Receptor
PDB id Resolution Class Description Source Keywords
4B5W 1.79 Å EC: 4.1.2.20 CRYSTAL STRUCTURES OF DIVALENT METAL DEPENDENT PYRUVATE ALDO MUTANT, HPAI, IN COMPLEX WITH PYRUVATE ESCHERICHIA COLI ATCC 8739 LYASE
Ref.: CRYSTAL STRUCTURE OF REACTION INTERMEDIATES IN PYRU CLASS II ALDOLASE: SUBSTRATE CLEAVAGE, ENOLATE STAB AND SUBSTRATE SPECIFICITY J.BIOL.CHEM. V. 287 36208 2012
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CA A:1258;
C:1254;
D:1255;
E:1257;
F:1256;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
none;
submit data
40.078 Ca [Ca+2...
CO A:1257;
B:1254;
C:1253;
D:1254;
E:1256;
F:1255;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
none;
none;
submit data
58.933 Co [Co+2...
PYR A:1259;
B:1255;
C:1255;
D:1256;
E:1258;
F:1257;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
none;
none;
Kd = 26.9 mM
88.062 C3 H4 O3 CC(=O...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4B5W 1.79 Å EC: 4.1.2.20 CRYSTAL STRUCTURES OF DIVALENT METAL DEPENDENT PYRUVATE ALDO MUTANT, HPAI, IN COMPLEX WITH PYRUVATE ESCHERICHIA COLI ATCC 8739 LYASE
Ref.: CRYSTAL STRUCTURE OF REACTION INTERMEDIATES IN PYRU CLASS II ALDOLASE: SUBSTRATE CLEAVAGE, ENOLATE STAB AND SUBSTRATE SPECIFICITY J.BIOL.CHEM. V. 287 36208 2012
Members (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 4B5V - PYR C3 H4 O3 CC(=O)C(=O....
2 4B5T - 2KT C4 H6 O3 CCC(=O)C(=....
3 4B5W Kd = 26.9 mM PYR C3 H4 O3 CC(=O)C(=O....
4 4B5S - PYR C3 H4 O3 CC(=O)C(=O....
5 4B5U - PYR C3 H4 O3 CC(=O)C(=O....
70% Homology Family (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 2V5K - OXM C2 H3 N O3 C(=O)(C(=O....
2 4B5V - PYR C3 H4 O3 CC(=O)C(=O....
3 4B5T - 2KT C4 H6 O3 CCC(=O)C(=....
4 4B5W Kd = 26.9 mM PYR C3 H4 O3 CC(=O)C(=O....
5 4B5S - PYR C3 H4 O3 CC(=O)C(=O....
6 4B5U - PYR C3 H4 O3 CC(=O)C(=O....
50% Homology Family (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 2V5K - OXM C2 H3 N O3 C(=O)(C(=O....
2 2VWT - PYR C3 H4 O3 CC(=O)C(=O....
3 4B5V - PYR C3 H4 O3 CC(=O)C(=O....
4 4B5T - 2KT C4 H6 O3 CCC(=O)C(=....
5 4B5W Kd = 26.9 mM PYR C3 H4 O3 CC(=O)C(=O....
6 4B5S - PYR C3 H4 O3 CC(=O)C(=O....
7 4B5U - PYR C3 H4 O3 CC(=O)C(=O....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: PYR; Similar ligands found: 7
No: Ligand ECFP6 Tc MDL keys Tc
1 PYR 1 1
2 ACY 0.636364 0.636364
3 OXD 0.545455 0.642857
4 F50 0.428571 0.6
5 2KT 0.411765 0.733333
6 AAE 0.411765 0.625
7 KIV 0.411765 0.785714
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4B5W; Ligand: PYR; 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: 4b5w.bio1) has 11 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 4B5W; Ligand: PYR; 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: 4b5w.bio1) has 11 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 4B5W; Ligand: PYR; 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: 4b5w.bio1) has 27 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 4B5W; Ligand: PYR; 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: 4b5w.bio1) has 11 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 4B5W; Ligand: PYR; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 5) in the query (biounit: 4b5w.bio1) has 19 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 4B5W; Ligand: PYR; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 6) in the query (biounit: 4b5w.bio1) has 35 residues
No: Leader PDB Ligand Sequence Similarity
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