Receptor
PDB id Resolution Class Description Source Keywords
1DDR 2.45 Å EC: 1.5.1.3 MOLECULE: DIHYDROFOLATE REDUCTASE (E.C.1.5.1.3) COMPLEXED WI METHOTREXATE AND UREA ESCHERICHIA COLI OXIDO-REDUCTASE
Ref.: THE EFFECT OF DENATURANTS ON PROTEIN STRUCTURE. PROTEIN SCI. V. 6 1727 1997
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CA B:203;
Invalid;
none;
submit data
40.078 Ca [Ca+2...
CL A:201;
B:202;
Invalid;
Invalid;
none;
none;
submit data
35.453 Cl [Cl-]
MTX A:200;
B:200;
Valid;
Valid;
none;
none;
submit data
454.439 C20 H22 N8 O5 CN(Cc...
URE A:211;
A:212;
A:213;
B:214;
B:215;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
submit data
60.055 C H4 N2 O C(=O)...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2DRC 1.9 Å EC: 1.5.1.3 INVESTIGATION OF THE FUNCTIONAL ROLE OF TRYPTOPHAN-22 IN ESCHERICHIA COLI DIHYDROFOLATE REDUCTASE BY SITE-DIRECTED M UTAGENESIS ESCHERICHIA COLI OXIDOREDUCTASE
Ref.: INVESTIGATION OF THE FUNCTIONAL ROLE OF TRYPTOPHAN-22 IN ESCHERICHIA COLI DIHYDROFOLATE REDUCTASE BY SITE-DIRECTED MUTAGENESIS. BIOCHEMISTRY V. 30 11092 1991
Members (65)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 26 families.
1 4QLG - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
2 4RGC - FOL C19 H19 N7 O6 c1cc(ccc1C....
3 1RB2 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
4 1DRB - MTX C20 H22 N8 O5 CN(Cc1cnc2....
5 1RA9 Kd = 24 uM NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
6 3QYL Ki = 1 uM 7ME C9 H14 N4 CC1CCc2c(n....
7 1RA1 Kd = 24 uM NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
8 1RX6 - DDF C21 H25 N5 O6 c1cc(ccc1C....
9 1JOM - FFO C20 H23 N7 O7 c1cc(ccc1C....
10 1RG7 Kd = 0.7 nM MTX C20 H22 N8 O5 CN(Cc1cnc2....
11 1DDS - MTX C20 H22 N8 O5 CN(Cc1cnc2....
12 2D0K Kd = 9.51 uM FOL C19 H19 N7 O6 c1cc(ccc1C....
13 1DRA - MTX C20 H22 N8 O5 CN(Cc1cnc2....
14 1DRH Kd = 24 uM NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
15 4QLF - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
16 1RH3 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
17 1RA8 - FOL C19 H19 N7 O6 c1cc(ccc1C....
18 1DHJ Kd = 281 nM MTX C20 H22 N8 O5 CN(Cc1cnc2....
19 4PTJ - FOL C19 H19 N7 O6 c1cc(ccc1C....
20 1RC4 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
21 1RX3 - MTX C20 H22 N8 O5 CN(Cc1cnc2....
22 2ANQ ic50 = 0.075 uM C1A C14 H22 N8 S2 Cc1cc(c(cc....
23 1DYH - DZF C20 H20 N6 O6 c1cc(ccc1C....
24 1RX9 Kd = 24 uM NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
25 4PSY - FOL C19 H19 N7 O6 c1cc(ccc1C....
26 4KJJ - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
27 3DRC Kd = 0.7 nM MTX C20 H22 N8 O5 CN(Cc1cnc2....
28 1DDR - MTX C20 H22 N8 O5 CN(Cc1cnc2....
29 3QYO Ki = 7 uM Q24 C8 H8 N4 c1ccc2c(c1....
30 6DFR Kd = 24 uM NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
31 1JOL - FFO C20 H23 N7 O7 c1cc(ccc1C....
32 4P68 - MTX C20 H22 N8 O5 CN(Cc1cnc2....
