Receptor
PDB id Resolution Class Description Source Keywords
2WNZ 1.85 Å EC: 4.1.3.3 STRUCTURE OF THE E192N MUTANT OF E. COLI N-ACETYLNEURAMINIC ACID LYASE IN COMPLEX WITH PYRUVATE IN SPACE GROUP P21 C RYSTAL FORM I ESCHERICHIA COLI SUBSTRATE SPECIFICITY CARBOHYDRATE METABOLISM DIRECTED EVOPROTEIN ENGINEERING LYASE ALDOLASE SCHIFF BASE
Ref.: STRUCTURAL INSIGHTS INTO SUBSTRATE SPECIFICITY IN VARIANTS OF N-ACETYLNEURAMINIC ACID LYASE PRODUCED BY DIRECTED EVOLUTION. J.MOL.BIOL. V. 404 56 2010
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
2OP D:1296;
Valid;
none;
submit data
90.078 C3 H6 O3 C[C@@...
ETX C:1298;
D:1297;
Invalid;
Invalid;
none;
none;
submit data
90.121 C4 H10 O2 CCOCC...
LAC C:1297;
Valid;
none;
submit data
90.078 C3 H6 O3 C[C@H...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2WPB 2.05 Å EC: 4.1.3.3 CRYSTAL STRUCTURE OF THE E192N MUTANT OF E. COLI N- ACETYLNEURAMINIC ACID LYASE IN COMPLEX WITH PYRUVATE AND T HE INHIBITOR (2R,3R)-2,3,4-TRIHYDROXY-N,N- DI PROPYLBUTANAMIDE IN SPACE GROUP P21 CRYSTAL FORM I ESCHERICHIA COLI SUBSTRATE SPECIFICITY CARBOHYDRATE METABOLISM PROTEIN ENGILYASE ALDOLASE SCHIFF BASE
Ref.: STRUCTURAL INSIGHTS INTO SUBSTRATE SPECIFICITY IN VARIANTS OF N-ACETYLNEURAMINIC ACID LYASE PRODUCED BY DIRECTED EVOLUTION. J.MOL.BIOL. V. 404 56 2010
Members (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 2WPB Ki = 1.3 mM ZZI C10 H21 N O4 CCCN(CCC)C....
2 2WNZ - LAC C3 H6 O3 C[C@H](C(=....
3 2XFW - PYR C3 H4 O3 CC(=O)C(=O....
4 2WKJ - PYR C3 H4 O3 CC(=O)C(=O....
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 2WPB Ki = 1.3 mM ZZI C10 H21 N O4 CCCN(CCC)C....
2 2WNZ - LAC C3 H6 O3 C[C@H](C(=....
3 2XFW - PYR C3 H4 O3 CC(=O)C(=O....
4 2WKJ - PYR C3 H4 O3 CC(=O)C(=O....
50% Homology Family (9)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 2WPB Ki = 1.3 mM ZZI C10 H21 N O4 CCCN(CCC)C....
2 2WNZ - LAC C3 H6 O3 C[C@H](C(=....
3 2XFW - PYR C3 H4 O3 CC(=O)C(=O....
4 2WKJ - PYR C3 H4 O3 CC(=O)C(=O....
5 4IMF - SI3 C11 H19 N O9 CC(=O)N[C@....
6 4IMG - NGF C11 H19 N O10 C([C@@H]([....
7 1F73 Ki = 4.1 mM HMN C11 H21 N O9 CC(=O)N[C@....
8 1F74 Ki = 0.9 mM NAY C11 H19 N O8 CC(=O)N[C@....
9 5KZD Ki = 0.39 mM RCJ C11 H21 N O9 CC(=O)N[C@....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 2OP; Similar ligands found: 18
No: Ligand ECFP6 Tc MDL keys Tc
1 LAC 1 1
2 2OP 1 1
3 HBS 0.6 0.615385
4 HBR 0.6 0.615385
5 2RH 0.5 0.631579
6 TAR 0.5 0.611111
7 TLA 0.5 0.611111
8 SRT 0.5 0.611111
9 IPM 0.47619 0.631579
10 KIV 0.444444 0.625
11 LFC 0.434783 0.8
12 23B 0.428571 0.631579
13 QFH 0.428571 0.631579
14 WTZ 0.428571 0.631579
15 RAT 0.421053 0.611111
16 LGT 0.421053 0.611111
17 GAE 0.421053 0.611111
18 3LR 0.4 0.6
Ligand no: 2; Ligand: LAC; Similar ligands found: 18
No: Ligand ECFP6 Tc MDL keys Tc
1 LAC 1 1
2 2OP 1 1
3 HBS 0.6 0.615385
4 HBR 0.6 0.615385
5 2RH 0.5 0.631579
6 TAR 0.5 0.611111
7 TLA 0.5 0.611111
8 SRT 0.5 0.611111
9 IPM 0.47619 0.631579
10 KIV 0.444444 0.625
11 LFC 0.434783 0.8
12 23B 0.428571 0.631579
13 QFH 0.428571 0.631579
14 WTZ 0.428571 0.631579
15 RAT 0.421053 0.611111
16 LGT 0.421053 0.611111
17 GAE 0.421053 0.611111
18 3LR 0.4 0.6
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2WPB; Ligand: ZZI; 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: 2wpb.bio1) has 12 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 2WPB; Ligand: ZZI; 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: 2wpb.bio1) has 12 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 2WPB; Ligand: ZZI; 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: 2wpb.bio1) has 11 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 2WPB; Ligand: ZZI; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 2wpb.bio1) has 14 residues
No: Leader PDB Ligand Sequence Similarity
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