Receptor
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
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
KT5 A:510;
B:610;
Valid;
Valid;
none;
none;
Ki = 4 nM
1061.92 C42 H54 F3 N9 O20 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
Ligand no: 1; Ligand: KT5; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 KT5 1 1
2 KT3 1 1
3 KEU 0.495495 0.90625
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1RC0; Ligand: KT5; Similar sites found: 66
This union binding pocket(no: 1) in the query (biounit: 1rc0.bio2) has 31 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1TLG GAL 0.01156 0.40778 None
2 3PA8 621 0.04625 0.40049 None
3 1TKU 5RP 0.04047 0.4047 0.980392
4 3FGZ BEF 0.01769 0.41133 1.5625
5 2F5X ASP 0.01305 0.43002 1.91388
6 1P0Z FLC 0.03625 0.40814 2.29008
7 2AAZ UMP 0.01939 0.40878 2.39234
8 2DVZ GLU 0.02682 0.40535 2.39234
9 5AHS SIN 0.04674 0.40146 2.39234
10 1L5Y BEF 0.01387 0.41566 2.58065
11 3ITA AIC 0.02669 0.4034 2.87081
12 4RDN 6MD 0.04219 0.40266 2.99401
13 2OG2 MLI 0.002572 0.46579 3.34928
14 5FJJ MAN 0.01878 0.45719 3.34928
15 3B9Q MLI 0.00478 0.45471 3.34928
16 2X7I CIT 0.009128 0.42915 3.34928
17 3W9F I3P 0.03363 0.41784 3.34928
18 5H9I XAN 0.04781 0.40169 3.34928
19 4NAE 1GP 0.003279 0.46115 3.55556
20 1D8C SOR 0.02199 0.41606 3.82775
21 1J3I UMP 0.02559 0.40639 3.82775
22 5C79 PBU 0.02055 0.42162 4
23 5MUL BDP 0.03321 0.41123 4.30622
24 4WCX MET 0.02236 0.40361 4.30622
25 1KSK URA 0.03526 0.41037 5.26316
26 5E9H MLI 0.04259 0.40352 5.26316
27 4YDS ATP 0.0449 0.40119 5.70175
28 3B9Z CO2 0.02527 0.42282 5.74163
29 5E5U MLI 0.009709 0.44896 6.2201
30 1Q19 SSC 0.04474 0.40893 6.2201
31 5CDH TLA 0.01171 0.40372 6.2201
32 2OFE NAG 0.03254 0.41004 6.33803
33 4Z2S NDG 0.0458 0.40015 6.33803
34 4Z2S NAG 0.0458 0.40015 6.33803
35 3R4S SIA 0.002704 0.45204 6.69856
36 4EIL UMP 0.02512 0.40317 6.69856
37 2ZQO NGA 0.0262 0.41803 6.92308
38 2Z9I GLY ALA THR VAL 0.02089 0.41937 7.17703
39 3NOJ PYR 0.02823 0.41071 7.17703
40 2ZE3 AKG 0.04225 0.40348 7.17703
41 3JUC PCA 0.03361 0.40542 7.18954
42 5VIT MLI 0.03475 0.40416 7.76173
43 4AG5 ADP 0.03627 0.40836 8.13397
44 1Y2W NAG 0.0202 0.42139 8.4507
45 4LO2 GAL BGC 0.007775 0.4464 8.84354
46 3TY3 GGG 0.0175 0.4252 9.56938
47 2PNZ 5GP 0.03635 0.40767 9.56938
48 3P7G MAN 0.04522 0.40292 9.58904
49 2A9W UMP 0.007444 0.44449 10.5263
50 1JG0 UMP 0.01254 0.43214 10.5263
51 1ZPR UMP 0.02339 0.40839 10.5263
52 1AIQ UMP 0.02389 0.40792 10.5263
53 3P48 DUP 0.02837 0.40054 10.8844
54 2VUZ NAG BMA NAG MAN MAN NAG NAG 0.02139 0.41966 11.6279
55 4G9N NGA 0.004022 0.46698 11.8881
56 5UIJ TYD 0.0000009557 0.54961 16.2679
57 4LXQ FON 0.000000464 0.55511 17.7034
58 4LXQ TYD 0.000000464 0.509 17.7034
59 5VYQ FON 0.000001621 0.44235 18.1818
60 4YFY 1YJ 0.0000002998 0.62066 20.5742
61 4TTS 6DD 0.0000002556 0.5126 23.9234
62 2BLN FON 0.0000006189 0.53319 30.1435
63 2BLN U5P 0.000002344 0.51905 30.1435
64 5VYR B62 0.000004121 0.50984 31.1005
65 5VYR GMP 0.000004121 0.50984 31.1005
66 2CFI ZZZ 0.000004526 0.60439 36.3636
Pocket No.: 2; Query (leader) PDB : 1RC0; Ligand: KT5; Similar sites found: 16
This union binding pocket(no: 2) in the query (biounit: 1rc0.bio1) has 36 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2GMK AMP 0.02743 0.40852 None
2 2CBZ ATP 0.03093 0.41692 0.843882
3 3EXS 5RP 0.03294 0.40271 1.43541
4 2WPB ZZI 0.03311 0.41375 1.91388
5 2AF6 FAD 0.04728 0.40149 2.71318
6 1NX0 ALA LYS ALA ILE ALA 0.03086 0.40588 3.46821
7 4RL4 PPV 0.01454 0.42544 4.78469
8 3LRE ADP 0.03876 0.41486 5.26316
9 1JJ7 ADP 0.04062 0.41389 6.69856
10 5UWQ GNP 0.008604 0.40031 8.13397
11 1YQT ADP 0.04286 0.40944 8.61244
12 1M3U KPL 0.04447 0.40292 11.4833
13 3QXG TLA 0.03531 0.40117 12.4402
14 2BOS GLA GAL GLC NBU 0.03686 0.41194 16.1765
15 3K8L CEX 0.0116 0.43241 17.2249
16 1LOB MMA 0.03922 0.40585 36.5385
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