Receptor
PDB id Resolution Class Description Source Keywords
5IWQ 2 Å EC: 2.6.1.1 CRYSTAL STRUCTURE OF ASPARTATE AMINOTRANSFERASE (ASPAT) FROM CORYNEBACTERIUM GLUTAMICUM ATCC 13032 CORYNEBACTERIUM GLUTAMICUM (STRAIN ATCDSM 20300 / JCM 1318 / LMG 3730 / NCIMB 10025) AMINOTRANSFERASE TRANSFERASE
Ref.: STRUCTURAL INSIGHTS INTO A NOVEL CLASS OF ASPARTATE AMINOTRANSFERASE FROM CORYNEBACTERIUM GLUTAMICUM. PLOS ONE V. 11 58402 2016
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
GOL A:502;
A:506;
A:503;
B:505;
B:507;
B:504;
B:503;
B:506;
A:504;
A:505;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
PLP B:501;
A:501;
Valid;
Valid;
none;
none;
submit data
247.142 C8 H10 N O6 P Cc1c(...
FLC B:502;
Invalid;
none;
submit data
189.1 C6 H5 O7 C(C(=...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5IWQ 2 Å EC: 2.6.1.1 CRYSTAL STRUCTURE OF ASPARTATE AMINOTRANSFERASE (ASPAT) FROM CORYNEBACTERIUM GLUTAMICUM ATCC 13032 CORYNEBACTERIUM GLUTAMICUM (STRAIN ATCDSM 20300 / JCM 1318 / LMG 3730 / NCIMB 10025) AMINOTRANSFERASE TRANSFERASE
Ref.: STRUCTURAL INSIGHTS INTO A NOVEL CLASS OF ASPARTATE AMINOTRANSFERASE FROM CORYNEBACTERIUM GLUTAMICUM. PLOS ONE V. 11 58402 2016
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 9 families.
1 5IWQ - PLP C8 H10 N O6 P Cc1c(c(c(c....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 9 families.
1 5IWQ - PLP C8 H10 N O6 P Cc1c(c(c(c....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 5IWQ - PLP C8 H10 N O6 P Cc1c(c(c(c....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: PLP; Similar ligands found: 55
No: Ligand ECFP6 Tc MDL keys Tc
1 PLP 1 1
2 PZP 0.729167 0.843137
3 EXT 0.62069 0.8
4 AN7 0.603448 0.918367
5 EPC 0.603448 0.862745
6 FOO 0.59322 0.849057
7 PLR 0.58 0.895833
8 4LM 0.57377 0.818182
9 0JO 0.57377 0.803571
10 P3D 0.571429 0.704918
11 MPM 0.564516 0.814815
12 KOU 0.555556 0.836364
13 HCP 0.546875 0.77193
14 6DF 0.545455 0.811321
15 PXL 0.541667 0.659574
16 Z98 0.537313 0.75
17 PXP 0.537037 0.862745
18 PMP 0.527273 0.767857
19 P0P 0.527273 0.916667
20 PL6 0.522388 0.818182
21 GT1 0.517857 0.830189
22 PFM 0.514706 0.803571
23 LLP 0.5 0.737705
24 PL5 0.479452 0.775862
25 PUS 0.479452 0.707692
26 MPL 0.473684 0.836364
27 PLG 0.46875 0.75
28 IN5 0.46875 0.758621
29 P89 0.466667 0.714286
30 PLP PUT 0.463768 0.684211
31 5DK 0.460526 0.725806
32 O1G 0.454545 0.75
33 PLP ABU 0.450704 0.706897
34 PLT 0.439024 0.762712
35 X04 0.431034 0.851852
36 PP3 0.426471 0.762712
37 P1T 0.426471 0.714286
38 PDD 0.426471 0.762712
39 PDA 0.426471 0.762712
40 IK2 0.42029 0.714286
41 33P 0.42029 0.745763
42 2BO 0.414286 0.793103
43 PLS 0.414286 0.779661
44 PMH 0.414286 0.619718
45 5PA 0.414286 0.714286
46 TLP 0.414286 0.793103
47 2BK 0.414286 0.793103
48 C6P 0.408451 0.75
49 PPD 0.408451 0.75
50 QLP 0.405405 0.681818
51 MP5 0.403509 0.666667
52 PY5 0.402778 0.703125
53 PLA 0.402778 0.703125
54 HEY 0.4 0.703125
55 PLP PHE 0.4 0.732143
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5IWQ; Ligand: PLP; Similar sites found: 74
