Receptor
PDB id Resolution Class Description Source Keywords
1JKX 1.6 Å EC: 2.1.2.2 UNEXPECTED FORMATION OF AN EPOXIDE-DERIVED MULTISUBSTRATE AD INHIBITOR ON THE ACTIVE SITE OF GAR TRANSFORMYLASE ESCHERICHIA COLI PURINE BIOSYNTHESIS ANTI-CANCER AGENT ENZYME-ASSEMBLED MULTISUBSTRATE ADDUCT INHIBITOR COMPLEX TRANSFERASE
Ref.: UNEXPECTED FORMATION OF AN EPOXIDE-DERIVED MULTISUB ADDUCT INHIBITOR ON THE ACTIVE SITE OF GAR TRANSFOR BIOCHEMISTRY V. 40 13538 2001
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
138 A:1221;
B:2221;
C:3221;
D:4221;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
Ki = 20 uM
752.62 C30 H37 N6 O15 P c1cc(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1GAR 1.96 Å EC: 2.1.2.2 TOWARDS STRUCTURE-BASED DRUG DESIGN: CRYSTAL STRUCTURE OF A MULTISUBSTRATE ADDUCT COMPLEX OF GLYCINAMIDE R IBONUCLEOTIDE TRANSFORMYLASE AT 1.96 ANGSTROMS RESOLUTION ESCHERICHIA COLI TRANSFERASE (FORMYL)
Ref.: TOWARDS STRUCTURE-BASED DRUG DESIGN: CRYSTAL STRUCTURE OF A MULTISUBSTRATE ADDUCT COMPLEX OF GLYCINAMIDE RIBONUCLEOTIDE TRANSFORMYLASE AT 1.96 A RESOLUTION. J.MOL.BIOL. V. 249 153 1995
Members (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 1GAR Ki = 100 pM U89 C27 H38 N7 O12 P S c1cc(ccc1C....
2 1JKX Ki = 20 uM 138 C30 H37 N6 O15 P c1cc(ccc1C....
3 1C3E - NHR C23 H22 N4 O8 c1cc(ccc1[....
4 1CDE - GAR C7 H13 N2 O8 P C([C@@H]1[....
5 1C2T Ki = 260 nM NHS C23 H22 N4 O8 c1cc(ccc1[....
70% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 1GAR Ki = 100 pM U89 C27 H38 N7 O12 P S c1cc(ccc1C....
2 1JKX Ki = 20 uM 138 C30 H37 N6 O15 P c1cc(ccc1C....
3 1C3E - NHR C23 H22 N4 O8 c1cc(ccc1[....
4 1CDE - GAR C7 H13 N2 O8 P C([C@@H]1[....
5 1C2T Ki = 260 nM NHS C23 H22 N4 O8 c1cc(ccc1[....
50% Homology Family (28)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 4ZYY Ki = 9 nM 3YC C20 H23 N5 O6 S c1c(csc1CC....
2 4ZYU Ki = 1067 nM 3YA C22 H24 N4 O6 S c1cc(ccc1C....
3 4ZZ1 Ki = 13 nM 3YF C19 H21 N5 O6 S c1c(csc1C(....
4 1RBM Ki = 4 nM KT5 C42 H54 F3 N9 O20 c1cc(ccc1[....
5 1RBQ - KEU C22 H30 F3 N5 O8 c1cc(ccc1[....
6 4EW3 Ki = 0.18 uM DXZ C21 H27 N5 O6 S CS[C@H](CC....
7 4EW2 - DXY C21 H27 N5 O6 S CS[C@@H](C....
8 4ZYT Ki = 17 nM 3Y9 C22 H25 N5 O6 c1cc(ccc1C....
9 1RC1 - KT3 C32 H40 F3 N7 O14 c1cc(ccc1[....
10 1RBY - KEU C22 H30 F3 N5 O8 c1cc(ccc1[....
11 4ZYW Ki = 68 nM G94 C19 H21 N5 O6 S c1cc(sc1CC....
12 4ZZ3 Ki = 1000 nM 4DW C20 H19 N5 O6 c1cc(ccc1C....
13 4ZYZ Ki = 67 nM 3YD C18 H25 N5 O6 c1c([nH]c2....
14 1MEN - GAR C7 H13 N2 O8 P C([C@@H]1[....
15 1RC0 Ki = 4 nM KT5 C42 H54 F3 N9 O20 c1cc(ccc1[....
16 4ZYX Ki = 7 nM 3YB C20 H23 N5 O6 S c1c(csc1C(....
17 4ZZ0 Ki = 99 nM 3YE C19 H27 N5 O6 c1c([nH]c2....
18 4ZZ2 Ki = 9.1 nM 3YG C19 H21 N5 O6 S c1c(csc1CC....
19 1ZLY - GRF C5 H12 N O7 P C([C@@H]1[....
20 5J9F Ki = 59 nM 83A C20 H22 N6 O6 c1cc(ccc1C....
21 1NJS Ki = 15 nM KEU C22 H30 F3 N5 O8 c1cc(ccc1[....
22 1RBZ Ki = 4 nM KT5 C42 H54 F3 N9 O20 c1cc(ccc1[....
23 4ZYV Ki = 22 nM G71 C20 H23 N5 O6 S c1cc(sc1CC....
24 1GAR Ki = 100 pM U89 C27 H38 N7 O12 P S c1cc(ccc1C....
25 1JKX Ki = 20 uM 138 C30 H37 N6 O15 P c1cc(ccc1C....
26 1C3E - NHR C23 H22 N4 O8 c1cc(ccc1[....
27 1CDE - GAR C7 H13 N2 O8 P C([C@@H]1[....
28 1C2T Ki = 260 nM NHS C23 H22 N4 O8 c1cc(ccc1[....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: 138; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 138 1 1
2 6DD 0.470149 0.708861
3 NHR 0.440298 0.688312
Similar Ligands (3D)
Ligand no: 1; Ligand: 138; Similar ligands found: 0
No: Ligand Similarity coefficient
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1GAR; Ligand: U89; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 1gar.bio1) has 33 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 1GAR; Ligand: U89; 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: 1gar.bio1) has 35 residues
No: Leader PDB Ligand Sequence Similarity
APoc FAQ
Feedback