Receptor
PDB id Resolution Class Description Source Keywords
2F67 1.6 Å EC: 2.4.2.6 CRYSTAL STRUCTURE OF NUCLEOSIDE 2-DEOXYRIBOSYLTRANSFERASE FR TRYPANOSOMA BRUCEI AT 1.6 A RESOLUTION WITH BENZO[CD]INDOL-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
12B A:382;
B:372;
Valid;
Valid;
none;
none;
submit data
169.179 C11 H7 N O c1cc2...
GOL A:372;
B:382;
Invalid;
Invalid;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
SO4 A:361;
A:381;
B:371;
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
2F67 1.6 Å EC: 2.4.2.6 CRYSTAL STRUCTURE OF NUCLEOSIDE 2-DEOXYRIBOSYLTRANSFERASE FR TRYPANOSOMA BRUCEI AT 1.6 A RESOLUTION WITH BENZO[CD]INDOL-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 2F67 - 12B C11 H7 N O c1cc2cccc3....
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 2F67 - 12B C11 H7 N O c1cc2cccc3....
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 2F67 - 12B C11 H7 N O c1cc2cccc3....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 12B; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 12B 1 1
2 18N 0.512195 0.724138
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2F67; Ligand: 12B; Similar sites found: 27
This union binding pocket(no: 1) in the query (biounit: 2f67.bio1) has 11 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3RET PYR 0.004375 0.44286 None
2 3RET SAL 0.004375 0.44286 None
3 4OCV ANP 0.009995 0.42063 2.48447
4 2CXS F6P 0.02949 0.4019 2.48447
5 4QOM PYG 0.02666 0.40098 2.48447
6 5K21 6QF 0.007331 0.41895 2.83688
7 1VEM GLC GLC 0.02605 0.41329 3.10559
8 4K39 SAM 0.01664 0.4038 3.10559
9 4ZU3 4SD 0.01114 0.40198 3.10559
10 1YNH SUO 0.02561 0.41044 3.72671
11 5BNS 4VM 0.03854 0.40317 4.34783
12 4OCJ NDG 0.026 0.41486 5.59006
13 1XAJ CRB 0.03567 0.41404 5.59006
14 3CTL S6P 0.02161 0.40048 5.59006
15 5HGR 45D 0.02523 0.41675 7.45342
16 2CE7 ADP 0.01231 0.40545 7.45342
17 4O4K 2PK 0.004871 0.45155 8.07453
18 3SXN COA 0.02587 0.40037 8.07453
19 4DOO DAO 0.01037 0.41924 8.69565
20 4DV8 0LX 0.03582 0.40521 8.69565
21 2Q8Z NUP 0.02315 0.40488 9.93789
22 4GQB 0XU 0.01576 0.41653 10.559
23 1XQP 8HG 0.02092 0.405 10.559
24 3B20 NAD 0.04044 0.40412 12.4224
25 4LS7 1X9 0.0111 0.41068 16.7702
26 1A27 NAP 0.03639 0.40506 16.7702
27 3NMV PYV 0.01703 0.4016 18.6335
Pocket No.: 2; Query (leader) PDB : 2F67; Ligand: 12B; 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: 2f67.bio1) has 11 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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