Receptor
PDB id Resolution Class Description Source Keywords
4I74 1.68 Å EC: 3.2.2.1 CRYSTAL STRUCTURE OF THE TRYPANOSOMA BRUCEI INOSINE-ADENOSIN GUANOSINE NUCLEOSIDE HYDROLASE IN COMPLEX WITH COMPOUND UAMA ND ALLOSTERICALLY INHIBITED BY A NI2+ ION TRYPANOSOMA BRUCEI BRUCEI NUCLEOSIDE HYDROLASE OPEN (ALPHABETA) STRUCTURE NH FOLD HYDROLASE-HYDROLASE INHIBITOR COMPLEX
Ref.: STRUCTURES OF PURINE NUCLEOSIDASE FROM TRYPANOSOMA BOUND TO ISOZYME-SPECIFIC TRYPANOCIDALS AND A NOVEL METALORGANIC INHIBITOR ACTA CRYSTALLOGR.,SECT.D V. 69 1553 2013
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
NI A:403;
A:404;
A:406;
A:410;
A:407;
A:405;
A:402;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
none;
none;
none;
submit data
58.693 Ni [Ni+2...
TRS A:409;
Invalid;
none;
submit data
122.143 C4 H12 N O3 C(C(C...
MBY A:408;
Valid;
none;
submit data
297.33 C12 H15 N3 O4 S c1c(c...
CA A:401;
Part of Protein;
none;
submit data
40.078 Ca [Ca+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4I71 1.28 Å EC: 3.2.2.1 CRYSTAL STRUCTURE OF THE TRYPANOSOMA BRUCEI INOSINE-ADENOSIN GUANOSINE NUCLEOSIDE HYDROLASE IN COMPLEX WITH A TRYPANOCIDC OMPOUND TRYPANOSOMA BRUCEI BRUCEI NUCLEOSIDE HYDROLASE OPEN (ALPHABETA) STRUCTURE NH FOLD HYDROLASE-HYDROLASE INHIBITOR COMPLEX
Ref.: STRUCTURES OF PURINE NUCLEOSIDASE FROM TRYPANOSOMA BOUND TO ISOZYME-SPECIFIC TRYPANOCIDALS AND A NOVEL METALORGANIC INHIBITOR ACTA CRYSTALLOGR.,SECT.D V. 69 1553 2013
Members (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 4I71 Ki = 0.9 nM AGV C12 H17 N5 O3 c1c(c2c([n....
2 4I74 - MBY C12 H15 N3 O4 S c1c(c2c(s1....
3 4I73 Ki = 190 nM MBY C12 H15 N3 O4 S c1c(c2c(s1....
4 4I72 Ki = 18 nM UA2 C11 H15 N5 O3 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 1 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: MBY; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 MBY 1 1
2 AGV 0.467532 0.808824
3 IMQ 0.405063 0.857143
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4I71; Ligand: AGV; Similar sites found with APoc: 1
This union binding pocket(no: 1) in the query (biounit: 4i71.bio1) has 21 residues
No: Leader PDB Ligand Sequence Similarity
1 1YOE RIB 33.5404
Pocket No.: 2; Query (leader) PDB : 4I71; Ligand: AGV; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 4i71.bio1) has 21 residues
No: Leader PDB Ligand Sequence Similarity
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