Receptor
PDB id Resolution Class Description Source Keywords
6AR9 2.28 Å EC: 2.-.-.- CRYSTAL STRUCTURE OF HYPOXANTHINE-GUANINE-XANTHINE PHOSPHORYBOSYLTRANFERASE IN COMPLEX WITH [(2-{[2-(2-AMINO-6D IHYDRO-9H-PURIN-9-YL)ETHYL][(E)-2-PHOSPHONOETHENYL]AMINO}EME THYL]PHOSPHONIC ACID TRYPANOSOMA BRUCEI BRUCEI (STRAIN 927/GUTAT10.1) PURINE SALVAGE ACYCLIC NUCLEOSIDE PHOSPHONATES TRANSFERASE
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
3L4 C:301;
D:301;
B:301;
E:301;
F:301;
A:301;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
none;
none;
Ki = 6.54 uM
438.27 C12 H20 N6 O8 P2 c1nc2...
MG D:303;
A:303;
E:302;
E:303;
D:302;
A:302;
C:302;
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
24.305 Mg [Mg+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
6AR9 2.28 Å EC: 2.-.-.- CRYSTAL STRUCTURE OF HYPOXANTHINE-GUANINE-XANTHINE PHOSPHORYBOSYLTRANFERASE IN COMPLEX WITH [(2-{[2-(2-AMINO-6D IHYDRO-9H-PURIN-9-YL)ETHYL][(E)-2-PHOSPHONOETHENYL]AMINO}EME THYL]PHOSPHONIC ACID TRYPANOSOMA BRUCEI BRUCEI (STRAIN 927/GUTAT10.1) PURINE SALVAGE ACYCLIC NUCLEOSIDE PHOSPHONATES TRANSFERASE
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 (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 307 families.
1 6AR9 Ki = 6.54 uM 3L4 C12 H20 N6 O8 P2 c1nc2c(n1C....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 275 families.
1 6AR9 Ki = 6.54 uM 3L4 C12 H20 N6 O8 P2 c1nc2c(n1C....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 212 families.
1 6AR9 Ki = 6.54 uM 3L4 C12 H20 N6 O8 P2 c1nc2c(n1C....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 3L4; Similar ligands found: 11
No: Ligand ECFP6 Tc MDL keys Tc
1 3L4 1 1
2 3L6 0.522727 0.873418
3 3QF 0.51087 0.884615
4 6MS 0.505882 0.884615
5 HA1 0.482759 0.814815
6 AC2 0.46988 0.833333
7 PE2 0.457831 0.740741
8 3L3 0.453608 0.879518
9 45T 0.452632 0.9
10 9YP 0.4375 0.924051
11 GA2 0.413793 0.756098
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 6AR9; Ligand: 3L4; Similar sites found with APoc: 7
This union binding pocket(no: 1) in the query (biounit: 6ar9.bio2) has 20 residues
No: Leader PDB Ligand Sequence Similarity
1 3OZG SSI 34
2 3OZG SSI 34
3 3OZG SSI 34
4 1QK3 5GP 36.0515
5 1QK3 5GP 36.0515
6 1QK3 5GP 36.0515
7 1BZY IMU 43.7788
Pocket No.: 2; Query (leader) PDB : 6AR9; Ligand: 3L4; Similar sites found with APoc: 7
This union binding pocket(no: 2) in the query (biounit: 6ar9.bio2) has 20 residues
No: Leader PDB Ligand Sequence Similarity
1 3OZG SSI 34
2 3OZG SSI 34
3 3OZG SSI 34
4 3OZG SSI 34
5 1QK3 5GP 36.0515
6 1QK3 5GP 36.0515
7 1BZY IMU 43.7788
Pocket No.: 3; Query (leader) PDB : 6AR9; Ligand: 3L4; Similar sites found with APoc: 9
This union binding pocket(no: 3) in the query (biounit: 6ar9.bio1) has 19 residues
No: Leader PDB Ligand Sequence Similarity
1 3OZG SSI 34
2 3OZG SSI 34
3 3OZG SSI 34
4 3OZG SSI 34
5 1QK3 5GP 36.0515
6 1QK3 5GP 36.0515
7 1QK3 5GP 36.0515
8 1BZY IMU 43.7788
9 3ACC 5GP 46.4088
Pocket No.: 4; Query (leader) PDB : 6AR9; Ligand: 3L4; Similar sites found with APoc: 10
This union binding pocket(no: 4) in the query (biounit: 6ar9.bio1) has 14 residues
No: Leader PDB Ligand Sequence Similarity
1 1DQN IMU 32.6087
2 3OZG SSI 34
3 3OZG SSI 34
4 1QK3 5GP 36.0515
5 1QK3 5GP 36.0515
6 1QK3 5GP 36.0515
7 1QK3 5GP 36.0515
8 2JBH 5GP 40
9 2JBH 5GP 40
10 3ACC 5GP 46.4088
Pocket No.: 5; Query (leader) PDB : 6AR9; Ligand: 3L4; Similar sites found with APoc: 4
This union binding pocket(no: 5) in the query (biounit: 6ar9.bio3) has 13 residues
No: Leader PDB Ligand Sequence Similarity
1 1QK3 5GP 36.0515
2 2JBH 5GP 40
3 2JBH 5GP 40
4 3ACC 5GP 46.4088
Pocket No.: 6; Query (leader) PDB : 6AR9; Ligand: 3L4; Similar sites found with APoc: 4
This union binding pocket(no: 6) in the query (biounit: 6ar9.bio3) has 15 residues
No: Leader PDB Ligand Sequence Similarity
1 1QK3 5GP 36.0515
2 2JBH 5GP 40
3 2JBH 5GP 40
4 3ACC 5GP 46.4088
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