33 1RX1 Kd = 24 uM NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
34 1TDR - MTX C20 H22 N8 O5 CN(Cc1cnc2....
35 3OCH - 2MX C49 H62 N18 O8 CN(Cc1cnc2....
36 1RX4 - DDF C21 H25 N5 O6 c1cc(ccc1C....
37 1RA3 - MTX C20 H22 N8 O5 CN(Cc1cnc2....
38 7DFR - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
39 4PSS - FOL C19 H19 N7 O6 c1cc(ccc1C....
40 4P3Q - FOL C19 H19 N7 O6 c1cc(ccc1C....
41 4KJK - FOL C19 H19 N7 O6 c1cc(ccc1C....
42 2DRC Kd = 0.13 nM MTX C20 H22 N8 O5 CN(Cc1cnc2....
43 1RF7 - DHF C19 H21 N7 O6 c1cc(ccc1C....
44 3R33 Ki = 0.8 uM 6ME C9 H14 N4 CC1CCc2c(c....
45 1RX5 - DDF C21 H25 N5 O6 c1cc(ccc1C....
46 1RB3 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
47 4QLE - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
48 1DHI Kd = 55 nM MTX C20 H22 N8 O5 CN(Cc1cnc2....
49 1DYI - FOL C19 H19 N7 O6 c1cc(ccc1C....
50 1RA2 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
51 1RX2 - FOL C19 H19 N7 O6 c1cc(ccc1C....
52 4DFR - MTX C20 H22 N8 O5 CN(Cc1cnc2....
53 4PST - FOL C19 H19 N7 O6 c1cc(ccc1C....
54 3DAU - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
55 4NX7 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
56 3QL3 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
57 1RX7 - FOL C19 H19 N7 O6 c1cc(ccc1C....
58 4PTH - FOL C19 H19 N7 O6 c1cc(ccc1C....
59 4GH8 Kd = 2.6 uM NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
60 4NX6 - FOL C19 H19 N7 O6 c1cc(ccc1C....
61 4P3R - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
62 3QL0 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
63 4P66 - MTX C20 H22 N8 O5 CN(Cc1cnc2....
64 1DYJ - DDF C21 H25 N5 O6 c1cc(ccc1C....
65 4KJL - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
70% Homology Family (67)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 20 families.
1 4QLG - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
2 4RGC - FOL C19 H19 N7 O6 c1cc(ccc1C....
3 1RB2 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
4 1DRB - MTX C20 H22 N8 O5 CN(Cc1cnc2....
5 1RA9 Kd = 24 uM NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
6 3QYL Ki = 1 uM 7ME C9 H14 N4 CC1CCc2c(n....
7 1RA1 Kd = 24 uM NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
8 1RX6 - DDF C21 H25 N5 O6 c1cc(ccc1C....
9 1JOM - FFO C20 H23 N7 O7 c1cc(ccc1C....
10 1RG7 Kd = 0.7 nM MTX C20 H22 N8 O5 CN(Cc1cnc2....
11 1DDS - MTX C20 H22 N8 O5 CN(Cc1cnc2....
12 2D0K Kd = 9.51 uM FOL C19 H19 N7 O6 c1cc(ccc1C....
13 1DRA - MTX C20 H22 N8 O5 CN(Cc1cnc2....
14 1DRH Kd = 24 uM NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
15 4QLF - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
16 1RH3 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
17 1RA8 - FOL C19 H19 N7 O6 c1cc(ccc1C....
18 1DHJ Kd = 281 nM MTX C20 H22 N8 O5 CN(Cc1cnc2....
19 4PTJ - FOL C19 H19 N7 O6 c1cc(ccc1C....
20 1RC4 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
21 1RX3 - MTX C20 H22 N8 O5 CN(Cc1cnc2....
22 2ANQ ic50 = 0.075 uM C1A C14 H22 N8 S2 Cc1cc(c(cc....
23 1DYH - DZF C20 H20 N6 O6 c1cc(ccc1C....
24 1RX9 Kd = 24 uM NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
25 4PSY - FOL C19 H19 N7 O6 c1cc(ccc1C....
