Receptor
PDB id Resolution Class Description Source Keywords
1C2T 2.1 Å EC: 2.1.2.2 NEW INSIGHTS INTO INHIBITOR DESIGN FROM THE CRYSTAL STRUCTUR STUDIES OF E. COLI GAR TRANSFORMYLASE 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:223;
B:221;
Valid;
Valid;
none;
none;
submit data
284.16 C7 H13 N2 O8 P C([C@...
NHS A:222;
B:220;
Valid;
Valid;
none;
none;
Ki = 260 nM
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
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: NHS; Similar ligands found: 22
No: Ligand ECFP6 Tc MDL keys Tc
1 NHS 1 1
2 NHR 0.52 0.877193
3 DXZ 0.475728 0.724638
4 DXY 0.475728 0.724638
5 3Y9 0.471154 0.885246
6 9L9 0.463918 0.809524
7 CB3 0.445455 0.870968
8 83A 0.444444 0.857143
9 GHW 0.429907 0.84375
10 LYA 0.428571 0.9
11 GHC 0.422018 0.830769
12 3YA 0.422018 0.870968
13 DZF 0.422018 0.915254
14 DQB 0.415094 0.896552
15 PFG 0.411765 0.84375
16 C2F 0.40708 0.712329
17 DDF 0.405405 0.75
18 21V 0.405405 0.75
19 LYB 0.403509 0.885246
20 3YC 0.401786 0.828125
21 3YG 0.401786 0.84127
22 MEF 0.4 0.675325
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1GAR; Ligand: U89; Similar sites found: 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 P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 1GAR; Ligand: U89; Similar sites found: 35
This union binding pocket(no: 2) in the query (biounit: 1gar.bio1) has 35 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4Z2S NAG 0.03577 0.40705 None
2 4Z2S NDG 0.03577 0.40705 None
3 1GXU 2HP 0.01144 0.42499 2.1978
4 5E5U MLI 0.006585 0.44886 2.83019
5 2Z9I GLY ALA THR VAL 0.01679 0.42632 2.83019
6 4WZ6 ATP 0.04132 0.40573 2.83019
7 3R4S SIA 0.04001 0.40227 2.83019
8 1TLG GAL 0.004722 0.43406 3.2
9 1YQC GLV 0.03282 0.41252 3.52941
10 1G8S MET 0.009089 0.44104 3.77358
11 3B9Q MLI 0.008716 0.4335 3.77358
12 2CBZ ATP 0.005796 0.45466 3.79747
13 2B6N ALA PRO THR 0.02064 0.41846 4.24528
14 1DLL LAT 0.04205 0.40566 4.24528
15 4NAE 1GP 0.002787 0.46761 5.66038
16 1JI0 ATP 0.0391 0.40558 5.66038
17 5C79 PBU 0.03882 0.40421 7.33333
18 3NZ1 3NY 0.02322 0.41415 8.01887
19 4AG5 ADP 0.03054 0.413 8.96226
20 4OUJ LBT 0.01509 0.42819 9.43396
21 4LO2 GAL BGC 0.01912 0.42306 9.90566
22 5FJJ MAN 0.02582 0.40644 10.8491
23 3W9F I3P 0.0284 0.40234 12.7358
24 4PPF FLC 0.0323 0.41417 15.566
25 4TTS 6DD 0.000006767 0.46059 16.5094
26 4LXQ FON 0.00004911 0.47363 16.9811
27 4LXQ TYD 0.00004911 0.47363 16.9811
28 5VYQ FON 0.00008113 0.52773 18.3962
29 2BLN FON 0.000102 0.45563 20.283
30 2BLN U5P 0.000366 0.43803 20.283
31 5UIJ TYD 0.00002812 0.48848 21.2264
32 5VYR B62 0.0001224 0.44895 21.6981
33 5VYR GMP 0.0001224 0.44895 21.6981
34 4YFY 1YJ 0.000006397 0.56122 22.1698
35 1LOJ URI 0.03681 0.41074 28.7356
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