Receptor
PDB id Resolution Class Description Source Keywords
6b0j 2.5 Å EC: 7.-.-.- CRYSTAL STRUCTURE OF PS I-CGSB IN COMPLEX WITH K-I-K-NEOCARR PSEUDOALTEROMONAS S1 SULFATASE HYDROLASE
Ref.: THE MOLECULAR BASIS OF POLYSACCHARIDE SULFATASE ACT A NOMENCLATURE FOR CATALYTIC SUBSITES IN THIS CLASS ENZYME. STRUCTURE V. 26 747 2018
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ARG A:512;
C:509;
 Invalid;
Invalid;
 none;
none;
 submit data
175.209 C6 H15 N4 O2 C(C[C...
CA B:501;
A:501;
C:501;
 Part of Protein;
Part of Protein;
Part of Protein;
 none;
none;
none;
 submit data
40.078 Ca [Ca+2...
TRS A:511;
B:512;
 Invalid;
Invalid;
 none;
none;
 submit data
122.143 C4 H12 N O3 C(C(C...
EDO A:510;
C:508;
 Invalid;
Invalid;
 none;
none;
 submit data
62.068 C2 H6 O2 C(CO)...
G4S 9RN DGS G4S G:1;
 Valid;
 none;
 submit data
867.714 n/a S(=O)...
G4S DGS E:1;
 Valid;
 none;
 submit data
482.392 n/a S(=O)...
G4S G4S 9RN DGS G4S 9RN C:502;
A:502;
A:502;
 Valid;
Valid;
Valid;
 none;
none;
none;
 submit data
1253.04 n/a S(=O)...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
6B0K 2.15 Å EC: 7.-.-.- CRYSTAL STRUCTURE OF PS I-CGSB C78S IN COMPLEX WITH K-CARRAP PSEUDOALTEROMONAS S1 SULFATASE HYDROLASE
Ref.: THE MOLECULAR BASIS OF POLYSACCHARIDE SULFATASE ACT A NOMENCLATURE FOR CATALYTIC SUBSITES IN THIS CLASS ENZYME. STRUCTURE V. 26 747 2018
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 319 families.
1 6B0J - G4S 9RN DGS G4S n/a n/a
2 6B0K - G4S 9RN G4S 9RN G4S n/a n/a
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 271 families.
1 6B0J - G4S 9RN DGS G4S n/a n/a
2 6B0K - G4S 9RN G4S 9RN G4S n/a n/a
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 223 families.
1 6B0J - G4S 9RN DGS G4S n/a n/a
2 6B0K - G4S 9RN G4S 9RN G4S n/a n/a
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: G4S 9RN DGS G4S; Similar ligands found: 6
No: Ligand ECFP6 Tc MDL keys Tc
1 G4S 9RN DGS G4S 1 1
2 9RN G4S 9RN G4S 0.804598 0.981132
3 G4S DGS G4S DGS 0.694737 0.981481
4 G4S 9RN G4S 9RN G4S 0.688172 1
5 G4S G4S 9RN DGS G4S 9RN 0.650485 0.963636
6 G4S DGS 0.494737 0.962963
Ligand no: 2; Ligand: G4S DGS; Similar ligands found: 8
No: Ligand ECFP6 Tc MDL keys Tc
1 G4S DGS 1 1
2 G4S DGS G4S DGS 0.7625 0.981481
3 G4S G4S 9RN DGS G4S 9RN 0.612903 0.963636
4 G4S 9RN G4S 9RN G4S 0.539326 0.962963
5 G4S 9RN DGS G4S 0.494737 0.962963
6 9RN G4S 9RN G4S 0.442105 0.981132
7 GAL AAL 0.410256 0.666667
8 47N 0.410256 0.666667
Ligand no: 3; Ligand: G4S G4S 9RN DGS G4S 9RN; Similar ligands found: 11
No: Ligand ECFP6 Tc MDL keys Tc
1 G4S G4S 9RN DGS G4S 9RN 1 1
2 G4S DGS G4S DGS 0.817204 0.981818
3 G4S 9RN G4S 9RN G4S 0.701031 0.963636
4 G4S 9RN DGS G4S 0.650485 0.963636
5 G4S DGS 0.612903 0.963636
6 9RN G4S 9RN G4S 0.601942 0.945455
7 GAL AAL GAL AAL 0.544554 0.672727
8 GAL AAL GAL AAL GAL AAL 0.544554 0.672727
9 GAL AAL AAL GAL GAL AAL AAL GAL 0.495327 0.631579
10 GAL AAL 0.42268 0.672727
11 47N 0.42268 0.672727
Similar Ligands (3D)
Ligand no: 1; Ligand: G4S 9RN DGS G4S; Similar ligands found: 0
No: Ligand Similarity coefficient
Ligand no: 2; Ligand: G4S DGS; Similar ligands found: 0
No: Ligand Similarity coefficient
Ligand no: 3; Ligand: G4S G4S 9RN DGS G4S 9RN; 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 : 6B0K; Ligand: G4S 9RN G4S 9RN G4S; 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: 6b0k.bio1) has 25 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 6B0K; Ligand: G4S 9RN G4S 9RN G4S; 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: 6b0k.bio1) has 29 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 6B0K; Ligand: 9RN G4S 9RN G4S; 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: 6b0k.bio1) has 30 residues
No: Leader PDB Ligand Sequence Similarity
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