Receptor
PDB id Resolution Class Description Source Keywords
6APT 1.8 Å EC: 2.4.2.8 TRYPANOSOMA BRUCEI HYPOXANTHINE GUANINE PHOSPHORIBOSYLTRANSF COMPLEX WITH {[(2S)-3-(2-AMINO-6-OXO-1,6-DIHYDRO-9H-PURIN-9P ROPANE-1,2-DIYL]BIS(OXYETHANE-2,1-DIYL)}BIS(PHOSPHONIC ACI TRYPANOSOMA BRUCEI BRUCEI TRYPANOSOMA BRUCEI PURINE SALVAGE ACYCLIC NUCLEOSIDE BIPHOTRANSFERASE
Ref.: EVALUATION OF THE TRYPANOSOMA BRUCEI 6-OXOPURINE SA PATHWAY AS A POTENTIAL TARGET FOR DRUG DISCOVERY. PLOS NEGL TROP DIS V. 12 06301 2018
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
45T A:301;
B:301;
 Valid;
Valid;
 none;
none;
 Ki = 0.89 uM
441.271 C12 H21 N5 O9 P2 c1nc2...
PEG B:302;
A:302;
 Invalid;
Invalid;
 none;
none;
 submit data
106.12 C4 H10 O3 C(COC...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
6APV 1.99 Å EC: 2.4.2.8 TRYPANOSOMA BRUCEI HYPOXANTHINE GUANINE PHOSPHORIBOSYLTRANSF COMPLEX WITH [(2-{[2-(2-AMINO-6-OXO-1,6-DIHYDRO-9H-PURIN-9-E THYL][(E)-2-PHOSPHONOETHENYL]AMINO}ETHOXY)METHYL]PHOSPHONI TRYPANOSOMA BRUCEI BRUCEI TRYPANOSOMA BRUCEI PURINE SALVAGE ACYCLIC NUCLEOSIDE BIPHOTRANSFERASE
Ref.: EVALUATION OF THE TRYPANOSOMA BRUCEI 6-OXOPURINE SA PATHWAY AS A POTENTIAL TARGET FOR DRUG DISCOVERY. PLOS NEGL TROP DIS V. 12 06301 2018
Members (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 12 families.
1 5KAM Ki = 77.3 uM IMP C10 H13 N4 O8 P c1nc2c(n1[....
2 6APS Ki = 0.22 uM SV2 C11 H19 N5 O9 P2 c1nc2c(n1C....
3 6APU Ki = 13.46 uM 3L6 C12 H22 N7 O4 P c1nc2c(n1C....
4 5JSQ Ki = 21.3 uM 6MS C11 H18 N5 O4 P c1nc2c(n1C....
5 6MXG - XMP C10 H14 N4 O9 P c1[nH+]c2c....
6 6APV Ki = 0.11 uM 3L4 C12 H20 N6 O8 P2 c1nc2c(n1C....
7 6APT Ki = 0.89 uM 45T C12 H21 N5 O9 P2 c1nc2c(n1C....
70% Homology Family (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 11 families.
1 5KAM Ki = 77.3 uM IMP C10 H13 N4 O8 P c1nc2c(n1[....
2 6APS Ki = 0.22 uM SV2 C11 H19 N5 O9 P2 c1nc2c(n1C....
3 6APU Ki = 13.46 uM 3L6 C12 H22 N7 O4 P c1nc2c(n1C....
4 5JSQ Ki = 21.3 uM 6MS C11 H18 N5 O4 P c1nc2c(n1C....
5 6MXG - XMP C10 H14 N4 O9 P c1[nH+]c2c....
6 6APV Ki = 0.11 uM 3L4 C12 H20 N6 O8 P2 c1nc2c(n1C....
7 6APT Ki = 0.89 uM 45T C12 H21 N5 O9 P2 c1nc2c(n1C....
50% Homology Family (24)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 1PZM - 5GP C10 H14 N5 O8 P c1nc2c(n1[....
2 5KAM Ki = 77.3 uM IMP C10 H13 N4 O8 P c1nc2c(n1[....
3 6APS Ki = 0.22 uM SV2 C11 H19 N5 O9 P2 c1nc2c(n1C....
4 6APU Ki = 13.46 uM 3L6 C12 H22 N7 O4 P c1nc2c(n1C....
5 5JSQ Ki = 21.3 uM 6MS C11 H18 N5 O4 P c1nc2c(n1C....
6 6MXG - XMP C10 H14 N4 O9 P c1[nH+]c2c....
