Receptor
PDB id Resolution Class Description Source Keywords
5JWI 2.1 Å EC: 3.4.14.- CRYSTAL STRUCTURE OF PORPHYROMONAS ENDODONTALIS DPP11 IN COM DIPEPTIDE ARG-GLU PORPHYROMONAS ENDODONTALIS PEPTIDASE BACTERIAL ENZYME DIPEPTIDE HYDROLASE
Ref.: BACTERIAL PROTEASE USES DISTINCT THERMODYNAMIC SIGN FOR SUBSTRATE RECOGNITION. SCI REP V. 7 2848 2017
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ARG GLU A:801;
B:803;
Valid;
Valid;
none;
none;
submit data
302.311 n/a O=C([...
CL B:801;
B:802;
Invalid;
Invalid;
none;
none;
submit data
35.453 Cl [Cl-]
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5JWI 2.1 Å EC: 3.4.14.- CRYSTAL STRUCTURE OF PORPHYROMONAS ENDODONTALIS DPP11 IN COM DIPEPTIDE ARG-GLU PORPHYROMONAS ENDODONTALIS PEPTIDASE BACTERIAL ENZYME DIPEPTIDE HYDROLASE
Ref.: BACTERIAL PROTEASE USES DISTINCT THERMODYNAMIC SIGN FOR SUBSTRATE RECOGNITION. SCI REP V. 7 2848 2017
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 5JWG - ARG ASP n/a n/a
2 5JWI - ARG GLU n/a n/a
70% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 5JWG - ARG ASP n/a n/a
2 5JWI - ARG GLU n/a n/a
3 6JTB - CIT C6 H8 O7 C(C(=O)O)C....
4 6JTC Ki = 8.45 uM C8O C9 H11 N3 O4 c1cc(c(cc1....
50% Homology Family (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 5JWI - ARG GLU n/a n/a
2 6JTB - CIT C6 H8 O7 C(C(=O)O)C....
3 5JXF - ARG ASP n/a n/a
4 3WOM Ki = 0.41 mM VAL TYR n/a n/a
5 4Y06 - LEU GLU n/a n/a
6 3WOO - VAL TYR ILE HIS PRO PHE n/a n/a
7 3WOR - ASP ARG VAL TYR ILE HIS PRO PHE n/a n/a
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: ARG GLU; Similar ligands found: 22
No: Ligand ECFP6 Tc MDL keys Tc
1 ARG GLU 1 1
2 ARG VAL 0.589286 0.886364
3 ASP GLU 0.566038 0.714286
4 ARG ASP 0.55 0.97619
5 LEU GLU 0.517857 0.644444
6 ALA ARG 0.517241 0.928571
7 AAR 0.5 0.804878
8 ARG ARG ARG ARG ARG ARG ARG ARG 0.478261 0.883721
9 ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG 0.478261 0.883721
10 LYS ARG HIS ARG MLY VAL LEU ARG ASP ASN 0.469697 0.62963
11 ARG ASP ARG ALA ALA LYS LEU 0.45679 0.851064
12 ARG 0.45283 0.761905
13 DAR 0.45283 0.761905
14 LYS ARG LYS ARG LYS ARG LYS ARG LYS ARG 0.441558 0.863636
15 THR ALA ARG M3L SER THR 0.441558 0.65
16 ARG GLU ALA ALA 0.44 0.953488
17 BEZ NLE LYS ARG OAR 0.434783 0.857143
18 LYS LYS 0.433333 0.767442
19 ALA DGL 0.428571 0.714286
20 ARG SER ARG 0.414286 0.851064
21 ACE LYS ARG ARG LYS SEP VAL 0.4 0.701754
22 PHE ALN ARG ARG ARG ARG SLL ARG 00S 0.4 0.77551
Similar Ligands (3D)
Ligand no: 1; Ligand: ARG GLU; 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 : 5JWI; Ligand: ARG GLU; 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: 5jwi.bio1) has 20 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 5JWI; Ligand: ARG GLU; 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: 5jwi.bio1) has 19 residues
No: Leader PDB Ligand Sequence Similarity
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