Receptor
PDB id Resolution Class Description Source Keywords
6CWH 2 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF SPAA-SLH IN COMPLEX WITH 4,6-PYR-BETA-D (P1) PAENIBACILLUS ALVEI SURFACE LAYER HOMOLOGY DOMAIN SECONDARY CELL WALL POLYMER SLH SCWP SUGAR BINDING PROTEIN
Ref.: STRUCTURAL BASIS OF CELL WALL ANCHORING BY SLH DOMA PAENIBACILLUS ALVEI. NAT COMMUN V. 9 3120 2018
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
6LA A:201;
C:201;
B:201;
D:201;
 Valid;
Valid;
Valid;
Valid;
 none;
none;
none;
none;
 Kd = 29 nM
305.281 C12 H19 N O8 CC(=O...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
6CWH 2 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF SPAA-SLH IN COMPLEX WITH 4,6-PYR-BETA-D (P1) PAENIBACILLUS ALVEI SURFACE LAYER HOMOLOGY DOMAIN SECONDARY CELL WALL POLYMER SLH SCWP SUGAR BINDING PROTEIN
Ref.: STRUCTURAL BASIS OF CELL WALL ANCHORING BY SLH DOMA PAENIBACILLUS ALVEI. NAT COMMUN V. 9 3120 2018
Members (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1610 families.
1 6CWH Kd = 29 nM 6LA C12 H19 N O8 CC(=O)N[C@....
2 6CWN Kd = 226 nM 6LA C12 H19 N O8 CC(=O)N[C@....
3 6CWF Kd = 29 nM 6LA C12 H19 N O8 CC(=O)N[C@....
4 6CWI Kd = 29 nM 6LA C12 H19 N O8 CC(=O)N[C@....
5 6CWR - 6LA C12 H19 N O8 CC(=O)N[C@....
6 6CWL - FHY C20 H32 N2 O13 CC(=O)N[C@....
70% Homology Family (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1331 families.
1 6CWH Kd = 29 nM 6LA C12 H19 N O8 CC(=O)N[C@....
2 6CWN Kd = 226 nM 6LA C12 H19 N O8 CC(=O)N[C@....
3 6CWF Kd = 29 nM 6LA C12 H19 N O8 CC(=O)N[C@....
4 6CWI Kd = 29 nM 6LA C12 H19 N O8 CC(=O)N[C@....
5 6CWR - 6LA C12 H19 N O8 CC(=O)N[C@....
6 6CWL - FHY C20 H32 N2 O13 CC(=O)N[C@....
50% Homology Family (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1144 families.
1 6CWH Kd = 29 nM 6LA C12 H19 N O8 CC(=O)N[C@....
2 6CWN Kd = 226 nM 6LA C12 H19 N O8 CC(=O)N[C@....
3 6CWF Kd = 29 nM 6LA C12 H19 N O8 CC(=O)N[C@....
4 6CWI Kd = 29 nM 6LA C12 H19 N O8 CC(=O)N[C@....
5 6CWR - 6LA C12 H19 N O8 CC(=O)N[C@....
6 6CWL - FHY C20 H32 N2 O13 CC(=O)N[C@....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: 6LA; Similar ligands found: 8
No: Ligand ECFP6 Tc MDL keys Tc
1 6LA 1 1
2 CDG 0.629032 0.765957
3 KPM 0.6 0.884615
4 FHY 0.580247 0.886792
5 8VR 0.515625 0.666667
6 CEG 0.515625 0.666667
7 46M 0.515625 0.666667
8 46D 0.481013 0.693878
Similar Ligands (3D)
Ligand no: 1; Ligand: 6LA; 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 : 6CWH; Ligand: 6LA; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 6cwh.bio1) has 14 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 6CWH; Ligand: 6LA; 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: 6cwh.bio4) has 13 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 6CWH; Ligand: 6LA; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 6cwh.bio2) has 15 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 6CWH; Ligand: 6LA; 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: 6cwh.bio3) has 13 residues
No: Leader PDB Ligand Sequence Similarity
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