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: 61
No: Ligand ECFP6 Tc MDL keys Tc
1 PGU 1 1
2 PDG 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 PPD 0.779412 0.967213
8 PY6 0.774648 0.909091
9 PLS 0.764706 0.935484
10 ORX 0.763889 0.952381
11 C6P 0.753623 0.935484
12 PE1 0.753425 0.952381
13 PL4 0.733333 0.952381
14 76U 0.702703 0.952381
15 PDD 0.685714 0.888889
16 PP3 0.685714 0.888889
17 PDA 0.685714 0.888889
18 2BK 0.666667 0.888889
19 TLP 0.666667 0.888889
20 2BO 0.666667 0.888889
21 AQ3 0.658537 0.878788
22 ILP 0.653333 0.890625
23 EA5 0.649351 0.953125
24 IN5 0.619718 0.857143
25 PLG 0.619718 0.935484
26 KAM 0.609756 0.921875
27 IK2 0.608108 0.892308
28 PPE 0.589744 0.983871
29 CBA 0.589744 0.848485
30 PLA 0.584416 0.907692
31 PMG 0.582278 0.938462
32 P1T 0.573333 0.892308
33 5PA 0.558442 0.921875
34 33P 0.545455 0.84375
35 PSZ 0.53012 0.785714
36 PXP 0.529412 0.774194
37 HEY 0.518072 0.9375
38 3LM 0.511905 0.826087
39 PLP ALO 0.5 0.84375
40 PMP 0.5 0.83871
41 PMH 0.5 0.688312
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 PL2 0.488095 0.823529
47 DCS 0.488095 0.75
48 PL6 0.481928 0.825397
49 9YM 0.454545 0.820895
50 PL8 0.43956 0.819444
51 CAN PLP 0.438202 0.907692
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 KOU 0.416667 0.8125
58 0JO 0.409639 0.731343
59 Z98 0.409091 0.846154
60 PUS 0.402174 0.702703
61 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: 38
This union binding pocket(no: 1) in the query (biounit: 4ce5.bio1) has 27 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1ZOS MTM 0.01394 0.40338 1.73913
2 5KJW 53C 0.01222 0.4282 1.8018
3 4RL4 PPV 0.01397 0.42168 2.35849
4 5AHO TLA 0.009819 0.43172 2.4024
5 4IF4 BEF 0.002592 0.46021 2.40385
6 5IFK HPA 0.005655 0.45008 2.5641
7 5N53 8NB 0.03163 0.40447 2.5641
8 5M4Q PRO 0.02446 0.40617 2.7027
9 4JD0 1KH 0.03433 0.40376 2.7027
10 1I0B PEL 0.006659 0.40427 2.71084
11 2P69 PLP 0.009191 0.43233 2.94118
12 4XFR CIT 0.03168 0.40393 3.003
13 4ADC PLP 0.01553 0.40829 3.3033
14 1G2O IMH 0.008834 0.4126 3.35821
15 3LGS ADE 0.01363 0.42527 3.37079
16 3LGS SAH 0.01311 0.41189 3.37079
17 1NW4 IMH 0.004786 0.42896 3.62319
18 3EB9 FLC 0.01403 0.41045 4.13534
19 4YJK URA 0.004613 0.44764 4.36508
20 5F7J ADE 0.007667 0.43988 4.375
21 4UOX PLP 0.01436 0.40996 4.5045
22 5FJJ MAN 0.01296 0.40969 5.1051
23 2YGM GLA NAG GAL FUC 0.02247 0.40806 5.1051
24 3EUF BAU 0.008295 0.41762 5.18293
25 1VHW ADN 0.01334 0.41547 5.5336
26 5L2R MLA 0.04129 0.40255 6.00601
27 5MX4 HPA 0.002284 0.46991 6.00858
28 5EWK P34 0.008244 0.43495 7.5
29 4Q3F TLA 0.02447 0.41438 7.69231
30 4ZXA H8N 0.02689 0.40404 9.00901
31 5F7Y GLC GAL NAG GAL FUC A2G 0.0138 0.41081 10
32 5TVF CGQ 0.03127 0.40066 10.1538
33 4ZM4 PLP 0.0149 0.40551 11.4114
34 4QAR ADE 0.01646 0.40344 17.4129
35 3FGZ BEF 0.001995 0.47058 25
36 5K3W PLP 0.000000006054 0.69807 35.7827
37 1I2L DCS 0.0000003279 0.59517 38.29
38 3DAA PDD 0.00000000007797 0.74268 49.0975
Pocket No.: 2; Query (leader) PDB : 4CE5; Ligand: PDG; Similar sites found: 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 P-value (APoc) PS_Score (APoc) Sequence Similarity
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