Receptor
PDB id Resolution Class Description Source Keywords
3LQS 1.9 Å EC: 2.6.1.21 COMPLEX STRUCTURE OF D-AMINO ACID AMINOTRANSFERASE AND 4-AMI DIHYDRO-THIOPHENECARBOXYLIC ACID (ADTA) BACILLUS SP. PLP AMINOTRANSFERASE MECHANISM-BASED INHIBITOR STEREO-SPECR-ADTA AMINOTRANSFERASE PYRIDOXAL PHOSPHATE TRANSFERASE
Ref.: CHIRAL DISCRIMINATION AMONG AMINOTRANSFERASES: INAC BY 4-AMINO-4,5-DIHYDROTHIOPHENECARBOXYLIC ACID. BIOCHEMISTRY V. 49 3138 2010
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ACY B:424;
 Invalid;
 none;
 submit data
60.052 C2 H4 O2 CC(=O...
PSZ A:595;
B:585;
 Valid;
Valid;
 none;
none;
 submit data
374.306 C13 H15 N2 O7 P S Cc1c(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3DAA 1.9 Å EC: 2.6.1.21 CRYSTALLOGRAPHIC STRUCTURE OF D-AMINO ACID AMINOTRANSFERASE INACTIVATED BY PYRIDOXYL-D-ALANINE BACILLUS SP. AMINOTRANSFERASE PYRIDOXAL PHOSPHATE TRANSAMINASE
Ref.: CRYSTALLOGRAPHIC STUDY OF STEPS ALONG THE REACTION OF D-AMINO ACID AMINOTRANSFERASE. BIOCHEMISTRY V. 37 4958 1998
Members (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 3LQS - PSZ C13 H15 N2 O7 P S Cc1c(c(c(c....
2 1DAA - PLP C8 H10 N O6 P Cc1c(c(c(c....
3 3DAA - PDD C11 H17 N2 O7 P Cc1c(c(c(c....
4 1A0G - PMP C8 H13 N2 O5 P Cc1c(c(c(c....
5 2DAA - DCS C11 H16 N3 O7 P Cc1c(c(c(c....
70% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 3LQS - PSZ C13 H15 N2 O7 P S Cc1c(c(c(c....
2 1DAA - PLP C8 H10 N O6 P Cc1c(c(c(c....
3 3DAA - PDD C11 H17 N2 O7 P Cc1c(c(c(c....
4 1A0G - PMP C8 H13 N2 O5 P Cc1c(c(c(c....
5 2DAA - DCS C11 H16 N3 O7 P Cc1c(c(c(c....
50% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 3LQS - PSZ C13 H15 N2 O7 P S Cc1c(c(c(c....
2 1DAA - PLP C8 H10 N O6 P Cc1c(c(c(c....
3 3DAA - PDD C11 H17 N2 O7 P Cc1c(c(c(c....
4 1A0G - PMP C8 H13 N2 O5 P Cc1c(c(c(c....
5 2DAA - DCS C11 H16 N3 O7 P Cc1c(c(c(c....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: PSZ; Similar ligands found: 59
No: Ligand ECFP6 Tc MDL keys Tc
1 PSZ 1 1
2 PXG 0.641975 0.892308
3 PLG 0.594595 0.808824
4 IK2 0.564103 0.774648
5 PP3 0.551282 0.820895
6 PDD 0.551282 0.820895
7 P1T 0.551282 0.774648
8 PDA 0.551282 0.820895
9 PPD 0.55 0.808824
10 RW2 0.546512 0.802817
11 PLA 0.54321 0.763889
12 TLP 0.5375 0.820895
13 PLS 0.5375 0.808824
14 5PA 0.5375 0.8
15 PMH 0.5375 0.773333
16 2BO 0.5375 0.820895
17 2BK 0.5375 0.820895
18 C6P 0.530864 0.835821
19 PDG 0.53012 0.785714
20 PGU 0.53012 0.785714
21 PY5 0.52439 0.763889
22 PMG 0.52381 0.743243
23 76U 0.517647 0.774648
24 IN5 0.512821 0.791045
25 CBA 0.511905 0.785714
26 7TS 0.511905 0.734177
27 7XF 0.511905 0.811594
28 ILP 0.511905 0.797101
29 EA5 0.511628 0.753425
30 N5F 0.511628 0.774648
31 QLP 0.505882 0.743243
32 LPI 0.505882 0.756757
33 HEY 0.5 0.763889
34 PY6 0.5 0.743243
35 DN9 0.494505 0.705128
36 ORX 0.494253 0.774648
37 3LM 0.494253 0.767123
38 GAB PLP 0.488889 0.848485
39 PE1 0.488636 0.774648
40 PL2 0.488372 0.693333
41 DCS 0.488372 0.74359
42 33P 0.487805 0.779412
43 PXP 0.486111 0.738462
44 KAM 0.483516 0.774648
45 PMP 0.479452 0.8
46 AQ3 0.478723 0.84058
47 0PR 0.477778 0.823529
48 PL4 0.477778 0.774648
49 GT1 0.472973 0.666667
50 PL8 0.472527 0.717949
51 CKT 0.46988 0.820895
52 7B9 0.462366 0.746667
53 9YM 0.455556 0.736111
54 ACZ PLP 0.428571 0.8
55 1D0 0.418367 0.828571
56 PPG 0.410526 0.75
57 PLP 2KZ 0.409091 0.779412
58 RMT 0.40625 0.771429
59 0LD 0.40566 0.705882
Similar Ligands (3D)
Ligand no: 1; Ligand: PSZ; Similar ligands found: 13
No: Ligand Similarity coefficient
1 P3D 0.9105
2 PLI 0.8924
3 0JO 0.8924
4 F0G 0.8923
5 PFM 0.8891
6 PLP PUT 0.8869
7 6DF 0.8864
8 EBR 0.8788
9 PLP AOA 0.8745
10 LCS 0.8724
11 4LM 0.8709
12 CAN PLP 0.8658
13 KOU 0.8657
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3DAA; Ligand: PDD; Similar sites found with APoc: 11
This union binding pocket(no: 1) in the query (biounit: 3daa.bio1) has 23 residues
No: Leader PDB Ligand Sequence Similarity
1 3UZO PLP 17.3285
2 3UZO PLP 17.3285
3 5U3F 7TS 21.2996
4 5U3F 7TS 21.2996
5 5K3W PLP 35.7401
6 5K3W PLP 35.7401
7 6XU3 PLP 45.8484
8 6XU3 PLP 45.8484
9 6XU3 PLG 45.8484
10 6XU3 PLG 45.8484
11 4UUG PXG 49.0975
Pocket No.: 2; Query (leader) PDB : 3DAA; Ligand: PDD; Similar sites found with APoc: 10
This union binding pocket(no: 2) in the query (biounit: 3daa.bio1) has 23 residues
No: Leader PDB Ligand Sequence Similarity
1 3UZO PLP 17.3285
2 3UZO PLP 17.3285
3 5U3F 7TS 21.2996
4 5K3W PLP 35.7401
5 5K3W PLP 35.7401
6 6XU3 PLP 45.8484
7 6XU3 PLP 45.8484
8 6XU3 PLG 45.8484
9 6XU3 PLG 45.8484
10 4UUG PXG 49.0975
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