Receptor
PDB id Resolution Class Description Source Keywords
1D6S 2.3 Å EC: 4.2.99.8 CRYSTAL STRUCTURE OF THE K41A MUTANT OF O-ACETYLSERINE SULFH COMPLEXED IN EXTERNAL ALDIMINE LINKAGE WITH METHIONINE SALMONELLA TYPHIMURIUM CYSTEINE BIOSYNTHESIS BETA REPLACEMENT ENZYME PLP K41A L
Ref.: LIGAND BINDING INDUCES A LARGE CONFORMATIONAL CHANG O-ACETYLSERINE SULFHYDRYLASE FROM SALMONELLA TYPHIM J.MOL.BIOL. V. 291 941 1999
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
MET PLP A:401;
Valid;
none;
Kd = 78 uM
375.318 n/a S(CCC...
PLP MET B:502;
Valid;
none;
Kd = 78 uM
378.342 n/a S(CCC...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1D6S 2.3 Å EC: 4.2.99.8 CRYSTAL STRUCTURE OF THE K41A MUTANT OF O-ACETYLSERINE SULFH COMPLEXED IN EXTERNAL ALDIMINE LINKAGE WITH METHIONINE SALMONELLA TYPHIMURIUM CYSTEINE BIOSYNTHESIS BETA REPLACEMENT ENZYME PLP K41A L
Ref.: LIGAND BINDING INDUCES A LARGE CONFORMATIONAL CHANG O-ACETYLSERINE SULFHYDRYLASE FROM SALMONELLA TYPHIM J.MOL.BIOL. V. 291 941 1999
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1D6S Kd = 78 uM MET PLP n/a n/a
70% Homology Family (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 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 1D6S Kd = 78 uM MET PLP n/a n/a
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 = 0.5 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
Ligand no: 1; Ligand: MET PLP; Similar ligands found: 33
No: Ligand ECFP6 Tc MDL keys Tc
1 MET PLP 1 1
2 PLP PHE 0.650602 0.844828
3 PLP 999 0.641026 0.813559
4 PLP PVH 0.58427 0.761194
5 KOU 0.556962 0.761905
6 PL6 0.548781 0.774194
7 PL5 0.528736 0.738462
8 5DK 0.511111 0.720588
9 EQJ 0.511111 0.720588
10 PLP MYB 0.51087 0.714286
11 F0G 0.506173 0.783333
12 PLP PUT 0.5 0.723077
13 PUS 0.494382 0.657534
14 P70 0.494382 0.758065
15 EPC 0.493671 0.75
16 FEJ 0.471264 0.746032
17 PLP MET 0.466667 0.80597
18 PLP 142 0.464646 0.761194
19 6DF 0.45977 0.709677
20 0JO 0.457831 0.734375
21 4LM 0.457831 0.746032
22 PLT 0.444444 0.701493
23 EVM 0.44186 0.777778
24 Z98 0.438202 0.742424
25 EXT 0.433735 0.758065
26 FEV 0.430233 0.734375
27 MPM 0.418605 0.770492
28 LLP 0.414894 0.731343
29 ASP PLP 0.411111 0.770492
30 P3D 0.409091 0.676471
31 HCP 0.409091 0.707692
32 PZP 0.402597 0.677419
33 FOO 0.4 0.714286
Ligand no: 2; Ligand: PLP MET; Similar ligands found: 18
No: Ligand ECFP6 Tc MDL keys Tc
1 PLP MET 1 1
2 GLU PLP 0.780822 0.893939
3 PLP CYS 0.736111 0.878788
4 PLP SEP 0.716216 0.863636
5 SEP PLP 0.716216 0.863636
6 LEU PLP 0.706667 0.893939
7 PLP 2TL 0.636364 0.835821
8 PLP BH2 0.628205 0.808824
9 PLP SUO 0.494737 0.857143
10 CAN PLP 0.477778 0.842857
11 ASP PLP 0.476744 0.772727
12 PLP 2KZ 0.470588 0.794118
13 MET PLP 0.466667 0.80597
14 LPI 0.433333 0.926471
15 TZA PLP 0.424242 0.84058
16 ACZ PLP 0.424242 0.84058
17 GAB PLP 0.40625 0.782609
18 GBC PLP 0.40625 0.782609
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1D6S; Ligand: PLP MET; Similar sites found with APoc: 1
This union binding pocket(no: 1) in the query (biounit: 1d6s.bio1) has 24 residues
No: Leader PDB Ligand Sequence Similarity
1 5B3A 0JO 44.7205
Pocket No.: 2; Query (leader) PDB : 1D6S; Ligand: MET PLP; Similar sites found with APoc: 1
This union binding pocket(no: 2) in the query (biounit: 1d6s.bio1) has 25 residues
No: Leader PDB Ligand Sequence Similarity
1 5B3A 0JO 44.7205
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