Receptor
PDB id Resolution Class Description Source Keywords
5J9F 2.1 Å EC: 2.1.2.2 HUMAN GAR TRANSFORMYLASE IN COMPLEX WITH GAR AND (4-{[2-(2-A OXO-4,7-DIHYDRO-3H-PYRROLO[2,3-D]PYRIMIDIN-6-YL)ETHYL]AMINOL -GLUTAMIC ACID (AGF183) HOMO SAPIENS GAR TRANSFORMYLASE ANTIFOLATE LIGASE-LIGASE INHIBITOR COMP
Ref.: TUMOR TARGETING WITH NOVEL 6-SUBSTITUTED PYRROLO [2 PYRIMIDINE ANTIFOLATES WITH HETEROATOM BRIDGE SUBST VIA CELLULAR UPTAKE BY FOLATE RECEPTOR ALPHA AND TH PROTON-COUPLED FOLATE TRANSPORTER AND INHIBITION OF PURINE NUCLEOTIDE BIOSYNTHESIS. J.MED.CHEM
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
GAR A:1101;
Valid;
none;
submit data
284.16 C7 H13 N2 O8 P C([C@...
83A A:1102;
Valid;
none;
Ki = 59 nM
442.425 C20 H22 N6 O6 c1cc(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1RC0 2.05 Å EC: 2.1.2.2 HUMAN GAR TFASE COMPLEX STRUCTURE WITH POLYGLUTAMATED 10- (TRIFLUOROACETYL)-5,10-DIDEAZAACYCLIC-5,6,7,8- T ETRAHYDROFOLIC ACID HOMO SAPIENS PROTEIN-COFACTOR ANALOGUE COMPLEX TRANSFERASE
Ref.: HUMAN GAR TFASE COMPLEX STRUCTURE TO BE PUBLISHED
Members (23)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 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....
70% Homology Family (23)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 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....
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: 83A; Similar ligands found: 35
No: Ligand ECFP6 Tc MDL keys Tc
1 83A 1 1
2 3Y9 0.706522 0.9375
3 3YC 0.642857 0.880597
4 3YG 0.61 0.893939
5 3YB 0.584158 0.880597
6 3YF 0.584158 0.893939
7 3YD 0.57732 0.892308
8 3YE 0.57732 0.892308
9 FGD 0.504854 0.904762
10 9L9 0.489796 0.757143
11 DZF 0.472222 0.936508
12 LYA 0.45283 0.952381
13 LYB 0.451327 0.9375
14 THG 0.45045 0.826087
15 1YJ 0.45045 0.826087
16 FOL 0.445455 0.921875
17 NHS 0.444444 0.857143
18 28Z 0.443478 0.923077
19 29D 0.443478 0.923077
20 3TZ 0.443478 0.880597
21 29C 0.443478 0.923077
22 C2F 0.442478 0.74026
23 DHF 0.440367 0.826087
24 FFO 0.438596 0.77027
25 G71 0.429825 0.880597
26 GHC 0.419643 0.777778
27 DXY 0.418182 0.706667
28 DXZ 0.418182 0.706667
29 CB3 0.417391 0.811594
30 THF 0.417391 0.727273
31 G94 0.417391 0.893939
32 3YA 0.40708 0.838235
33 FON 0.40678 0.77027
34 GHW 0.401786 0.788732
35 04J 0.4 0.84375
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: 83A; 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 : 1RC0; Ligand: KT5; 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: 1rc0.bio2) has 31 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 1RC0; Ligand: KT5; Similar sites found with APoc: 1
This union binding pocket(no: 2) in the query (biounit: 1rc0.bio1) has 36 residues
No: Leader PDB Ligand Sequence Similarity
1 6V2T FOL 36.3636
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