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
n/a n/a
PLP MET B:502;
Valid;
none;
Kd = 78 uM
n/a n/a
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 = 0.54 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: MET PLP; Similar ligands found: 0
No: Ligand ECFP6 Tc MDL keys Tc
Ligand no: 2; Ligand: PLP MET; Similar ligands found: 0
No: Ligand ECFP6 Tc MDL keys Tc
Similar Ligands (3D)
Ligand no: 1; Ligand: MET PLP; Similar ligands found: 42
No: Ligand Similarity coefficient
1 MET PLP 1.0000
2 PLP MET 0.9992
3 C6P 0.9523
4 EVM 0.9363
5 PLS 0.9264
6 PUS 0.9235
7 KOU 0.9201
8 PLP SER 0.9201
9 PDA 0.9159
10 PM9 0.9135
11 SER PLP 0.9132
12 2BO 0.9100
13 PGU 0.9073
14 TLP 0.9051
15 P1T 0.9034
16 5PA 0.9033
17 0JO 0.9008
18 2BK 0.8960
19 PP3 0.8957
20 PLP 2ML 0.8930
21 PLP ALO 0.8915
22 F0G 0.8887
23 PLI 0.8874
24 CKT 0.8868
25 PLP CYS 0.8814
26 PL6 0.8814
27 3LM 0.8788
28 PPD 0.8742
29 PLG 0.8712
30 PY5 0.8711
31 PLA 0.8692
32 LCS 0.8690
33 P71 0.8673
34 ILP 0.8664
35 AN7 0.8655
36 PLP GLY 0.8648
37 IK2 0.8644
38 KET 0.8638
39 DCS 0.8629
40 GLY PLP 0.8617
41 ASP PLP 0.8579
42 PY6 0.8548
Ligand no: 2; Ligand: PLP MET; Similar ligands found: 42
No: Ligand Similarity coefficient
1 PLP MET 1.0000
2 MET PLP 0.9992
3 C6P 0.9498
4 EVM 0.9344
5 PUS 0.9239
6 PLS 0.9232
7 KOU 0.9164
8 PDA 0.9142
9 SER PLP 0.9135
10 PLP SER 0.9110
11 PM9 0.9100
12 2BO 0.9081
13 PGU 0.9073
14 0JO 0.9038
15 P1T 0.9024
16 5PA 0.9001
17 TLP 0.9000
18 2BK 0.8985
19 PLP 2ML 0.8950
20 PP3 0.8918
21 PLP ALO 0.8917
22 PLI 0.8862
23 F0G 0.8862
24 CKT 0.8855
25 PLP CYS 0.8828
26 3LM 0.8788
27 PPD 0.8776
28 PLA 0.8728
29 LCS 0.8723
30 PLG 0.8712
31 P71 0.8711
32 KET 0.8686
33 DCS 0.8683
34 PY5 0.8664
35 PLP GLY 0.8622
36 AN7 0.8612
37 GLY PLP 0.8607
38 ASP PLP 0.8596
39 IK2 0.8595
40 PLP 0A0 0.8591
41 ILP 0.8552
42 PMG 0.8545
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: 2
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
2 5B3A 0JO 44.7205
Pocket No.: 2; Query (leader) PDB : 1D6S; Ligand: MET PLP; Similar sites found with APoc: 2
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
2 5B3A 0JO 44.7205
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