Receptor
PDB id Resolution Class Description Source Keywords
6cwl 2.15 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF SPAA-SLH IN COMPLEX WITH BETA-D-GLCNAC- 6-PYR-BETA-D-MANNACOME 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
FHY B:201;
A:201;
 Valid;
Valid;
 none;
none;
 submit data
508.474 C20 H32 N2 O13 CC(=O...
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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: FHY; Similar ligands found: 42
No: Ligand ECFP6 Tc MDL keys Tc
1 FHY 1 1
2 6LA 0.580247 0.886792
3 KPM 0.525773 0.962264
4 MBG NAG 0.494118 0.886792
5 MBG A2G 0.488372 0.886792
6 NM9 NAG 0.483871 0.925926
7 2F8 0.480519 0.830189
8 MAG 0.480519 0.830189
9 GAL NGA 0.465909 0.8
10 MMA MAN NAG 0.462366 0.886792
11 GAL NGA A2G 0.461538 0.90566
12 CDG 0.457831 0.679245
13 3QL 0.456522 0.875
14 MAN NAG 0.453488 0.849057
15 NAG NAG NAG 0.452632 0.859649
16 NAG NAG NAG NAG 0.452632 0.859649
17 NAG NAG NAG NAG NAG NAG NAG 0.452632 0.859649
18 NDG NAG 0.449438 0.924528
19 GDL NAG 0.443182 0.90566
20 A2G NAG 0.443182 0.90566
21 AMV NAG AMU NAG 0.436893 0.925926
22 AH0 NAG 0.428571 0.877193
23 BMA MAN NAG 0.427083 0.849057
24 NAG NAG NAG NAG NAG 0.423913 0.924528
25 NDG NAG NAG NAG NAG 0.423913 0.924528
26 NAG NAG NAG NAG NAG NAG 0.423913 0.924528
27 NAG NAG NAG NAG NAG NAG NAG NAG 0.423913 0.924528
28 MAN MAN NAG 0.42268 0.818182
29 LEC NGA 0.421569 0.720588
30 NAG NOJ NAG 0.42 0.8
31 Z4S NAG NAG 0.42 0.892857
32 NAG NOJ NAG NAG 0.42 0.816667
33 MAN MAN MAN NAG NAG 0.417476 0.90566
34 GAL FUC A2G 0.412371 0.867925
35 BGC GAL NGA 0.410526 0.849057
36 MMA MAN NAG MAN NAG NAG 0.409524 0.943396
37 NAG AH0 0.407767 0.877193
38 6Y2 0.407767 0.720588
39 GYP GZL NAG 0.40566 0.839286
40 NGT NAG 0.40404 0.790323
41 YZ0 MAN MAN NAG MAN 0.40367 0.886792
42 Z3Q NGA 0.4 0.75
Similar Ligands (3D)
Ligand no: 1; Ligand: FHY; 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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