Receptor
PDB id Resolution Class Description Source Keywords
6FD4 1.5 Å EC: 2.4.2.7 CRYSTAL STRUCTURE OF HUMAN APRT-TYR105PHE VARIANT IN COMPLEX ADENINE, PRPP AND MG2+, 14 HOURS POST CRYSTALLIZATION HOMO SAPIENS ROSSMAN FOLD TRANSFERASE
Ref.: STRUCTURAL INSIGHTS INTO THE FORWARD AND REVERSE EN REACTIONS IN HUMAN ADENINE PHOSPHORIBOSYLTRANSFERAS CELL CHEM BIOL V. 25 666 2018
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
MG B:200;
A:200;
 Invalid;
Invalid;
 none;
none;
 submit data
24.305 Mg [Mg+2...
PRP B:201;
A:201;
 Valid;
Valid;
 none;
none;
 submit data
390.07 C5 H13 O14 P3 C([C@...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
6HGS 1.55 Å EC: 2.4.2.7 CRYSTAL STRUCTURE OF HUMAN APRT WILD TYPE IN COMPLEX WITH GM HOMO SAPIENS ROSSMAN FOLD TRANSFERASE
Ref.: STRUCTURAL BASIS FOR SUBSTRATE SELECTIVITY AND NUCL SUBSTITUTION MECHANISMS IN HUMAN ADENINE PHOSPHORIBOSYLTRANSFERASE CATALYZED REACTION. J.BIOL.CHEM. V. 294 11980 2019
Members (13)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 6HGR Ki = 350 uM IMP C10 H13 N4 O8 P c1nc2c(n1[....
2 6FD4 - PRP C5 H13 O14 P3 C([C@@H]1[....
3 6FCL - AMP C10 H14 N5 O7 P c1nc(c2c(n....
4 6FCH - PRP C5 H13 O14 P3 C([C@@H]1[....
5 6FD6 - AMP C10 H14 N5 O7 P c1nc(c2c(n....
6 6HGQ - PRP C5 H13 O14 P3 C([C@@H]1[....
7 1ZN8 - AMP C10 H14 N5 O7 P c1nc(c2c(n....
8 6FD5 - PPV H4 O7 P2 OP(=O)(O)O....
9 1ZN7 - HSX C5 H11 O8 P C([C@@H]1[....
10 6HGS Ki = 170 uM 5GP C10 H14 N5 O8 P c1nc2c(n1[....
11 1ORE - AMP C10 H14 N5 O7 P c1nc(c2c(n....
12 6FCI - PRP C5 H13 O14 P3 C([C@@H]1[....
13 1ZN9 - AMP C10 H14 N5 O7 P c1nc(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 5 families.
1 6HGR Ki = 350 uM IMP C10 H13 N4 O8 P c1nc2c(n1[....
2 6FD4 - PRP C5 H13 O14 P3 C([C@@H]1[....
3 6FCL - AMP C10 H14 N5 O7 P c1nc(c2c(n....
4 6FCH - PRP C5 H13 O14 P3 C([C@@H]1[....
5 6FD6 - AMP C10 H14 N5 O7 P c1nc(c2c(n....
6 6HGQ - PRP C5 H13 O14 P3 C([C@@H]1[....
7 1ZN8 - AMP C10 H14 N5 O7 P c1nc(c2c(n....
8 6FD5 - PPV H4 O7 P2 OP(=O)(O)O....
9 1ZN7 - HSX C5 H11 O8 P C([C@@H]1[....
10 6HGS Ki = 170 uM 5GP C10 H14 N5 O8 P c1nc2c(n1[....
11 1ORE - AMP C10 H14 N5 O7 P c1nc(c2c(n....
12 6FCI - PRP C5 H13 O14 P3 C([C@@H]1[....
13 1ZN9 - AMP C10 H14 N5 O7 P c1nc(c2c(n....
50% Homology Family (18)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 5VJP Ki = 14.9 uM IR9 C6 H15 N O10 P2 C([C@H]1[C....
2 5VJN Ki = 8.7 uM IR8 C6 H15 N O10 P2 C([C@@H]1[....
