Receptor
PDB id Resolution Class Description Source Keywords
4K91 2.05 Å EC: 3.4.16.4 CRYSTAL STRUCTURE OF PENICILLIN-BINDING PROTEIN 5 (PBP5) FRO PSEUDOMONAS AERUGINOSA IN APO STATE PSEUDOMONAS AERUGINOSA UCBPP-PA14 DD-CARBOXYPEPTIDASE MEMBRANE ASSOCIATED HYDROLASE
Ref.: STRUCTURAL ANALYSIS OF THE ROLE OF PSEUDOMONAS AERU PENICILLIN-BINDING PROTEIN 5 IN BETA-LACTAM RESISTA ANTIMICROB.AGENTS CHEMOTHER. V. 57 3137 2013
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
SIN B:402;
A:601;
B:401;
Valid;
Valid;
Invalid;
none;
none;
none;
submit data
118.088 C4 H6 O4 C(CC(...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4K91 2.05 Å EC: 3.4.16.4 CRYSTAL STRUCTURE OF PENICILLIN-BINDING PROTEIN 5 (PBP5) FRO PSEUDOMONAS AERUGINOSA IN APO STATE PSEUDOMONAS AERUGINOSA UCBPP-PA14 DD-CARBOXYPEPTIDASE MEMBRANE ASSOCIATED HYDROLASE
Ref.: STRUCTURAL ANALYSIS OF THE ROLE OF PSEUDOMONAS AERU PENICILLIN-BINDING PROTEIN 5 IN BETA-LACTAM RESISTA ANTIMICROB.AGENTS CHEMOTHER. V. 57 3137 2013
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 8 families.
1 4K91 - SIN C4 H6 O4 C(CC(=O)O)....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 8 families.
1 4K91 - SIN C4 H6 O4 C(CC(=O)O)....
50% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 7 families.
1 4K91 - SIN C4 H6 O4 C(CC(=O)O)....
2 3ITA - AIC C16 H19 N3 O4 S CC1([C@@H]....
3 3ITB - AMV ALA FGA LYS DAL DAL n/a n/a
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: SIN; Similar ligands found: 17
No: Ligand ECFP6 Tc MDL keys Tc
1 SIN 1 1
2 3OH 0.6 0.65
3 SHF 0.588235 0.684211
4 GUA 0.5625 0.882353
5 0L1 0.5625 0.833333
6 BUA 0.5625 0.611111
7 SLP 0.5625 0.6
8 AKG 0.526316 0.833333
9 MLA 0.5 0.722222
10 2IT 0.5 0.625
11 PML 0.5 0.789474
12 AZ1 0.473684 0.75
13 SSN 0.473684 0.866667
14 OKG 0.454545 0.7
15 TCE 0.45 0.625
16 SHO 0.428571 0.619048
17 9J3 0.416667 0.608696
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4K91; Ligand: SIN; 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: 4k91.bio1) has 7 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 4K91; Ligand: SIN; 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: 4k91.bio2) has 9 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 4K91; Ligand: SIN; 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: 4k91.bio2) has 6 residues
No: Leader PDB Ligand Sequence Similarity
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