7 6APV Ki = 0.11 uM 3L4 C12 H20 N6 O8 P2 c1nc2c(n1C....
8 6APT Ki = 0.89 uM 45T C12 H21 N5 O9 P2 c1nc2c(n1C....
9 4RHY Ki = 1.13 uM 3QG C15 H29 N6 O10 P3 c1nc2c(n1C....
10 4RHX Ki = 1.6 uM 3QF C15 H27 N7 O8 P2 c1nc2c(n1C....
11 1HGX - 5GP C10 H14 N5 O8 P c1nc2c(n1[....
12 1I0L - PRP C5 H13 O14 P3 C([C@@H]1[....
13 1TC2 - PRP C5 H13 O14 P3 C([C@@H]1[....
14 1I0I - PRP C5 H13 O14 P3 C([C@@H]1[....
15 1P19 Kd = 76.8 uM IMP C10 H13 N4 O8 P c1nc2c(n1[....
16 1P18 - PRP C5 H13 O14 P3 C([C@@H]1[....
17 1TC1 ic50 > 2 mM FMB C10 H12 N4 O5 C1=Nc2c(n[....
18 1I14 - PRP C5 H13 O14 P3 C([C@@H]1[....
19 1I13 - PRP C5 H13 O14 P3 C([C@@H]1[....
20 3ACD - IMP C10 H13 N4 O8 P c1nc2c(n1[....
21 3ACC - 5GP C10 H14 N5 O8 P c1nc2c(n1[....
22 1YFZ Ki = 45 uM IMP C10 H13 N4 O8 P c1nc2c(n1[....
23 6D9S - G4P C10 H17 N5 O17 P4 c1nc2c(n1[....
24 6D9R - PRP C5 H13 O14 P3 C([C@@H]1[....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: 45T; Similar ligands found: 12
No: Ligand ECFP6 Tc MDL keys Tc
1 45T 1 1
2 9YP 0.675 0.948052
3 6MS 0.47619 0.883117
4 GA2 0.469136 0.797468
5 3L6 0.460674 0.896104
6 4X2 0.45977 0.909091
7 AC2 0.45679 0.807692
8 3L4 0.452632 0.9
9 3QF 0.43617 0.907895
10 PE2 0.426829 0.759494
11 HA1 0.420455 0.8125
12 TXC 0.404255 0.765432
Similar Ligands (3D)
Ligand no: 1; Ligand: 45T; Similar ligands found: 1
No: Ligand Similarity coefficient
1 WPG 0.8730
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 6APV; Ligand: 3L4; Similar sites found with APoc: 4
This union binding pocket(no: 1) in the query (biounit: 6apv.bio2) has 20 residues
No: Leader PDB Ligand Sequence Similarity
1 4P83 U5P 20.8791
2 3OZG SSI 44.2982
3 3OZG SSI 44.2982
4 3OZG SSI 44.2982
Pocket No.: 2; Query (leader) PDB : 6APV; Ligand: 3L4; Similar sites found with APoc: 4
This union binding pocket(no: 2) in the query (biounit: 6apv.bio2) has 20 residues
No: Leader PDB Ligand Sequence Similarity
1 3OZG SSI 44.2982
2 3OZG SSI 44.2982
3 3OZG SSI 44.2982
4 3OZG SSI 44.2982
Pocket No.: 3; Query (leader) PDB : 6APV; Ligand: 3L4; Similar sites found with APoc: 9
This union binding pocket(no: 3) in the query (biounit: 6apv.bio1) has 25 residues
No: Leader PDB Ligand Sequence Similarity
1 4P86 5GP 22.9508
2 4JLS 3ZE 39.4737
3 4JLS 3ZE 39.4737
4 4JLS 3ZE 39.4737
5 4JLS 3ZE 39.4737
6 3OZG SSI 44.2982
7 3OZG SSI 44.2982
8 3OZG SSI 44.2982
9 3OZG SSI 44.2982
Pocket No.: 4; Query (leader) PDB : 6APV; Ligand: 3L4; Similar sites found with APoc: 9
This union binding pocket(no: 4) in the query (biounit: 6apv.bio1) has 26 residues
No: Leader PDB Ligand Sequence Similarity
1 4P86 5GP 22.9508
2 4JLS 3ZE 39.4737
3 4JLS 3ZE 39.4737
4 4JLS 3ZE 39.4737
5 4JLS 3ZE 39.4737
6 3OZG SSI 44.2982
7 3OZG SSI 44.2982
8 3OZG SSI 44.2982
9 3OZG SSI 44.2982
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