Receptor
PDB id Resolution Class Description Source Keywords
1DAI 1.64 Å EC: 6.3.3.3 DETHIOBIOTIN SYNTHETASE COMPLEXED WITH 7-(CARBOXYAMINO)-8-AM NONANOIC ACID ESCHERICHIA COLI LIGASE BIOTIN BIOSYNTHESIS MAGNESIUM ATP-BINDING
Ref.: MECHANISM OF AN ATP-DEPENDENT CARBOXYLASE, DETHIOBI SYNTHETASE, BASED ON CRYSTALLOGRAPHIC STUDIES OF CO WITH SUBSTRATES AND A REACTION INTERMEDIATE. BIOCHEMISTRY V. 34 10985 1995
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
DSD A:225;
Valid;
none;
submit data
232.277 C10 H20 N2 O4 C[C@@...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1DAK 1.6 Å EC: 6.3.3.3 DETHIOBIOTIN SYNTHETASE FROM ESCHERICHIA COLI, COMPLEX REACT INTERMEDIATE ADP AND MIXED ANHYDRIDE ESCHERICHIA COLI PHOSHPORYL TRANSFER BIOTIN BIOSYNTHESIS LIGASE KINETIC CRYSTALLOGRAPHY
Ref.: SNAPSHOT OF A PHOSPHORYLATED SUBSTRATE INTERMEDIATE KINETIC CRYSTALLOGRAPHY. PROC.NATL.ACAD.SCI.USA V. 95 5495 1998
Members (10)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 1DAK - DPU C10 H21 N2 O7 P C[C@@H]([C....
2 1A82 - DNN C9 H20 N2 O2 C[C@@H]([C....
3 1DAI - DSD C10 H20 N2 O4 C[C@@H]([C....
4 1DAH - DNN C9 H20 N2 O2 C[C@@H]([C....
5 1BS1 - DAA C10 H19 Al F3 N2 O4 C[C@@H]([C....
6 1DAF - DSD C10 H20 N2 O4 C[C@@H]([C....
7 1DAM - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
8 1DAE - IKT C11 H21 N O4 C[C@@H]([C....
9 1DAD - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
10 1DAG - DSD C10 H20 N2 O4 C[C@@H]([C....
70% Homology Family (10)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 1DAK - DPU C10 H21 N2 O7 P C[C@@H]([C....
2 1A82 - DNN C9 H20 N2 O2 C[C@@H]([C....
3 1DAI - DSD C10 H20 N2 O4 C[C@@H]([C....
4 1DAH - DNN C9 H20 N2 O2 C[C@@H]([C....
5 1BS1 - DAA C10 H19 Al F3 N2 O4 C[C@@H]([C....
6 1DAF - DSD C10 H20 N2 O4 C[C@@H]([C....
7 1DAM - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
8 1DAE - IKT C11 H21 N O4 C[C@@H]([C....
9 1DAD - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
10 1DAG - DSD C10 H20 N2 O4 C[C@@H]([C....
50% Homology Family (10)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 1DAK - DPU C10 H21 N2 O7 P C[C@@H]([C....
2 1A82 - DNN C9 H20 N2 O2 C[C@@H]([C....
3 1DAI - DSD C10 H20 N2 O4 C[C@@H]([C....
4 1DAH - DNN C9 H20 N2 O2 C[C@@H]([C....
5 1BS1 - DAA C10 H19 Al F3 N2 O4 C[C@@H]([C....
6 1DAF - DSD C10 H20 N2 O4 C[C@@H]([C....
7 1DAM - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
8 1DAE - IKT C11 H21 N O4 C[C@@H]([C....
9 1DAD - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
10 1DAG - DSD C10 H20 N2 O4 C[C@@H]([C....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: DSD; Similar ligands found: 7
No: Ligand ECFP6 Tc MDL keys Tc
1 DSD 1 1
2 DAA 0.64 0.692308
3 DPU 0.627451 0.72549
4 DNN 0.55814 0.756757
5 IKT 0.543478 0.72973
6 KAP 0.444444 0.666667
7 NPI 0.431818 0.657895
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1DAK; Ligand: DPU; 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: 1dak.bio1) has 41 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 1DAK; Ligand: DPU; 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: 1dak.bio1) has 41 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 1DAK; Ligand: ADP; 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: 1dak.bio1) has 41 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 1DAK; Ligand: ADP; 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: 1dak.bio1) has 41 residues
No: Leader PDB Ligand Sequence Similarity
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