3 6HGR Ki = 350 uM IMP C10 H13 N4 O8 P c1nc2c(n1[....
4 6FD4 - PRP C5 H13 O14 P3 C([C@@H]1[....
5 6FCL - AMP C10 H14 N5 O7 P c1nc(c2c(n....
6 6FCH - PRP C5 H13 O14 P3 C([C@@H]1[....
7 6FD6 - AMP C10 H14 N5 O7 P c1nc(c2c(n....
8 6HGQ - PRP C5 H13 O14 P3 C([C@@H]1[....
9 1ZN8 - AMP C10 H14 N5 O7 P c1nc(c2c(n....
10 6FD5 - PPV H4 O7 P2 OP(=O)(O)O....
11 1ZN7 - HSX C5 H11 O8 P C([C@@H]1[....
12 6HGS Ki = 170 uM 5GP C10 H14 N5 O8 P c1nc2c(n1[....
13 1ORE - AMP C10 H14 N5 O7 P c1nc(c2c(n....
14 6FCI - PRP C5 H13 O14 P3 C([C@@H]1[....
15 1ZN9 - AMP C10 H14 N5 O7 P c1nc(c2c(n....
16 5YW5 - ADE C5 H5 N5 c1[nH]c2c(....
17 1L1Q - 9DA C6 H6 N4 c1c[nH]c2c....
18 1L1R - PRP C5 H13 O14 P3 C([C@@H]1[....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: PRP; Similar ligands found: 21
No: Ligand ECFP6 Tc MDL keys Tc
1 PRP 1 1
2 RI2 0.695652 0.975
3 PPC 0.615385 0.930233
4 G16 0.588235 0.883721
5 A6P 0.5 0.880952
6 M6D 0.5 0.880952
7 BG6 0.5 0.880952
8 BGP 0.5 0.880952
9 HSX 0.5 0.975
10 M6P 0.5 0.880952
11 G6P 0.5 0.880952
12 AHG 0.5 0.904762
13 RP5 0.5 0.975
14 ABF 0.5 0.975
15 GRF 0.45098 0.745098
16 FDQ 0.425926 0.883721
17 RF5 0.415094 0.863636
18 50A 0.415094 0.863636
19 R1P 0.411765 0.951219
20 GLP 0.410714 0.74
21 4R1 0.410714 0.74
Similar Ligands (3D)
Ligand no: 1; Ligand: PRP; Similar ligands found: 8
No: Ligand Similarity coefficient
1 PCP 0.9849
2 1RB 0.8784
3 7RP 0.8765
4 7RA 0.8712
5 AAM 0.8705
6 P2P 0.8678
7 RMB 0.8657
8 RBZ 0.8635
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 6HGS; Ligand: 5GP; Similar sites found with APoc: 3
This union binding pocket(no: 1) in the query (biounit: 6hgs.bio2) has 49 residues
No: Leader PDB Ligand Sequence Similarity
1 4P83 U5P 29.2135
2 4P83 U5P 29.2135
3 4P83 U5P 29.2135
Pocket No.: 2; Query (leader) PDB : 6HGS; Ligand: 5GP; Similar sites found with APoc: 3
This union binding pocket(no: 2) in the query (biounit: 6hgs.bio2) has 50 residues
No: Leader PDB Ligand Sequence Similarity
1 4P83 U5P 29.2135
2 4P83 U5P 29.2135
3 4P83 U5P 29.2135
Pocket No.: 3; Query (leader) PDB : 6HGS; Ligand: 5GP; Similar sites found with APoc: 3
This union binding pocket(no: 3) in the query (biounit: 6hgs.bio1) has 49 residues
No: Leader PDB Ligand Sequence Similarity
1 4P83 U5P 29.2135
2 4P83 U5P 29.2135
3 4P83 U5P 29.2135
Pocket No.: 4; Query (leader) PDB : 6HGS; Ligand: 5GP; Similar sites found with APoc: 3
This union binding pocket(no: 4) in the query (biounit: 6hgs.bio1) has 50 residues
No: Leader PDB Ligand Sequence Similarity
1 4P83 U5P 29.2135
2 4P83 U5P 29.2135
3 4P83 U5P 29.2135
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