Receptor
PDB id Resolution Class Description Source Keywords
2F62 1.5 Å EC: 2.4.2.6 CRYSTAL STRUCTURE OF NUCLEOSIDE 2-DEOXYRIBOSYLTRANSFERASE FR TRYPANOSOMA BRUCEI AT 1.5 A RESOLUTION WITH (2-ETHYLPHENYL)B OUND TRYPANOSOMA BRUCEI SGPP STRUCTURAL GENOMICS PSI PROTEIN STRUCTURE INITIATIVENUCLEOSIDE 2-DEOXYRIBOSYLTRANSFERASE TRYPANOSOMA BRUCEI SGENOMICS OF PATHOGENIC PROTOZOA CONSORTIUM TRANSFERASE
Ref.: USING FRAGMENT COCKTAIL CRYSTALLOGRAPHY TO ASSIST I DESIGN OF TRYPANOSOMA BRUCEI NUCLEOSIDE 2-DEOXYRIBOSYLTRANSFERASE. J.MED.CHEM. V. 49 5939 2006
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
12M A:401;
B:402;
Valid;
Valid;
none;
none;
submit data
136.191 C9 H12 O CCc1c...
GOL A:462;
B:463;
Invalid;
Invalid;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
SO4 A:461;
B:289;
B:361;
Invalid;
Invalid;
Invalid;
none;
none;
none;
submit data
96.063 O4 S [O-]S...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2F62 1.5 Å EC: 2.4.2.6 CRYSTAL STRUCTURE OF NUCLEOSIDE 2-DEOXYRIBOSYLTRANSFERASE FR TRYPANOSOMA BRUCEI AT 1.5 A RESOLUTION WITH (2-ETHYLPHENYL)B OUND TRYPANOSOMA BRUCEI SGPP STRUCTURAL GENOMICS PSI PROTEIN STRUCTURE INITIATIVENUCLEOSIDE 2-DEOXYRIBOSYLTRANSFERASE TRYPANOSOMA BRUCEI SGENOMICS OF PATHOGENIC PROTOZOA CONSORTIUM TRANSFERASE
Ref.: USING FRAGMENT COCKTAIL CRYSTALLOGRAPHY TO ASSIST I DESIGN OF TRYPANOSOMA BRUCEI NUCLEOSIDE 2-DEOXYRIBOSYLTRANSFERASE. J.MED.CHEM. V. 49 5939 2006
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 6 families.
1 2F62 - 12M C9 H12 O CCc1ccccc1....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 6 families.
1 2F62 - 12M C9 H12 O CCc1ccccc1....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 6 families.
1 2F62 - 12M C9 H12 O CCc1ccccc1....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 12M; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 12M 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2F62; Ligand: 12M; Similar sites found: 8
This union binding pocket(no: 1) in the query (biounit: 2f62.bio1) has 11 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4K39 SAM 0.01727 0.40271 3.10559
2 3FDZ 3PG 0.01315 0.40194 6.21118
3 2CE7 ADP 0.01138 0.40746 7.45342
4 4FBL SPD 0.01269 0.40397 7.45342
5 4DV8 0LX 0.03633 0.40398 8.69565
6 2XOD FMN 0.03069 0.40048 10.084
7 2XN3 ID8 0.009352 0.40083 13.0435
8 3NMV PYV 0.01603 0.40332 18.6335
Pocket No.: 2; Query (leader) PDB : 2F62; Ligand: 12M; 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: 2f62.bio1) has 11 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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