Receptor
PDB id Resolution Class Description Source Keywords
4JBN 1.87 Å EC: 2.5.1.47 CRYSTAL STRUCTURE OF O-ACETYL SERINE SULFHYDRYLASE FROM ENTA HISTOLYTICA IN COMPLEX WITH SERINE ACETYL TRANSFERASE DERIVT ETRAPEPTIDE, SPSI ENTAMOEBA HISTOLYTICA CYSTEINE SYNTHASE PEPTIDE INHIBITOR PLP FOLD TYPE 2 TRYPTSYNTHASE FAMILY LYASE SERINE ACETYL TRANSFERASE TRANSFERTRANSFERASE INHIBITOR COMPLEX
Ref.: MOLECULAR BASIS OF LIGAND RECOGNITION BY OASS FROM HISTOLYTICA: INSIGHTS FROM STRUCTURAL AND MOLECULAR SIMULATION STUDIES BIOCHIM.BIOPHYS.ACTA V.1830 4573 2013
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
SER PRO SER ILE C:400;
 Valid;
 none;
 submit data
288.324 n/a O=C([...
SO4 A:401;
 Invalid;
 none;
 submit data
96.063 O4 S [O-]S...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4JBL 2 Å EC: 2.5.1.47 CRYSTAL STRUCTURE OF O-ACETYL SERINE SULFHYDRYLASE FROM ENTA HISTOLYTICA IN COMPLEX WITH METHIONINE ENTAMOEBA HISTOLYTICA CYSTEINE SYNTHASE SUBSTRATE ANALOG PLP FOLD TYPE 2 LYASESULFHYDRYLASE SERINE ACETYL TRANSFERASE TRANSFERASE
Ref.: MOLECULAR BASIS OF LIGAND RECOGNITION BY OASS FROM HISTOLYTICA: INSIGHTS FROM STRUCTURAL AND MOLECULAR SIMULATION STUDIES BIOCHIM.BIOPHYS.ACTA V.1830 4573 2013
Members (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 4IL5 - ILE C6 H13 N O2 CC[C@H](C)....
2 4JBN - SER PRO SER ILE n/a n/a
3 4JBL Kd = 0.54 mM MET C5 H11 N O2 S CSCC[C@@H]....
4 3BM5 Kd = 1.1 mM CYS C3 H7 N O2 S C([C@@H](C....
70% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 4IL5 - ILE C6 H13 N O2 CC[C@H](C)....
2 4JBN - SER PRO SER ILE n/a n/a
3 4JBL Kd = 0.54 mM MET C5 H11 N O2 S CSCC[C@@H]....
4 3BM5 Kd = 1.1 mM CYS C3 H7 N O2 S C([C@@H](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: SER PRO SER ILE; Similar ligands found: 11
No: Ligand ECFP6 Tc MDL keys Tc
1 SER PRO SER ILE 1 1
2 ACE ILE GLU SER THR GLU ILE 0.486111 0.844444
3 ASP PHE SER ILE 0.486111 0.886364
4 GLY ILE ASP ASP GLY MET ASN LEU ASN ILE 0.453125 0.772727
5 ALA LEU 0.44898 0.7
6 GLN ILE ILE 0.444444 0.75
7 MET ASN GLU ASN ILE 0.426471 0.755556
8 MET ASN TYR ASP ILE 0.422535 0.723404
9 ACE ASP LEU GLN THR SER ILE 0.421687 0.847826
10 THR ILE THR SER 0.412698 0.928571
11 VAL THR SER VAL VAL 0.412698 0.925
Similar Ligands (3D)
Ligand no: 1; Ligand: SER PRO SER ILE; Similar ligands found: 0
No: Ligand Similarity coefficient
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4JBL; Ligand: MET; Similar sites found with APoc: 1
This union binding pocket(no: 1) in the query (biounit: 4jbl.bio1) has 15 residues
No: Leader PDB Ligand Sequence Similarity
1 6C2Z P1T 49.2625
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