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Receptor
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
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
NI A:403;
A:404;
A:406;
A:407;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
submit data
58.693 Ni [Ni+2...
AGV A:401;
Valid;
none;
Ki = 0.9 nM
279.295 C12 H17 N5 O3 c1c(c...
TRS A:405;
Invalid;
none;
submit data
122.143 C4 H12 N O3 C(C(C...
CA A:402;
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: AGV; Similar ligands found: 15
No: Ligand ECFP6 Tc MDL keys Tc
1 AGV 1 1
2 4F0 0.512821 0.80303
3 TDI 0.512821 0.80303
4 C1Y 0.5 0.80303
5 MBY 0.467532 0.808824
6 2EL 0.465909 0.892308
7 GMD 0.45977 0.875
8 BIG 0.45977 0.779412
9 4CT 0.449438 0.757143
10 3QA 0.444444 0.892308
11 DF9 0.444444 0.84127
12 4EH 0.444444 0.791045
13 HCE 0.430108 0.861538
14 IMQ 0.417722 0.870968
15 JMQ 0.409639 0.838235
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: 23
This union binding pocket(no: 1) in the query (biounit: 4i71.bio1) has 21 residues
No: Leader PDB Ligand Sequence Similarity
1 3GM5 CIT 1.88679
2 5AHO TLA 2.42424
3 6H8S FSZ 2.65781
4 4JIE BMA 2.72727
5 5X3R 7Y3 3.41463
6 4OHU NAD 3.46021
7 4OHU 2TK 3.46021
8 2P1E LAC 3.53698
9 5IXG OTP 3.5503
10 2E40 LGC 3.63636
11 2P9H IPT 4.08922
12 4CUB GAL NAG 4.37158
13 1H0A I3P 4.43038
14 3WIR BGC 4.54545
15 4LHD GLY 4.84848
16 6C74 PC 5.40541
17 2WW2 SWA 5.75758
18 2NNQ T4B 8.39695
19 5GNX BGC 8.48485
20 2ADD SUC 10
21 4P5F AR6 11.2121
22 1YOE RIB 33.5404
23 3MKN DNB 41.7722
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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