Receptor
PDB id Resolution Class Description Source Keywords
2J8R 1.55 Å EC: 2.-.-.- STRUCTURE OF P. AERUGINOSA ACETYLTRANSFERASE PA4866 SOLVED IN COMPLEX WITH L-METHIONINE SULFOXIMINE PSEUDOMONAS AERUGINOSA GCN5 FAMILY PHOSPHINOTHRICIN METHIONINE SULFONE PSEUDOMONAS AERUGINOSA METHIONINE SULFOXIMINE N-ACETYL TRANSFERASE HYPOTHETICAL PROTEIN TRANSFERASE
Ref.: L-METHIONINE SULFOXIMINE, BUT NOT PHOSPHINOTHRICIN, IS A SUBSTRATE FOR AN ACETYLTRANSFERASE (GENE PA4866) FROM PSEUDOMONAS AERUGINOSA: STRUCTURAL AND FUNCTIONAL STUDIES. BIOCHEMISTRY V. 46 1829 2007
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
AZI A:1174;
A:1175;
B:1173;
B:1174;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
submit data
42.02 N3 [N-]=...
GOL A:1001;
A:1173;
Invalid;
Invalid;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
MSL A:1176;
B:1175;
Valid;
Valid;
none;
none;
submit data
180.225 C5 H12 N2 O3 S C[S@]...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2J8R 1.55 Å EC: 2.-.-.- STRUCTURE OF P. AERUGINOSA ACETYLTRANSFERASE PA4866 SOLVED IN COMPLEX WITH L-METHIONINE SULFOXIMINE PSEUDOMONAS AERUGINOSA GCN5 FAMILY PHOSPHINOTHRICIN METHIONINE SULFONE PSEUDOMONAS AERUGINOSA METHIONINE SULFOXIMINE N-ACETYL TRANSFERASE HYPOTHETICAL PROTEIN TRANSFERASE
Ref.: L-METHIONINE SULFOXIMINE, BUT NOT PHOSPHINOTHRICIN, IS A SUBSTRATE FOR AN ACETYLTRANSFERASE (GENE PA4866) FROM PSEUDOMONAS AERUGINOSA: STRUCTURAL AND FUNCTIONAL STUDIES. BIOCHEMISTRY V. 46 1829 2007
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 236 families.
1 2J8R - MSL C5 H12 N2 O3 S C[S@](=N)(....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 211 families.
1 2J8R - MSL C5 H12 N2 O3 S C[S@](=N)(....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 166 families.
1 2J8R - MSL C5 H12 N2 O3 S C[S@](=N)(....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: MSL; Similar ligands found: 6
No: Ligand ECFP6 Tc MDL keys Tc
1 MSL 1 1
2 BSC 0.55 0.90566
3 P3S 0.5 0.859649
4 P2S 0.408163 0.783333
5 LBP 0.408163 0.786885
6 CCW 0.404255 0.704918
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2J8R; Ligand: MSL; Similar sites found: 10
This union binding pocket(no: 1) in the query (biounit: 2j8r.bio1) has 13 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3S7O LBV 0.01587 0.42822 2.90698
2 4E1O PLP PVH 0.01489 0.42043 3.48837
3 4MSG 2C6 0.02939 0.41862 3.48837
4 4GCZ FMN 0.02211 0.40539 6.39535
5 5GPG RAP 0.02366 0.40921 6.83761
6 4WUJ FMN 0.02803 0.40018 7.48299
7 5HES 032 0.02906 0.40276 7.55814
8 4RT1 C2E 0.0197 0.40462 8.03571
9 4AP9 1PS 0.01283 0.40466 8.13953
10 4JGT PYR 0.01042 0.40442 15.1163
Pocket No.: 2; Query (leader) PDB : 2J8R; Ligand: MSL; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 2j8r.bio1) has 12 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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