Receptor
PDB id Resolution Class Description Source Keywords
1KIC 1.6 Å EC: 3.2.2.1 INOSINE-ADENOSINE-GUANOSINE PREFERRING NUCLEOSIDE HYDROLASE FROM TRYPANOSOMA VIVAX: ASP10ALA MUTANT IN COMPLEX WITH I NOSINE TRYPANOSOMA VIVAX ROSSMANN-FOLD-LIKE MOTIF HYDROLASE
Ref.: ENZYME-SUBSTRATE INTERACTIONS IN THE PURINE-SPECIFIC NUCLEOSIDE HYDROLASE FROM TRYPANOSOMA VIVAX. J.BIOL.CHEM. V. 277 15938 2002
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CA A:328;
B:328;
Part of Protein;
Part of Protein;
none;
none;
submit data
40.078 Ca [Ca+2...
NI A:701;
Part of Protein;
none;
submit data
58.693 Ni [Ni+2...
NOS A:801;
A:803;
A:804;
B:802;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
submit data
268.226 C10 H12 N4 O5 c1nc2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3EPW 1.3 Å EC: 3.2.2.1 CRYSTAL STRUCTURE OF TRYPANOSOMA VIVAX NUCLEOSIDE HYDROLASE WITH THE INHIBITOR (2R,3R,4S)-1-[(4-HYDROXY-5H-PYRROLO[3,2-D ]PYRIMIDIN-7-YL)METHYL]-2-(HYDROXYMETHYL)PYRROLIDIN-3,4-DI TRYPANOSOMA VIVAX ROSSMANN FOLD ACTIVE SITE LOOPS AROMATIC STACKING HYDROLA
Ref.: CRYSTAL STRUCTURES OF T. VIVAX NUCLEOSIDE HYDROLASE COMPLEX WITH NEW POTENT AND SPECIFIC INHIBITORS. BIOCHIM.BIOPHYS.ACTA V.1794 953 2009
Members (9)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 3B9G Ki = 19 uM IMH C11 H14 N4 O4 c1c(c2c([n....
2 3EPW Ki = 4.4 nM JMQ C12 H16 N4 O4 c1c(c2c([n....
3 2FF1 Ki = 6.2 nM IMH C11 H14 N4 O4 c1c(c2c([n....
4 1KIC - NOS C10 H12 N4 O5 c1nc2c(n1[....
5 1R4F - AD3 C11 H14 N4 O4 c1cnc(c2c1....
6 1KIE - AD3 C11 H14 N4 O4 c1cnc(c2c1....
7 3EPX Ki = 10.8 nM IMQ C15 H18 N2 O3 c1cc2cccnc....
8 1HP0 Ki = 0.2 uM AD3 C11 H14 N4 O4 c1cnc(c2c1....
9 2FF2 Ki = 6.2 nM IMH C11 H14 N4 O4 c1c(c2c([n....
70% Homology Family (13)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 3B9G Ki = 19 uM IMH C11 H14 N4 O4 c1c(c2c([n....
2 3EPW Ki = 4.4 nM JMQ C12 H16 N4 O4 c1c(c2c([n....
3 2FF1 Ki = 6.2 nM IMH C11 H14 N4 O4 c1c(c2c([n....
4 1KIC - NOS C10 H12 N4 O5 c1nc2c(n1[....
5 1R4F - AD3 C11 H14 N4 O4 c1cnc(c2c1....
6 1KIE - AD3 C11 H14 N4 O4 c1cnc(c2c1....
7 3EPX Ki = 10.8 nM IMQ C15 H18 N2 O3 c1cc2cccnc....
8 1HP0 Ki = 0.2 uM AD3 C11 H14 N4 O4 c1cnc(c2c1....
9 2FF2 Ki = 6.2 nM IMH C11 H14 N4 O4 c1c(c2c([n....
10 4I71 Ki = 0.9 nM AGV C12 H17 N5 O3 c1c(c2c([n....
11 4I74 - MBY C12 H15 N3 O4 S c1c(c2c(s1....
12 4I73 Ki = 190 nM MBY C12 H15 N3 O4 S c1c(c2c(s1....
13 4I72 Ki = 18 nM UA2 C11 H15 N5 O3 c1c(c2c([n....
50% Homology Family (13)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 3B9G Ki = 19 uM IMH C11 H14 N4 O4 c1c(c2c([n....
2 3EPW Ki = 4.4 nM JMQ C12 H16 N4 O4 c1c(c2c([n....
3 2FF1 Ki = 6.2 nM IMH C11 H14 N4 O4 c1c(c2c([n....
4 1KIC - NOS C10 H12 N4 O5 c1nc2c(n1[....
5 1R4F - AD3 C11 H14 N4 O4 c1cnc(c2c1....
6 1KIE - AD3 C11 H14 N4 O4 c1cnc(c2c1....
7 3EPX Ki = 10.8 nM IMQ C15 H18 N2 O3 c1cc2cccnc....
8 1HP0 Ki = 0.2 uM AD3 C11 H14 N4 O4 c1cnc(c2c1....
9 2FF2 Ki = 6.2 nM IMH C11 H14 N4 O4 c1c(c2c([n....
10 4I71 Ki = 0.9 nM AGV C12 H17 N5 O3 c1c(c2c([n....
11 4I74 - MBY C12 H15 N3 O4 S c1c(c2c(s1....
12 4I73 Ki = 190 nM MBY C12 H15 N3 O4 S c1c(c2c(s1....
13 4I72 Ki = 18 nM UA2 C11 H15 N5 O3 c1c(c2c([n....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: NOS; Similar ligands found: 13
No: Ligand ECFP6 Tc MDL keys Tc
1 NOS 1 1
2 IMP 0.724638 0.835616
3 IDP 0.675676 0.849315
4 SNI 0.646154 0.953846
5 SIB 0.604938 0.833333
6 GMP 0.549296 0.940298
7 6SW 0.518519 0.819444
8 DI 0.463415 0.766234
9 13A 0.453333 0.7625
10 CFE 0.447368 0.909091
11 XTS 0.445946 0.910448
12 5GP 0.406977 0.813333
13 G 0.406977 0.813333
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3EPW; Ligand: JMQ; Similar sites found: 12
This union binding pocket(no: 1) in the query (biounit: 3epw.bio1) has 23 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4G8R 96P 0.02808 0.40638 1.47929
2 2ZE3 AKG 0.02753 0.40329 2.18182
3 2E40 LGC 0.0282 0.40207 2.36686
4 4QB6 GCU XYP 0.008353 0.40913 3.04878
5 5LOF MAL 0.01934 0.40139 3.84615
6 4AMF ACP 0.02319 0.40862 4.43787
7 2P1E LAC 0.00391 0.45368 5.6213
8 3ALT MLB 0.006781 0.43776 7.00637
9 4ANW O92 0.009695 0.40442 8.28402
10 4P5F AR6 0.00005287 0.47751 12.426
11 3MKN DNB 0.00000001159 0.59454 33.2278
12 1YOE RIB 0.00000000006468 0.61101 38.1988
Pocket No.: 2; Query (leader) PDB : 3EPW; Ligand: JMQ; 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: 3epw.bio1) has 20 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Feedback