CRYSTAL STRUCTURE OF PTERIDINE REDUCTASE 1 (PTR1) FROM TRYPA BRUCEI IN TERNARY COMPLEX WITH COFACTOR (NADP+) AND INHIBITA MINO-6-(4-METHOXYPHENYL)-4-OXO-4,7-DIHYDRO-3H-PYRROLO[2,3-D] PYRIMIDINE-5-CARBONITRILE (DX8)
PDB id Source Resolution
3JQE 2.0 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
DX8 Valid Ki =  0.36 uM   launch gocavviewer-lite   281.269
C14 H11 N5 O2
 COc1ccc(cc1)c2c(c3c([nH]2)N=C(NC3=O)N)C#N

STRUCTURE-BASED DESIGN OF PTERIDINE REDUCTASE INHIB TARGETING AFRICAN SLEEPING SICKNESS AND THE LEISHMA J.MED.CHEM. V. 53 221 2010

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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