Receptor
PDB id Resolution Class Description Source Keywords
2FWP 1.85 Å EC: 5.-.-.- STRUCTURE OF PURE (N5-CARBOXYAMINOIMIDAZOLE RIBONUCLEOTIDE MUTASE) H59N FROM THE ACIDOPHILIC BACTERIUM ACETOBACTER A CETI, BOUND TO ISOCAIR ACETOBACTER ACETI ACIDOPHILE PURE PURINE BIOSYNTHESIS ISOCAIR LYASE
Ref.: BIOCHEMICAL AND STRUCTURAL STUDIES OF N(5)-CARBOXYAMINOIMIDAZOLE RIBONUCLEOTIDE MUTASE FROM THE ACIDOPHILIC BACTERIUM ACETOBACTER ACETI. BIOCHEMISTRY V. 45 8193 2006
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CIT B:1002;
Valid;
none;
submit data
192.124 C6 H8 O7 C(C(=...
ICR A:1001;
Valid;
none;
Kd = 0.78 uM
339.196 C9 H14 N3 O9 P [H]/N...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2FWP 1.85 Å EC: 5.-.-.- STRUCTURE OF PURE (N5-CARBOXYAMINOIMIDAZOLE RIBONUCLEOTIDE MUTASE) H59N FROM THE ACIDOPHILIC BACTERIUM ACETOBACTER A CETI, BOUND TO ISOCAIR ACETOBACTER ACETI ACIDOPHILE PURE PURINE BIOSYNTHESIS ISOCAIR LYASE
Ref.: BIOCHEMICAL AND STRUCTURAL STUDIES OF N(5)-CARBOXYAMINOIMIDAZOLE RIBONUCLEOTIDE MUTASE FROM THE ACIDOPHILIC BACTERIUM ACETOBACTER ACETI. BIOCHEMISTRY V. 45 8193 2006
Members (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 27 families.
1 2FW6 Kd = 1.2 mM CIT C6 H8 O7 C(C(=O)O)C....
2 2FWI - AIR C8 H14 N3 O7 P c1c(n(cn1)....
3 2FWJ - AIR C8 H14 N3 O7 P c1c(n(cn1)....
4 2FWP Kd = 0.78 uM ICR C9 H14 N3 O9 P [H]/N=C1/[....
70% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 26 families.
1 2FW6 Kd = 1.2 mM CIT C6 H8 O7 C(C(=O)O)C....
2 2FWI - AIR C8 H14 N3 O7 P c1c(n(cn1)....
3 2FWJ - AIR C8 H14 N3 O7 P c1c(n(cn1)....
4 2FWP Kd = 0.78 uM ICR C9 H14 N3 O9 P [H]/N=C1/[....
50% Homology Family (9)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 19 families.
1 2FW6 Kd = 1.2 mM CIT C6 H8 O7 C(C(=O)O)C....
2 2FWI - AIR C8 H14 N3 O7 P c1c(n(cn1)....
3 2FWJ - AIR C8 H14 N3 O7 P c1c(n(cn1)....
4 2FWP Kd = 0.78 uM ICR C9 H14 N3 O9 P [H]/N=C1/[....
5 2NSL Kd = 20.9 uM C2R C9 H14 N3 O9 P c1nc(c(n1[....
6 2NSH - NIA C8 H13 N4 O9 P c1nc(c(n1[....
7 2ATE - NIA C8 H13 N4 O9 P c1nc(c(n1[....
8 2NSJ Kd = 16.3 uM C2R C9 H14 N3 O9 P c1nc(c(n1[....
9 1D7A - AIR C8 H14 N3 O7 P c1c(n(cn1)....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: CIT; Similar ligands found: 4
No: Ligand ECFP6 Tc MDL keys Tc
1 CIT 1 1
2 7QD 0.653846 0.958333
3 HCA 0.576923 0.884615
4 MAH 0.44 0.807692
Ligand no: 2; Ligand: ICR; Similar ligands found: 16
No: Ligand ECFP6 Tc MDL keys Tc
1 ICR 1 1
2 CAR 0.486842 0.861111
3 C5P 0.486842 0.861111
4 C 0.486842 0.861111
5 16B 0.474359 0.851351
6 5HM 0.468354 0.84
7 TKW 0.461538 0.849315
8 U 0.460526 0.830986
9 U5P 0.460526 0.830986
10 5FU 0.454545 0.776316
11 5BU 0.443038 0.776316
12 CNU 0.426829 0.810811
13 2OM 0.419753 0.84507
14 OMP 0.409639 0.833333
15 UP6 0.405063 0.859155
16 BMP 0.4 0.821918
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2FWP; Ligand: CIT; 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: 2fwp.bio1) has 16 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 2FWP; Ligand: CIT; 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: 2fwp.bio1) has 16 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 2FWP; Ligand: CIT; 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: 2fwp.bio1) has 16 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 2FWP; Ligand: CIT; 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: 2fwp.bio1) has 16 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 2FWP; Ligand: ICR; 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: 2fwp.bio1) has 18 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 2FWP; Ligand: ICR; 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: 2fwp.bio1) has 18 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 7; Query (leader) PDB : 2FWP; Ligand: ICR; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 7) in the query (biounit: 2fwp.bio1) has 18 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 8; Query (leader) PDB : 2FWP; Ligand: ICR; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 8) in the query (biounit: 2fwp.bio1) has 18 residues
No: Leader PDB Ligand Sequence Similarity
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