Receptor
PDB id Resolution Class Description Source Keywords
2APH 2.1 Å NON-ENZYME: IMMUNE CRYSTAL STRUCTURE OF HUMAN PGRP-IALPHAC IN COMPLEX WITH MURA PENTAPEPTIDE HOMO SAPIENS PGRPS LYS-TYPE PEPTIDOGLYCAN COMPLEX IMMUNE SYSTEM
Ref.: CRYSTAL STRUCTURE OF HUMAN PEPTIDOGLYCAN RECOGNITIO I ALPHA BOUND TO A MURAMYL PENTAPEPTIDE FROM GRAM-P BACTERIA. PROTEIN SCI. V. 15 1199 2006
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
AMU ALA GMA LYS DAL DAL NH2 C:883;
D:994;
 Valid;
Valid;
 none;
none;
 submit data
763.847 n/a O=C([...
SO4 A:900;
B:901;
 Invalid;
Invalid;
 none;
none;
 submit data
96.063 O4 S [O-]S...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2APH 2.1 Å NON-ENZYME: IMMUNE CRYSTAL STRUCTURE OF HUMAN PGRP-IALPHAC IN COMPLEX WITH MURA PENTAPEPTIDE HOMO SAPIENS PGRPS LYS-TYPE PEPTIDOGLYCAN COMPLEX IMMUNE SYSTEM
Ref.: CRYSTAL STRUCTURE OF HUMAN PEPTIDOGLYCAN RECOGNITIO I ALPHA BOUND TO A MURAMYL PENTAPEPTIDE FROM GRAM-P BACTERIA. PROTEIN SCI. V. 15 1199 2006
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 225 families.
1 2APH - AMU ALA GMA LYS DAL DAL NH2 n/a n/a
2 1TWQ - AMU ALA GMA LYS NH2 n/a n/a
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 67 families.
1 2APH - AMU ALA GMA LYS DAL DAL NH2 n/a n/a
2 1TWQ - AMU ALA GMA LYS NH2 n/a n/a
3 2EAX Kd = 227 mM ALA FGA LYS DAL DAL AMV NAG n/a n/a
50% Homology Family (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1144 families.
1 3RT4 Kd = 1.6 nM LP5 C34 H66 N O12 P CCCCCCCCCC....
2 3NG4 - NAG C8 H15 N O6 CC(=O)N[C@....
3 3NW3 Kd = 0.32 uM DGN ALA NDG LAC n/a n/a
4 3O4K Kd = 24 nM LTC C39 H70 N2 O13 CCCCCCCC=C....
5 2CB3 Kd = 27 nM MLD C37 H59 N7 O20 C[C@@H](C(....
6 2APH - AMU ALA GMA LYS DAL DAL NH2 n/a n/a
7 1TWQ - AMU ALA GMA LYS NH2 n/a n/a
8 2EAX Kd = 227 mM ALA FGA LYS DAL DAL AMV NAG n/a n/a
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: AMU ALA GMA LYS DAL DAL NH2; Similar ligands found: 14
No: Ligand ECFP6 Tc MDL keys Tc
1 AMU ALA GMA LYS DAL DAL NH2 1 1
2 MUB ALA ZGL ALY DAL NH2 0.841121 0.965517
3 AMU ALA GMA LYS NH2 0.834951 1
4 3LT 0.650485 0.910714
5 ALA FGA API DAL DAL MUB 0.647059 0.964286
6 AMV ALA FGA LYS DAL DAL 0.633333 0.982456
7 DGN ALA NDG LAC 0.563636 0.928571
8 ALA FGA LYS DAL DAL AMV NAG 0.540741 0.933333
9 AH0 ALA FGA LYS 0.516129 0.918033
10 MUB ALA NAG ZGL 0.460938 0.881356
11 6X4 0.410714 0.75
12 MLD 0.407895 0.84127
13 AMU 0.407767 0.767857
14 MUB ALA NAG DGN 0.402985 0.881356
Similar Ligands (3D)
Ligand no: 1; Ligand: AMU ALA GMA LYS DAL DAL NH2; 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 : 2APH; Ligand: AMU ALA GMA LYS DAL DAL NH2; 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: 2aph.bio3) has 22 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 2APH; Ligand: AMU ALA GMA LYS DAL DAL NH2; 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: 2aph.bio3) has 21 residues
No: Leader PDB Ligand Sequence Similarity
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