This union binding pocket(no: 1) in the query (biounit: 5iwq.bio1) has 17 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2FNU PMP UD1 0.006144 0.44065 1.33333
2 3B1E P1T 0.00006562 0.50249 1.53061
3 2HOX P1T 0.0000002254 0.62629 1.63934
4 3DR4 G4M 0.01751 0.41965 1.79028
5 2PO3 T4K 0.003008 0.45392 1.88679
6 1MDZ PLP 0.004973 0.44059 2.03562
7 1MDZ DCS 0.005262 0.44059 2.03562
8 4AFK FLC 0.01197 0.41109 2.07373
9 3E2Y PMP 0.00001061 0.53577 2.19512
10 5K8B PDG 0.005647 0.4249 2.23325
11 1ELU PDA 0.002548 0.43576 2.30769
12 1ELU CSS 0.004359 0.42853 2.30769
13 1DJ9 KAM 0.00382 0.42331 2.34375
14 1XI9 PLP 0.00000662 0.5312 2.46305
15 4R5Z PMP 0.0000004628 0.51949 2.53456
16 4R5Z SIN 0.000000742 0.47111 2.53456
17 2R4J 13P 0.03897 0.41213 2.53456
18 2R4J FAD 0.03897 0.41213 2.53456
19 3BWN PMP PHE 0.0000007941 0.6063 2.55754
20 3BWN PMP 0.0000004024 0.60083 2.55754
21 2OGA PGU 0.003576 0.43263 3.00752
22 4WXG 2BO 0.01046 0.41365 3.03738
23 4ZM4 PLP 0.004318 0.4186 3.22581
24 2WK9 PLG 0.004166 0.44441 3.3419
25 2WK9 PLP 0.004851 0.43856 3.3419
26 1LW4 TLP 0.0005886 0.46569 3.45821
27 1LW4 PLP 0.0004998 0.46435 3.45821
28 1FC4 AKB PLP 0.00192 0.40433 3.49127
29 5W70 9YM 0.0005414 0.46956 3.68664
30 4IY7 KOU 0.0007487 0.4629 3.77834
31 4IY7 0JO 0.001013 0.45669 3.77834
32 4IYO 0JO 0.001064 0.45569 3.77834
33 5EW0 3C7 0.005991 0.42369 3.84615
34 3WGC PLG 0.0004535 0.46631 4.10557
35 1U08 PLP 0.000004081 0.54708 4.14508
36 3VP6 HLD 0.01487 0.40778 4.14747
37 4E1O PLP PVH 0.01517 0.4043 4.14747
38 3FRK TQP 0.005293 0.43799 4.55764
39 1C7O PPG 0.0001523 0.4956 4.7619
40 5GVL GI8 0.04377 0.40013 4.83871
41 5GVL PLG 0.04377 0.40013 4.83871
42 1DFO PLG 0.007702 0.41498 5.03597
43 1LC8 33P 0.0189 0.43156 5.49451
44 5W71 9YM 0.002654 0.46337 5.76037
45 5W71 PLP 0.0006446 0.46158 5.76037
46 2X5F PLP 0.0000004933 0.5875 6.04651
47 5LLT DND 0.03215 0.40222 6.10329
48 5X30 7XF 0.0004837 0.4697 6.28141
49 5X2Z 3LM 0.001035 0.46544 6.28141
50 5X30 4LM 0.003904 0.425 6.28141
51 1WYV PLP AOA 0.003701 0.42609 6.621
52 2B6N ALA PRO THR 0.013 0.40898 6.83453
53 5U23 TQP 0.006126 0.43484 7.06806
54 5ODQ FAD 0.04918 0.40005 7.56014
55 3EI9 PL6 0.000001309 0.49466 8.10185
56 4FL0 PLP 0.000001821 0.57081 8.75576
57 5DJ3 5DK 0.0001004 0.5018 9.04255
58 2R5E QLP 0.00003877 0.52368 10.3687
59 2R5C C6P 0.00003208 0.52757 10.4895
60 1GEX PLP HSA 0.01295 0.43887 10.9551
61 1UU1 PMP HSA 0.0000001748 0.63754 11.0448
62 4JE5 PLP 0.0000005739 0.58425 11.0599
63 4JE5 PMP 0.0000006479 0.58207 11.0599
64 3CQ5 PMP 0.000000831 0.55962 11.9241
65 3NUB UD0 0.005276 0.43806 12.8134
66 4RKC PMP 0.000001603 0.57683 13.5945
67 2X5D PLP 0.000002152 0.52194 15.2913
68 2JFZ DGL 0.006893 0.45547 15.6863
69 1GDE GLU PLP 0.000004499 0.56518 25.4499
70 2ZC0 PMP 0.0000002092 0.62459 28.0098
71 2R2N PMP 0.000000009535 0.67524 28.4706
72 2R2N KYN 0.00000004314 0.47961 28.4706
73 5T4J PLP ABU 0.005377 0.44245 28.7671
74 2ZYJ PGU 0.0000006703 0.62224 31.738
Pocket No.: 2; Query (leader) PDB : 5IWQ; Ligand: PLP; 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: 5iwq.bio1) has 16 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Feedback