26 4KJJ - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
27 3DRC Kd = 0.7 nM MTX C20 H22 N8 O5 CN(Cc1cnc2....
28 1DDR - MTX C20 H22 N8 O5 CN(Cc1cnc2....
29 3QYO Ki = 7 uM Q24 C8 H8 N4 c1ccc2c(c1....
30 6DFR Kd = 24 uM NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
31 1JOL - FFO C20 H23 N7 O7 c1cc(ccc1C....
32 4P68 - MTX C20 H22 N8 O5 CN(Cc1cnc2....
33 1RX1 Kd = 24 uM NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
34 1TDR - MTX C20 H22 N8 O5 CN(Cc1cnc2....
35 3OCH - 2MX C49 H62 N18 O8 CN(Cc1cnc2....
36 1RX4 - DDF C21 H25 N5 O6 c1cc(ccc1C....
37 1RA3 - MTX C20 H22 N8 O5 CN(Cc1cnc2....
38 7DFR - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
39 4PSS - FOL C19 H19 N7 O6 c1cc(ccc1C....
40 4P3Q - FOL C19 H19 N7 O6 c1cc(ccc1C....
41 4KJK - FOL C19 H19 N7 O6 c1cc(ccc1C....
42 2DRC Kd = 0.13 nM MTX C20 H22 N8 O5 CN(Cc1cnc2....
43 1RF7 - DHF C19 H21 N7 O6 c1cc(ccc1C....
44 3R33 Ki = 0.8 uM 6ME C9 H14 N4 CC1CCc2c(c....
45 1RX5 - DDF C21 H25 N5 O6 c1cc(ccc1C....
46 1RB3 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
47 4QLE - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
48 1DHI Kd = 55 nM MTX C20 H22 N8 O5 CN(Cc1cnc2....
49 1DYI - FOL C19 H19 N7 O6 c1cc(ccc1C....
50 1RA2 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
51 1RX2 - FOL C19 H19 N7 O6 c1cc(ccc1C....
52 4DFR - MTX C20 H22 N8 O5 CN(Cc1cnc2....
53 4PST - FOL C19 H19 N7 O6 c1cc(ccc1C....
54 3DAU - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
55 4NX7 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
56 3QL3 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
57 1RX7 - FOL C19 H19 N7 O6 c1cc(ccc1C....
58 4PTH - FOL C19 H19 N7 O6 c1cc(ccc1C....
59 4GH8 Kd = 2.6 uM NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
60 4NX6 - FOL C19 H19 N7 O6 c1cc(ccc1C....
61 4P3R - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
62 3QL0 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
63 4P66 - MTX C20 H22 N8 O5 CN(Cc1cnc2....
64 1DYJ - DDF C21 H25 N5 O6 c1cc(ccc1C....
65 4KJL - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
66 3IA4 - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
67 4OR7 ic50 = 23 nM 25U C19 H18 N6 CCc1c(c(nc....
50% Homology Family (220)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 12 families.
1 2FZJ - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
2 3K47 ic50 = 14.5 uM D09 C16 H16 N4 O2 CC(=Cc1coc....
3 3D80 - Q22 C21 H19 N7 O c1cc2c(cc1....
4 3D84 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
5 3K45 ic50 = 3.9 uM 51P C16 H16 N4 O2 CC(=Cc1coc....
6 1U70 Ki = 230 nM MTX C20 H22 N8 O5 CN(Cc1cnc2....
7 1S3Y ic50 = 210 nM TQT C17 H33 N5 C1CCC2C(C1....
8 4IXG ic50 = 0.076 uM IXG C14 H14 N6 CN(c1ccccc....
9 1LY3 ic50 = 87 nM COG C18 H21 N5 O2 CN(Cc1cc(c....
10 3CD2 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
11 2FZH ic50 = 0.049 nM DH1 C17 H22 N4 O4 COc1ccc(cc....
12 1VJ3 ic50 = 0.17 uM TAB C23 H26 Cl N7 O2 CCc1c(c(nc....
