Receptor
PDB id Resolution Class Description Source Keywords
4CE5 1.63 Å EC: 2.6.1.42 FIRST CRYSTAL STRUCTURE OF AN (R)-SELECTIVE OMEGA-TRANSAMINA FROM ASPERGILLUS TERREUS ASPERGILLUS TERREUS TRANSFERASE AMINOTRANSFERASE (R)-AMINE AMINOTRANSFERASE ENANTIOSELECTIVITY CHIRAL AMINES TRANSAMINATION.
Ref.: CRYSTAL STRUCTURE OF AN (R)-SELECTIVE OMEGA-TRANSAM FROM ASPERGILLUS TERREUS PLOS ONE V. 9 87350 2014
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CA B:1327;
Part of Protein;
none;
submit data
40.078 Ca [Ca+2...
CL B:1326;
A:1328;
A:1329;
B:1330;
A:1330;
B:1328;
A:1327;
B:1331;
B:1329;
A:1326;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
35.453 Cl [Cl-]
PDG B:1181;
A:1181;
Valid;
Valid;
none;
none;
submit data
378.272 C13 H19 N2 O9 P Cc1c(...
PLP A:1180;
B:1180;
Invalid;
Invalid;
none;
none;
submit data
247.142 C8 H10 N O6 P Cc1c(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4CE5 1.63 Å EC: 2.6.1.42 FIRST CRYSTAL STRUCTURE OF AN (R)-SELECTIVE OMEGA-TRANSAMINA FROM ASPERGILLUS TERREUS ASPERGILLUS TERREUS TRANSFERASE AMINOTRANSFERASE (R)-AMINE AMINOTRANSFERASE ENANTIOSELECTIVITY CHIRAL AMINES TRANSAMINATION.
Ref.: CRYSTAL STRUCTURE OF AN (R)-SELECTIVE OMEGA-TRANSAM FROM ASPERGILLUS TERREUS PLOS ONE V. 9 87350 2014
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 8 families.
1 4CE5 - PDG C13 H19 N2 O9 P Cc1c(c(c(c....
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 4CE5 - PDG C13 H19 N2 O9 P Cc1c(c(c(c....
2 4CMF - PXG C15 H17 N2 O7 P Cc1c(c(c(c....
3 4UUG - PXG C15 H17 N2 O7 P Cc1c(c(c(c....
50% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 4CE5 - PDG C13 H19 N2 O9 P Cc1c(c(c(c....
2 4CMF - PXG C15 H17 N2 O7 P Cc1c(c(c(c....
3 4UUG - PXG C15 H17 N2 O7 P Cc1c(c(c(c....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: PDG; Similar ligands found: 64
No: Ligand ECFP6 Tc MDL keys Tc
1 PDG 1 1
2 PGU 1 1
3 QLP 0.865672 0.938462
4 N5F 0.84058 0.983871
5 PY5 0.820895 0.9375
6 7XF 0.797101 0.967742
7 LPI 0.785714 0.895522
8 PPD 0.779412 0.967213
9 PY6 0.774648 0.909091
10 PLS 0.764706 0.935484
11 ORX 0.763889 0.952381
12 C6P 0.753623 0.935484
13 PE1 0.753425 0.952381
14 PL4 0.733333 0.952381
15 76U 0.702703 0.952381
16 PDA 0.685714 0.888889
17 PDD 0.685714 0.888889
18 PP3 0.685714 0.888889
19 TLP 0.666667 0.888889
20 2BK 0.666667 0.888889
21 2BO 0.666667 0.888889
22 AQ3 0.658537 0.878788
23 ILP 0.653333 0.890625
24 EA5 0.649351 0.953125
25 PLG 0.619718 0.935484
26 IN5 0.619718 0.857143
27 KAM 0.609756 0.921875
28 IK2 0.608108 0.892308
29 PPE 0.589744 0.983871
30 CBA 0.589744 0.848485
31 PLA 0.584416 0.907692
32 PMG 0.582278 0.938462
33 P1T 0.573333 0.892308
34 5PA 0.558442 0.921875
35 33P 0.545455 0.84375
36 PSZ 0.53012 0.785714
37 PXP 0.529412 0.774194
38 HEY 0.518072 0.9375
39 3LM 0.511905 0.826087
40 PMH 0.5 0.688312
41 PMP 0.5 0.83871
42 PXG 0.494253 0.846154
43 RW2 0.494253 0.865672
44 7TS 0.493976 0.696203
45 GT1 0.492958 0.69697
46 DCS 0.488095 0.75
47 PL2 0.488095 0.823529
48 PL6 0.481928 0.825397
49 9YM 0.454545 0.820895
50 PL8 0.43956 0.819444
51 CAN PLP 0.433333 0.893939
52 1D0 0.431579 0.838235
53 7B9 0.430108 0.855072
54 PLR 0.428571 0.68254
55 PPG 0.423913 0.892308
56 PLP 2KZ 0.423529 0.815385
57 F0G 0.421687 0.75
58 KOU 0.416667 0.8125
59 0JO 0.409639 0.731343
60 Z98 0.409091 0.846154
61 RMT 0.404255 0.779412
62 PUS 0.402174 0.702703
63 FEV 0.4 0.705882
64 P0P 0.4 0.725806
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4CE5; Ligand: PDG; 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: 4ce5.bio1) has 27 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 4CE5; Ligand: PDG; 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: 4ce5.bio1) has 26 residues
No: Leader PDB Ligand Sequence Similarity
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