589041 0.920635
10 PP3 0.589041 0.920635
11 PPD 0.586667 0.936508
12 PGU 0.584416 0.907692
13 PDG 0.584416 0.907692
14 TLP 0.573333 0.890625
15 5PA 0.573333 0.893939
16 PLS 0.573333 0.90625
17 2BO 0.573333 0.890625
18 2BK 0.573333 0.890625
19 C6P 0.565789 0.90625
20 N5F 0.5625 0.893939
21 EA5 0.5625 0.867647
22 DN9 0.559524 0.833333
23 PY5 0.558442 0.909091
24 IN5 0.547945 0.888889
25 ILP 0.544304 0.892308
26 7XF 0.544304 0.878788
27 PSZ 0.54321 0.763889
28 PXG 0.542169 0.820895
29 33P 0.539474 0.875
30 LPI 0.5375 0.897059
31 QLP 0.5375 0.855072
32 PY6 0.530864 0.910448
33 HEY 0.530864 0.852941
34 KAM 0.529412 0.893939
35 3LM 0.52439 0.828571
36 ORX 0.52439 0.865672
37 PL4 0.52381 0.865672
38 RW2 0.52381 0.814286
39 PXP 0.522388 0.75
40 PE1 0.518072 0.865672
41 PMP 0.514706 0.8125
42 PMH 0.512821 0.670886
43 GT1 0.507246 0.727273
44 AQ3 0.505618 0.852941
45 PL2 0.5 0.75
46 9YM 0.5 0.797101
47 DCS 0.5 0.730769
48 7TS 0.487805 0.679012
49 CKT 0.481013 0.833333
50 PL8 0.449438 0.773333
51 RMT 0.444444 0.757143
52 PLR 0.441176 0.714286
53 1D0 0.44086 0.814286
54 7B9 0.43956 0.805556
55 PLP 2KZ 0.433735 0.791045
56 PPG 0.433333 0.838235
57 PLP 0.402778 0.703125
58 GAB PLP 0.402174 0.779412
59 GBC PLP 0.402174 0.779412
60 AN7 0.4 0.707692
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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