Receptor
PDB id Resolution Class Description Source Keywords
1AKB 2.3 Å EC: 2.6.1.1 STRUCTURAL BASIS FOR THE CATALYTIC ACTIVITY OF ASPARTATE AMINOTRANSFERASE K258H LACKING ITS PYRIDOXAL-5'-PHOSPHATE-BL YSINE RESIDUE GALLUS GALLUS TRANSFERASE(AMINOTRANSFERASE)
Ref.: STRUCTURAL BASIS FOR THE CATALYTIC ACTIVITY OF ASPA AMINOTRANSFERASE K258H LACKING THE PYRIDOXAL 5'-PHOSPHATE-BINDING LYSINE RESIDUE. BIOCHEMISTRY V. 34 405 1995
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
PPD A:411;
 Valid;
 none;
 submit data
364.245 C12 H17 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 12 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 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....
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: PPD; Similar ligands found: 80
No: Ligand ECFP6 Tc MDL keys Tc
1 PPD 1 1
2 PLS 0.8 0.966667
3 C6P 0.787879 0.966667
4 PGU 0.779412 0.967213
5 PDG 0.779412 0.967213
6 PY5 0.776119 0.90625
7 7XF 0.753623 0.935484
8 N5F 0.746479 0.951613
9 QLP 0.742857 0.907692
10 LPI 0.742857 0.865672
11 PY6 0.732394 0.878788
12 ORX 0.722222 0.920635
13 PDD 0.716418 0.918033
14 PP3 0.716418 0.918033
15 PDA 0.716418 0.918033
16 PE1 0.712329 0.920635
17 2BK 0.695652 0.918033
18 2BO 0.695652 0.918033
19 TLP 0.695652 0.918033
20 0PR 0.693333 0.95082
21 PL4 0.693333 0.920635
22 AQ3 0.683544 0.90625
23 ILP 0.680556 0.888889
24 IN5 0.647059 0.885246
25 PLG 0.647059 0.966667
26 76U 0.64 0.920635
27 IK2 0.611111 0.920635
28 P1T 0.597222 0.920635
29 KAM 0.592593 0.890625
30 CBA 0.592105 0.875
31 EA5 0.589744 0.921875
32 PLA 0.586667 0.936508
33 5PA 0.581081 0.920635
34 33P 0.567568 0.870968
35 PMG 0.564103 0.907692
36 PSZ 0.55 0.808824
37 HEY 0.5375 0.90625
38 3LM 0.530864 0.823529
39 PXP 0.530303 0.8
40 RW2 0.53012 0.863636
41 PMP 0.522388 0.866667
42 PMH 0.519481 0.706667
43 GT1 0.514706 0.71875
44 PXG 0.511905 0.873016
45 DN9 0.511628 0.855072
46 CKT 0.506494 0.887097
47 PL2 0.506173 0.794118
48 DCS 0.506173 0.77027
49 7TS 0.493827 0.714286
50 9YM 0.470588 0.846154
51 1D0 0.461538 0.863636
52 PLP 2KZ 0.45679 0.84127
53 PL8 0.454545 0.816901
54 7B9 0.444444 0.852941
55 PPE 0.440476 0.951613
56 PPG 0.438202 0.890625
57 F0G 0.4375 0.774194
58 RMT 0.433333 0.80303
59 KOU 0.432099 0.83871
60 CAN PLP 0.431818 0.863636
61 PL6 0.428571 0.822581
62 PLR 0.426471 0.704918
63 0JO 0.425 0.753846
64 AN7 0.423077 0.754098
65 PLP SER 0.419753 0.84127
66 LCS 0.418605 0.710526
67 OJQ 0.416667 0.688312
68 P0P 0.416667 0.75
69 EVM 0.409639 0.825397
70 PLP 0.408451 0.75
71 4LM 0.407407 0.738462
72 Z98 0.406977 0.84375
73 FEJ 0.406977 0.765625
74 GAB PLP 0.406593 0.828125
75 PLP CYS 0.404762 0.903226
76 PZP 0.402778 0.754098
77 0LD 0.401961 0.627907
78 2B6 0.4 0.675325
79 PUS 0.4 0.722222
80 FOO 0.4 0.790323
Similar Ligands (3D)
Ligand no: 1; Ligand: PPD; Similar ligands found: 22
No: Ligand Similarity coefficient
1 KET 0.9827
2 3QP 0.9786
3 PLP 0A0 0.9570
4 ASP PLP 0.9414
5 PLP 2ML 0.9135
6 PLP ALO 0.9053
7 PM9 0.9033
8 SER PLP 0.9017
9 L7N 0.8973
10 SEP PLP 0.8952
11 HCP 0.8904
12 PLP 2TL 0.8835
13 PLP MET 0.8776
14 LEU PLP 0.8763
15 TYR PLP 0.8761
16 EPC 0.8752
17 MET PLP 0.8742
18 PLP PHE 0.8722
19 PLI 0.8722
20 6DF 0.8693
21 GLU PLP 0.8664
22 MPM 0.8640
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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