Receptor
PDB id Resolution Class Description Source Keywords
4BWL 2 Å EC: 4.1.3.3 STRUCTURE OF THE Y137A MUTANT OF E. COLI N-ACETYLNEURAMINIC LYASE IN COMPLEX WITH PYRUVATE, N-ACETYL-D-MANNOSAMINE AND N -ACETYLNEURAMINIC ACID ESCHERICHIA COLI LYASE DIRECTED EVOLUTION SUBSTRATE SPECIFICITY PROTEIN EN
Ref.: THE REACTION MECHANISM OF N-ACETYLNEURAMINIC ACID L REVEALED BY A COMBINATION OF CRYSTALLOGRAPHY, QM/MM SIMULATION AND MUTAGENESIS. ACS CHEM.BIOL. V. 9 1025 2014
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
SI3 A:1165;
B:1165;
D:1165;
Invalid;
Invalid;
Invalid;
none;
none;
none;
submit data
309.27 C11 H19 N O9 CC(=O...
MN9 C:1297;
Valid;
none;
submit data
221.208 C8 H15 N O6 CC(=O...
1PE C:1298;
B:1297;
Invalid;
Invalid;
none;
none;
submit data
238.278 C10 H22 O6 C(COC...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4BWL 2 Å EC: 4.1.3.3 STRUCTURE OF THE Y137A MUTANT OF E. COLI N-ACETYLNEURAMINIC LYASE IN COMPLEX WITH PYRUVATE, N-ACETYL-D-MANNOSAMINE AND N -ACETYLNEURAMINIC ACID ESCHERICHIA COLI LYASE DIRECTED EVOLUTION SUBSTRATE SPECIFICITY PROTEIN EN
Ref.: THE REACTION MECHANISM OF N-ACETYLNEURAMINIC ACID L REVEALED BY A COMBINATION OF CRYSTALLOGRAPHY, QM/MM SIMULATION AND MUTAGENESIS. ACS CHEM.BIOL. V. 9 1025 2014
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 4BWL - MN9 C8 H15 N O6 CC(=O)N[C@....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 4BWL - MN9 C8 H15 N O6 CC(=O)N[C@....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 4BWL - MN9 C8 H15 N O6 CC(=O)N[C@....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: MN9; Similar ligands found: 10
No: Ligand ECFP6 Tc MDL keys Tc
1 MN9 1 1
2 LRY 0.608696 0.727273
3 RFW 0.5625 0.744186
4 SI3 0.431373 0.970588
5 RCJ 0.403846 0.941176
6 HMN 0.403846 0.941176
7 DNO 0.4 0.636364
8 3BU 0.4 0.636364
9 GLO 0.4 0.636364
10 AOS 0.4 0.636364
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4BWL; Ligand: MN9; 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: 4bwl.bio1) has 13 residues
No: Leader PDB Ligand Sequence Similarity
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