Receptor
PDB id Resolution Class Description Source Keywords
3X44 1.9 Å EC: 2.6.99.3 CRYSTAL STRUCTURE OF O-UREIDO-L-SERINE-BOUND K43A MUTANT OF L-SERINE SYNTHASE STREPTOMYCES LAVENDULAE D-CYCLOSERINE TYPE II PLP ENZYME SYNTHASE TRANSFERASE
Ref.: THE STRUCTURAL AND MUTATIONAL ANALYSES OF O-UREIDO-SYNTHASE NECESSARY FOR D-CYCLOSERINE BIOSYNTHESIS FEBS J. 2015
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
PUS A:400;
B:401;
 Valid;
Valid;
 none;
none;
 submit data
392.259 C12 H17 N4 O9 P Cc1c(...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3X44 1.9 Å EC: 2.6.99.3 CRYSTAL STRUCTURE OF O-UREIDO-L-SERINE-BOUND K43A MUTANT OF L-SERINE SYNTHASE STREPTOMYCES LAVENDULAE D-CYCLOSERINE TYPE II PLP ENZYME SYNTHASE TRANSFERASE
Ref.: THE STRUCTURAL AND MUTATIONAL ANALYSES OF O-UREIDO-SYNTHASE NECESSARY FOR D-CYCLOSERINE BIOSYNTHESIS FEBS J. 2015
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 3X44 - PUS C12 H17 N4 O9 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 1 families.
1 3X44 - PUS C12 H17 N4 O9 P Cc1c(c(c(c....
50% Homology Family (20)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1Y7L Ki = 130 nM GLY ILE ASP ASP GLY MET ASN LEU ASN ILE n/a n/a
2 3IQG Kd = 24.9 uM MET ASN TRP ASN ILE n/a n/a
3 3IQH Kd = 25.8 uM MET ASN TYR ASP ILE n/a n/a
4 3IQI Kd = 38.7 uM MET ASN GLU ASN ILE n/a n/a
5 4LMB Kd = 186 uM CYS CYS n/a n/a
6 5I7A Kd = 0.32 uM 68Q C14 H10 Cl2 N2 O3 c1cc(cc(c1....
7 5I7R Kd = 1.7 uM 68W C20 H16 N2 O3 c1ccc(cc1)....
8 5I7O Kd = 3.4 uM S16 C14 H11 Cl N2 O3 c1cc(cc(c1....
9 5I6D Kd = 8 uM AU6 C15 H14 N2 O3 Cc1ccc(cc1....
10 5IW8 Kd = 2.2 uM 6EC C20 H16 N2 O4 c1ccc(cc1)....
11 3X44 - PUS C12 H17 N4 O9 P Cc1c(c(c(c....
12 2Q3D - PDA C11 H17 N2 O7 P Cc1c(c(c(c....
13 2Q3C Ki = 5 uM ASP PHE SER ILE n/a n/a
14 3ZEI ic50 = 0.103 uM AWH C20 H16 N2 O6 S CN1C(=O)/C....
15 4IL5 - ILE C6 H13 N O2 CC[C@H](C)....
16 4JBN - SER PRO SER ILE n/a n/a
17 4JBL Kd = 0.54 mM MET C5 H11 N O2 S CSCC[C@@H]....
18 3BM5 Kd = 1.1 mM CYS C3 H7 N O2 S C([C@@H](C....
19 1D6S Kd = 78 uM MET PLP n/a n/a
20 3VC3 - C6P C11 H17 N2 O7 P S Cc1c(c(c(c....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: PUS; Similar ligands found: 53
No: Ligand ECFP6 Tc MDL keys Tc
1 PUS 1 1
2 KOU 0.69863 0.791045
3 PL6 0.662338 0.776119
4 F0G 0.64 0.757576
5 PL5 0.634146 0.794118
6 EQJ 0.630952 0.8
7 5DK 0.630952 0.8
8 P70 0.614458 0.761194
9 FEJ 0.592593 0.75
10 EPC 0.586667 0.727273
11 Q0P 0.577778 0.757143
12 0JO 0.564103 0.73913
13 Z98 0.554217 0.823529
14 PLT 0.548387 0.732394
15 4LM 0.544304 0.724638
16 FEV 0.530864 0.714286
17 SER PLP 0.53012 0.746269
18 EVM 0.52439 0.779412
19 6DF 0.52381 0.691176
20 FOO 0.5 0.746269
21 MPM 0.5 0.720588
22 PFM 0.5 0.764706
23 EXT 0.5 0.735294
24 P3D 0.488095 0.732394
25 AN7 0.4875 0.712121
26 PLP PHE 0.483871 0.705882
27 PLP 0.479452 0.707692
28 PZP 0.472973 0.712121
29 PLP ALO 0.471264 0.731343
30 HCP 0.470588 0.690141
31 PLP 999 0.465909 0.757576
32 PLP PVH 0.463918 0.716216
33 P89 0.446809 0.649351
34 LUK 0.442105 0.859155
35 LUH 0.442105 0.859155
36 O1G 0.4375 0.722222
37 GLY PLP 0.430233 0.691176
38 3QP 0.425287 0.712121
39 KET 0.422222 0.779412
40 2BK 0.420455 0.708333
41 TLP 0.420455 0.708333
42 PLS 0.420455 0.746479
43 2BO 0.420455 0.708333
44 ILP 0.417582 0.666667
45 PLP ABU 0.417582 0.685714
46 PDD 0.413793 0.684932
47 PDA 0.413793 0.684932
48 PP3 0.413793 0.684932
49 QLP 0.413043 0.733333
50 PDG 0.402174 0.702703
51 PGU 0.402174 0.702703
52 PPD 0.4 0.722222
53 C6P 0.4 0.722222
Similar Ligands (3D)
Ligand no: 1; Ligand: PUS; Similar ligands found: 7
No: Ligand Similarity coefficient
1 PLP MET 0.9239
2 MET PLP 0.9235
3 P71 0.9139
4 P61 0.8902
5 PM9 0.8762
6 76U 0.8735
7 PE1 0.8663
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3X44; Ligand: PUS; Similar sites found with APoc: 2
This union binding pocket(no: 1) in the query (biounit: 3x44.bio1) has 27 residues
No: Leader PDB Ligand Sequence Similarity
1 5B3A 0JO 44.2771
2 5B3A 0JO 44.2771
Pocket No.: 2; Query (leader) PDB : 3X44; Ligand: PUS; 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: 3x44.bio1) has 27 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 3X44; Ligand: PUS; Similar sites found with APoc: 2
This union binding pocket(no: 3) in the query (biounit: 3x44.bio1) has 25 residues
No: Leader PDB Ligand Sequence Similarity
1 5B3A 0JO 44.2771
2 5B3A 0JO 44.2771
Pocket No.: 4; Query (leader) PDB : 3X44; Ligand: PUS; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 3x44.bio1) has 25 residues
No: Leader PDB Ligand Sequence Similarity
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