13 4CD2 - FOL C19 H19 N7 O6 c1cc(ccc1C....
14 1E26 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
15 3NZC - D2O C24 H25 N5 O2 Cc1c(cnc2c....
16 1DAJ Ki = 6.5 nM MOT C20 H22 N6 O6 CN(Cc1coc2....
17 2FZI ic50 = 1 nM DH3 C19 H22 N4 O4 COc1cc(cc(....
18 4IXE - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
19 3NZA - D2K C22 H27 N5 O4 CCOC(=O)CC....
20 4G8Z Ki = 227 nM TOP C14 H18 N4 O3 COc1cc(cc(....
21 1KLK ic50 = 0.21 uM PMD C21 H17 N7 c1ccc2c(c1....
22 3NZ6 ic50 = 1.3 nM D2J C22 H27 N5 O4 Cc1c(cnc2c....
23 1CD2 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
24 2CD2 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
25 3NZB ic50 = 35 nM D2N C24 H31 N5 O4 CCOC(=O)CC....
26 4IXF - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
27 3NZ9 ic50 = 6.5 nM D2K C22 H27 N5 O4 CCOC(=O)CC....
28 1DYR ic50 = 20 uM TOP C14 H18 N4 O3 COc1cc(cc(....
29 1LY4 ic50 = 76 nM COQ C17 H20 N6 O2 CN(Cc1cc(c....
30 2C2S ic50 = 0.15 uM 34B C8 H20 B10 N4 [BH]1234[B....
31 1U71 - MXA C17 H19 N5 O2 Cc1c(cnc2c....
32 1DLR Ki = 16.4 nM MXA C17 H19 N5 O2 Cc1c(cnc2c....
33 4G95 Ki = 24.4 nM OAG C14 H12 Cl2 N6 c1cc(c(cc1....
34 3GHW Kd = 0.02 uM GHW C19 H18 N4 O6 S2 Cc1c(c2c(s....
35 1HFR Ki = 790 nM MOT C20 H22 N6 O6 CN(Cc1coc2....
36 1OHJ - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
37 4M6J - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
38 3F91 - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
39 3NXO Ki = 0.83 uM D2B C18 H20 N4 O2 CC(C)C(=Cc....
40 4DDR Ki = 2841 nM MMV C18 H24 N4 O4 CCc1c(c(nc....
41 3NXY - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
42 3F8Z Ki = 66 nM DH1 C17 H22 N4 O4 COc1ccc(cc....
43 3NZD - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
44 3S3V Ki = 593 nM TOP C14 H18 N4 O3 COc1cc(cc(....
45 1U72 Kd = 0.0034 nM MTX C20 H22 N8 O5 CN(Cc1cnc2....
46 4M6L - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
47 1DLS Ki = 10.9 nM MTX C20 H22 N8 O5 CN(Cc1cnc2....
48 1KMV - LII C18 H19 N5 O2 Cc1c(cnc2c....
49 3GHV - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
50 3NXV - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
51 1PD9 - CO4 C19 H24 N6 O3 Cc1c(cnc2c....
52 1MVS - DTM C18 H22 N6 O3 CN(Cc1cc(c....
53 4KBN ic50 = 330 nM 25U C19 H18 N6 CCc1c(c(nc....
54 3NXX Ki = 11 uM D2D C19 H22 N4 O2 CC(C)CC(=C....
55 1DHF Kd = 0.111 uM FOL C19 H19 N7 O6 c1cc(ccc1C....
56 3NXR Ki = 11 uM D2D C19 H22 N4 O2 CC(C)CC(=C....
57 3F8Y Ki = 8.3 nM DH1 C17 H22 N4 O4 COc1ccc(cc....
58 1S3W - TQT C17 H33 N5 C1CCC2C(C1....
59 3GYF ic50 = 12.3 nM 51P C16 H16 N4 O2 CC(=Cc1coc....
60 4KFJ ic50 = 60 nM 1R0 C25 H23 N5 O CCc1c(c(nc....
