STRUCTURE OF PTERIDINE REDUCTASE 1 (PTR1) FROM TRYPANOSOMA B TERNARY COMPLEX WITH COFACTOR (NADP+) AND INHIBITOR (DDD000
PDB id Source Resolution
3GN2 1.6 angstroms
Ligand Information
Ligand Validity Binding
Data		 Ligand
Warnings		 Eolus Viewer
(click picture
to launch)		 Chemaxon
Viewer		 Molecular
Weight
(Da)		 Formula SMILES
ACT Invalid            
NAP Valid submit data   launch gocavviewer-lite   743.405
C21 H28 N7 O17 P3
 c1cc(c[n+](c1)[C@H]2[C@@H]([C@@H]([C@H](O2)CO[P@@](=O)([O-])O[P@](=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)OP(=O)(O)O)O)O)O)C(=O)N
AX8 Valid Ki =  0.4 uM   launch gocavviewer-lite   292.163
C14 H11 Cl2 N3
 c1ccc2c(c1)nc(n2Cc3ccc(c(c3)Cl)Cl)N

ONE SCAFFOLD, THREE BINDING MODES: NOVEL AND SELECT PTERIDINE REDUCTASE 1 INHIBITORS DERIVED FROM FRAGM DISCOVERED BY VIRTUAL SCREENING. J.MED.CHEM. V. 52 4454 2009

More Information
External References
PDB
Pubmed
Biounit Downloads
This PDB
This Family
This Class
Comma Separated Files
This PDB
This Family
This Class
Download BindingMOAD
90% Homology Family

The Class containing this family consists of a total of 2 families.
Leader:    2WD7
PTERIDINE REDUCTASE 1 (PTR1) FROM TRYPANOSOMA
BRUCEI IN COMPLEX WITH NADP AND DDD00066750
PDB id Binding data Representative ligand
2WD7 Ki = 0.0070 uM VGD
2C7V Ki = 152.0 nM MTX
2VZ0 Ki = 9.8 nM D64
2WD8 Kd = 10.6 uM VGF
3BMN Ki > 35.0 uM AX3
3BMO Ki = 5.4 uM AX4
3BMQ Ki = 3.2 uM AX5
3GN1 Ki = 288.0 uM AX7
3GN2 Ki = 0.4 uM AX8
3JQ6 Ki = 3.3 uM DX1
3JQ7 Ki = 1.2 uM DX2
3JQ8 Ki > 35.0 uM DX3
3JQ9 Ki = 0.4 uM AX1
3JQA   NAP
3JQB Ki = 0.96 uM DX6
3JQC Ki = 3.9 uM JU2
3JQD Ki = 0.71 uM DX7
3JQE Ki = 0.36 uM DX8
3JQF   AX2
3JQG Ki = 18.0 uM AX6
3MCV Ki = 70.0 nM MCV