Receptor
PDB id Resolution Class Description Source Keywords
1KIE 2 Å EC: 3.2.2.1 INOSINE-ADENOSINE-GUANOSINE PREFERRING NUCLEOSIDE HYDROLASE FROM TRYPANOSOMA VIVAX: ASP10ALA MUTANT IN COMPLEX WITH 3- D EAZA-ADENOSINE 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
AD3 A:801;
B:802;
Valid;
Valid;
none;
none;
submit data
266.253 C11 H14 N4 O4 c1cnc...
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...
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: AD3; Similar ligands found: 15
No: Ligand ECFP6 Tc MDL keys Tc
1 AD3 1 1
2 1DA 0.514706 1
3 XYA 0.5 1
4 RAB 0.5 1
5 ADN 0.5 1
6 6CR 0.458333 0.910448
7 2FA 0.450704 0.924242
8 MZR 0.447761 0.859375
9 GMP 0.421053 0.882353
10 RFZ 0.416667 0.818182
11 TBN 0.414286 0.983607
12 26A 0.410959 0.893939
13 5ID 0.402778 0.923077
14 5N5 0.402778 0.967742
15 SGV 0.4 0.967742
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
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