61 3NTZ ic50 = 0.09 uM 3TZ C23 H21 N5 O6 S c1cc(c2c(c....
62 3GHC - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
63 1HFP Ki = 1036 nM MOT C20 H22 N6 O6 CN(Cc1coc2....
64 3S7A - 684 C25 H23 N7 O3 c1ccc2c(c1....
65 4M6K - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
66 4KAK ic50 = 1300 nM 06U C22 H23 N5 O CCc1c(c(nc....
67 1MVT - DTM C18 H22 N6 O3 CN(Cc1cc(c....
68 2C2T ic50 = 15 uM 39B C8 H20 B9 N4 [H]1[BH]2[....
69 1DRF Kd = 0.111 uM FOL C19 H19 N7 O6 c1cc(ccc1C....
70 1PD8 - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
71 3GI2 - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
72 1S3V - TQD C19 H29 N5 O3 CN(CC1CCC2....
73 3NXT - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
74 2DHF - DZF C20 H20 N6 O6 c1cc(ccc1C....
75 1OHK - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
76 1HFQ Ki = 2.7 nM MOT C20 H22 N6 O6 CN(Cc1coc2....
77 1S3U - TQD C19 H29 N5 O3 CN(CC1CCC2....
78 3NU0 ic50 = 0.1 uM 3TU C24 H21 N5 O6 S c1cc(c2c(c....
79 3N0H Ki = 617 nM TOP C14 H18 N4 O3 COc1cc(cc(....
80 4KEB ic50 = 45 nM 1QZ C26 H25 N5 O CCc1c(c(nc....
81 3EIG Ki = 21 nM MTX C20 H22 N8 O5 CN(Cc1cnc2....
82 1KMS - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
83 1BOZ ic50 = 8500 nM PRD C17 H20 N6 O2 CN(Cc1cc(c....
84 3FS6 Ki = 230 nM DH1 C17 H22 N4 O4 COc1ccc(cc....
85 3FRB Ka = 5800000 M^-1 TOP C14 H18 N4 O3 COc1cc(cc(....
86 3SRR Ki = 0.24 nM Q20 C18 H18 N4 O2 CCOc1ccc(c....
87 3FQV ic50 = 0.77 uM 11F C22 H22 N4 O Cc1c(c(nc(....
88 3FQO ic50 = 0.67 uM N22 C17 H20 N4 O2 CCc1c(c(nc....
89 3SRU Ki = 0.02 nM Q26 C23 H23 N5 O3 S CCOc1ccc(c....
90 3FY9 Ki = 3.5 nM XCF C19 H22 N4 O3 COc1cc(c2c....
91 4LEK Ki = 0.16 nM 1DN C20 H17 N7 O2 S COc1cc2c(c....
92 2W9G Kd = 8.1 nM NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
93 3SRQ Ki = 0.48 nM Q19 C17 H16 N4 O Cc1cc2c(cc....
94 4LAG Ki = 0.011 nM 1VN C20 H16 Cl N7 S Cc1cc2c(cc....
95 3M08 Ki = 2.8 nM RAR C27 H30 N6 O3 CCCC1c2ccc....
96 3FYW Ki = 0.23 nM I2H C19 H22 N4 O3 COc1cc(c2c....
97 3FRD - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
98 3F0Q Ki = 10 nM 52V C24 H26 N4 O Cc1cccc(c1....
99 4LAH Ki = 0.096 nM 1VO C20 H17 N7 S Cc1cc2c(cc....
100 2W9H Kd = 430 nM TOP C14 H18 N4 O3 COc1cc(cc(....
101 3SRW Ki = 0.026 nM Q27 C21 H20 N4 O CCOc1ccc2c....
102 3I8A Ki = 0.12 uM N22 C17 H20 N4 O2 CCc1c(c(nc....
103 4LAE Ki = 0.002 nM 1VM C20 H17 N7 S Cc1cc2c(cc....
104 3FYV Ki = 0.22 nM XCF C19 H22 N4 O3 COc1cc(c2c....
