Receptor
PDB id Resolution Class Description Source Keywords
2MAS 2.3 Å EC: 3.2.2.1 PURINE NUCLEOSIDE HYDROLASE WITH A TRANSITION STATE INHIBITOR CRITHIDIA FASCICULATA PURINE NUCLEOSIDE HYDROLASE INOSINE URIDINE IU-NH HYDROLASE PURINE NUCLEOSIDASE
Ref.: TRYPANOSOMAL NUCLEOSIDE HYDROLASE. A NOVEL MECHANISM FROM THE STRUCTURE WITH A TRANSITION-STATE INHIBITOR. BIOCHEMISTRY V. 37 6277 1998
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CA A:316;
B:316;
C:316;
D:316;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
submit data
40.078 Ca [Ca+2...
PIR A:400;
B:400;
C:400;
D:400;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
Kd = 30 nM
224.256 C11 H16 N2 O3 c1cc(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2MAS 2.3 Å EC: 3.2.2.1 PURINE NUCLEOSIDE HYDROLASE WITH A TRANSITION STATE INHIBITOR CRITHIDIA FASCICULATA PURINE NUCLEOSIDE HYDROLASE INOSINE URIDINE IU-NH HYDROLASE PURINE NUCLEOSIDASE
Ref.: TRYPANOSOMAL NUCLEOSIDE HYDROLASE. A NOVEL MECHANISM FROM THE STRUCTURE WITH A TRANSITION-STATE INHIBITOR. BIOCHEMISTRY V. 37 6277 1998
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 2MAS Kd = 30 nM PIR C11 H16 N2 O3 c1cc(ccc1[....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 2MAS Kd = 30 nM PIR C11 H16 N2 O3 c1cc(ccc1[....
50% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 2MAS Kd = 30 nM PIR C11 H16 N2 O3 c1cc(ccc1[....
2 1YOE - RIB C5 H10 O5 C([C@@H]1[....
3 3G5I - DNB C11 H17 N3 O3 c1cc(c(cc1....
4 3MKN Ki = 76 uM DNB C11 H17 N3 O3 c1cc(c(cc1....
5 3B9X - NOS C10 H12 N4 O5 c1nc2c(n1[....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: PIR; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 PIR 1 1
2 DNB 0.55102 0.954545
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2MAS; Ligand: PIR; Similar sites found: 10
This union binding pocket(no: 1) in the query (biounit: 2mas.bio1) has 19 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1SVK ALF GDP 0.01934 0.4007 1.91083
2 2WL9 MBD 0.008836 0.42313 2.29508
3 4TWP AXI 0.04229 0.40975 3.32103
4 3P7G MAN 0.01167 0.41396 3.42466
5 5IXJ THR 0.03093 0.40055 4.77707
6 4AQL TXC 0.006289 0.40735 5.09554
7 1Z45 GAL 0.02122 0.40046 5.73248
8 5VZ0 ADP 0.005703 0.40716 7.00637
9 2IBZ SMA 0.01243 0.40273 12.5984
10 4P5F AR6 0.00001122 0.47653 14.0127
Pocket No.: 2; Query (leader) PDB : 2MAS; Ligand: PIR; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 2mas.bio1) has 18 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 2MAS; Ligand: PIR; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 2mas.bio1) has 18 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 2MAS; Ligand: PIR; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 2mas.bio1) has 19 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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