Receptor
PDB id Resolution Class Description Source Keywords
3I7S 2.3 Å EC: 4.2.1.52 DIHYDRODIPICOLINATE SYNTHASE MUTANT - K161A - WITH THE SUBST PYRUVATE BOUND IN THE ACTIVE SITE. ESCHERICHIA COLI K-12 DIHYDRODIPICOLINATE SYNTHYASE LYSINE BIOSYNTHESIS AMINO-ACBIOSYNTHESIS DIAMINOPIMELATE BIOSYNTHESIS LYASE SCHIFF B
Ref.: HOW ESSENTIAL IS THE 'ESSENTIAL' ACTIVE-SITE LYSINE DIHYDRODIPICOLINATE SYNTHASE? BIOCHIMIE V. 92 837 2010
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
GOL A:293;
A:294;
A:297;
B:293;
B:294;
B:297;
B:300;
B:301;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
K A:295;
A:296;
B:295;
B:296;
B:298;
B:299;
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
39.098 K [K+]
PO4 A:299;
A:300;
B:303;
Invalid;
Invalid;
Invalid;
none;
none;
none;
submit data
94.971 O4 P [O-]P...
PYR A:298;
B:302;
Valid;
Valid;
none;
none;
Kd = 0.0299 mM
88.062 C3 H4 O3 CC(=O...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3I7S 2.3 Å EC: 4.2.1.52 DIHYDRODIPICOLINATE SYNTHASE MUTANT - K161A - WITH THE SUBST PYRUVATE BOUND IN THE ACTIVE SITE. ESCHERICHIA COLI K-12 DIHYDRODIPICOLINATE SYNTHYASE LYSINE BIOSYNTHESIS AMINO-ACBIOSYNTHESIS DIAMINOPIMELATE BIOSYNTHESIS LYASE SCHIFF B
Ref.: HOW ESSENTIAL IS THE 'ESSENTIAL' ACTIVE-SITE LYSINE DIHYDRODIPICOLINATE SYNTHASE? BIOCHIMIE V. 92 837 2010
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1YXD ic50 ~ 0.5 mM LYS C6 H15 N2 O2 C(CC[NH3+]....
2 3I7S Kd = 0.0299 mM PYR C3 H4 O3 CC(=O)C(=O....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1YXD ic50 ~ 0.5 mM LYS C6 H15 N2 O2 C(CC[NH3+]....
2 3I7S Kd = 0.0299 mM PYR C3 H4 O3 CC(=O)C(=O....
50% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 5F1U ic50 = 400 nM 3VN C14 H30 N4 O4 C(CCN)C[C@....
2 5F1V Ki ~ 200 nM 3VN C14 H30 N4 O4 C(CCN)C[C@....
3 1YXD ic50 ~ 0.5 mM LYS C6 H15 N2 O2 C(CC[NH3+]....
4 3I7S Kd = 0.0299 mM 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 : 3I7S; 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: 3i7s.bio1) has 9 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 3I7S; 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: 3i7s.bio1) has 10 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 3I7S; 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: 3i7s.bio2) has 9 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 3I7S; 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: 3i7s.bio2) has 9 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 3I7S; 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: 3i7s.bio2) has 10 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 3I7S; 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: 3i7s.bio2) has 10 residues
No: Leader PDB Ligand Sequence Similarity
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