Receptor
PDB id Resolution Class Description Source Keywords
1C3E 2.1 Å EC: 2.1.2.2 NEW INSIGHTS INTO INHIBITOR DESIGN FROM THE CRYSTAL STRUCTUR STUDIES OF E. COLI GAR TRANSFORMYLATE IN COMPLEX WITH BETA-1 0-FORMYL-5,8,10-TRIDEAZAFOLIC ACID. ESCHERICHIA COLI PURINE BIOSYNTHESIS ANTI-CANCER AGENT INHIBITOR COMPLEX TRANSFERASE
Ref.: NEW INSIGHTS INTO INHIBITOR DESIGN FROM THE CRYSTAL STRUCTURE AND NMR STUDIES OF ESCHERICHIA COLI GAR TRANSFORMYLASE IN COMPLEX WITH BETA-GAR AND 10-FORMYL-5,8,10-TRIDEAZAFOLIC ACID. BIOCHEMISTRY V. 38 16783 1999
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
GAR A:221;
B:223;
Valid;
Valid;
none;
none;
submit data
284.16 C7 H13 N2 O8 P C([C@...
NHR A:220;
B:222;
Valid;
Valid;
none;
none;
submit data
482.443 C23 H22 N4 O8 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: GAR; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 GAR 1 1
2 FGR 0.516129 0.932203
Ligand no: 2; Ligand: NHR; Similar ligands found: 6
No: Ligand ECFP6 Tc MDL keys Tc
1 NHR 1 1
2 6DD 0.625 0.913793
3 NHS 0.52 0.877193
4 138 0.440298 0.688312
5 8DM 0.426829 0.660377
6 L37 0.415842 0.881356
Similar Ligands (3D)
Ligand no: 1; Ligand: GAR; Similar ligands found: 64
No: Ligand Similarity coefficient
1 IRN 0.9480
2 AIR 0.9359
3 UP6 0.9197
4 FDQ 0.9195
5 PSU 0.9187
6 U5P 0.9171
7 IR8 0.9165
8 C5P 0.9159
9 C 0.9132
10 DCM 0.9077
11 U 0.9075
12 UMP 0.9071
13 RVP 0.9041
14 RI2 0.9035
15 AHG 0.9018
16 IR9 0.8981
17 AFP 0.8980
18 C2R 0.8970
19 FN5 0.8964
20 AMZ 0.8961
21 H2U 0.8960
22 MZP 0.8953
23 FBP 0.8941
24 DC 0.8925
25 CAR 0.8918
26 UMC 0.8914
27 6PG 0.8907
28 JAA 0.8886
29 DDN 0.8867
30 DU 0.8867
31 16B 0.8859
32 U6M 0.8853
33 DOC 0.8826
34 RUB 0.8807
35 DUS 0.8804
36 16G 0.8782
37 TMP 0.8772
38 BMP 0.8769
39 O7E 0.8767
40 U4S 0.8756
41 S5P 0.8747
42 BMQ 0.8747
43 9XZ 0.8702
44 NUP 0.8695
45 PFU 0.8693
46 SNJ 0.8692
47 CH5 0.8688
48 5BU 0.8687
49 SW4 0.8683
50 NGS 0.8681
51 AMP 0.8673
52 G16 0.8665
53 9L3 0.8637
54 FDM 0.8631
55 TKW 0.8603
56 U2S 0.8598
57 IMP 0.8597
58 U1S 0.8583
59 U3S 0.8580
60 Q8D 0.8575
61 F1X 0.8548
62 M1C 0.8547
63 5IU 0.8542
64 CIL 0.8525
Ligand no: 2; Ligand: NHR; 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
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