Receptor
PDB id Resolution Class Description Source Keywords
6JN1 2.38 Å EC: 3.-.-.- STRUCTURE OF H247A MUTANT PEPTIDOGLYCAN PEPTIDASE COMPLEX WI PEPTIDE CAMPYLOBACTER JEJUNI PEPTIDOGLYCAN HYDROLASE
Ref.: PEPTIDOGLYCAN RESHAPING BY A NONCANONICAL PEPTIDASE HELICAL CELL SHAPE IN CAMPYLOBACTER JEJUNI. NAT COMMUN V. 11 458 2020
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ZN A:300;
 Part of Protein;
 none;
 submit data
65.409 Zn [Zn+2...
C0O DAL DAL B:1;
 Valid;
 none;
 submit data
332.357 n/a O=C([...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
6JMY 1.66 Å EC: 3.-.-.- STRUCTURE OF WILD TYPE CLOSED FORM OF PEPTIDOGLYCAN PEPTIDAS CAMPYLOBACTER JEJUNI PEPTIDOGLYCAN HYDROLASE
Ref.: PEPTIDOGLYCAN RESHAPING BY A NONCANONICAL PEPTIDASE HELICAL CELL SHAPE IN CAMPYLOBACTER JEJUNI. NAT COMMUN V. 11 458 2020
Members (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 312 families.
1 6JN0 - API DAL C0O n/a n/a
2 6JMY - CIT C6 H8 O7 C(C(=O)O)C....
3 6JN7 - TAR C4 H6 O6 [C@H]([C@@....
4 6KV1 - CIT C6 H8 O7 C(C(=O)O)C....
5 6JN1 - C0O DAL DAL n/a n/a
6 6JMX - TAR C4 H6 O6 [C@H]([C@@....
70% Homology Family (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 261 families.
1 6JN0 - API DAL C0O n/a n/a
2 6JMY - CIT C6 H8 O7 C(C(=O)O)C....
3 6JN7 - TAR C4 H6 O6 [C@H]([C@@....
4 6KV1 - CIT C6 H8 O7 C(C(=O)O)C....
5 6JN1 - C0O DAL DAL n/a n/a
6 6JMX - TAR C4 H6 O6 [C@H]([C@@....
50% Homology Family (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 214 families.
1 6JN0 - API DAL C0O n/a n/a
2 6JMY - CIT C6 H8 O7 C(C(=O)O)C....
3 6JN7 - TAR C4 H6 O6 [C@H]([C@@....
4 6KV1 - CIT C6 H8 O7 C(C(=O)O)C....
5 6JN1 - C0O DAL DAL n/a n/a
6 6JMX - TAR C4 H6 O6 [C@H]([C@@....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: C0O DAL DAL; Similar ligands found: 13
No: Ligand ECFP6 Tc MDL keys Tc
1 C0O DAL DAL 1 1
2 API DAL C0O 0.7 0.969697
3 MET ALA ALA 0.62 0.820513
4 ALA ALA ALA 0.568182 0.787879
5 ALA ALA ALA ALA ALA ALA ALA 0.555556 0.787879
6 LYS ALA LYS 0.482759 0.842105
7 ARG ARG ALA ALA 0.469697 0.767442
8 ALA THR ALA ALA 0.462963 0.684211
9 DAL DAL 0.454545 0.727273
10 ALA ALA ALA ALA SER ALA ALA 0.448276 0.75
11 ARG GLU ALA ALA 0.442857 0.767442
12 LYS LYS LYS ALA 0.419355 0.842105
13 ALA ARG ALA ALA ALA ALA ALA ALA ALA 0.41791 0.785714
Similar Ligands (3D)
Ligand no: 1; Ligand: C0O DAL DAL; 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 : 6JMY; Ligand: CIT; 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: 6jmy.bio1) has 16 residues
No: Leader PDB Ligand Sequence Similarity
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