105 3F0U ic50 = 0.19 uM 53R C22 H22 N4 O Cc1c(c(nc(....
106 3M09 Ki = 0.9 nM RAR C27 H30 N6 O3 CCCC1c2ccc....
107 3FQ0 ic50 = 0.068 uM N22 C17 H20 N4 O2 CCc1c(c(nc....
108 3FQF ic50 = 0.75 uM 55V C19 H24 N4 O3 Cc1c(c(nc(....
109 4FGG Ki = 4.1 nM 0U5 C31 H36 N6 O3 CCCc1c(c(n....
110 3SRS Ki = 0.76 nM M23 C17 H17 Br N4 O CCOc1ccc(c....
111 3FRE Ki = 0.0006 uM TOP C14 H18 N4 O3 COc1cc(cc(....
112 3F0B ic50 = 0.061 uM 53R C22 H22 N4 O Cc1c(c(nc(....
113 3FY8 Ki = 0.9 nM I2H C19 H22 N4 O3 COc1cc(c2c....
114 3FRA Ka = 76000000 M^-1 I2H C19 H22 N4 O3 COc1cc(c2c....
115 3SR5 Ki = 0.35 nM Q12 C17 H18 N4 O2 Cc1cc2c(cc....
116 1RA9 Kd = 24 uM NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
117 3QYL Ki = 1 uM 7ME C9 H14 N4 CC1CCc2c(n....
118 1RA1 Kd = 24 uM NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
119 1RX6 - DDF C21 H25 N5 O6 c1cc(ccc1C....
120 1JOM - FFO C20 H23 N7 O7 c1cc(ccc1C....
121 1RG7 Kd = 0.7 nM MTX C20 H22 N8 O5 CN(Cc1cnc2....
122 1DDS - MTX C20 H22 N8 O5 CN(Cc1cnc2....
123 2D0K Kd = 9.51 uM FOL C19 H19 N7 O6 c1cc(ccc1C....
124 1DRA - MTX C20 H22 N8 O5 CN(Cc1cnc2....
125 1DRH Kd = 24 uM NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
126 4QLF - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
127 1RH3 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
128 1RA8 - FOL C19 H19 N7 O6 c1cc(ccc1C....
129 1DHJ Kd = 281 nM MTX C20 H22 N8 O5 CN(Cc1cnc2....
130 4PTJ - FOL C19 H19 N7 O6 c1cc(ccc1C....
131 1RC4 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
132 1RX3 - MTX C20 H22 N8 O5 CN(Cc1cnc2....
133 2ANQ ic50 = 0.075 uM C1A C14 H22 N8 S2 Cc1cc(c(cc....
134 1DYH - DZF C20 H20 N6 O6 c1cc(ccc1C....
135 1RX9 Kd = 24 uM NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
136 4PSY - FOL C19 H19 N7 O6 c1cc(ccc1C....
137 4KJJ - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
138 3DRC Kd = 0.7 nM MTX C20 H22 N8 O5 CN(Cc1cnc2....
139 1DDR - MTX C20 H22 N8 O5 CN(Cc1cnc2....
140 3QYO Ki = 7 uM Q24 C8 H8 N4 c1ccc2c(c1....
141 6DFR Kd = 24 uM NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
142 1JOL - FFO C20 H23 N7 O7 c1cc(ccc1C....
143 4P68 - MTX C20 H22 N8 O5 CN(Cc1cnc2....
144 1RX1 Kd = 24 uM NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
145 1TDR - MTX C20 H22 N8 O5 CN(Cc1cnc2....
146 3OCH - 2MX C49 H62 N18 O8 CN(Cc1cnc2....
147 1RX4 - DDF C21 H25 N5 O6 c1cc(ccc1C....
148 1RA3 - MTX C20 H22 N8 O5 CN(Cc1cnc2....
149 7DFR - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
150 4PSS - FOL C19 H19 N7 O6 c1cc(ccc1C....
151 4P3Q - FOL C19 H19 N7 O6 c1cc(ccc1C....
152 4KJK - FOL C19 H19 N7 O6 c1cc(ccc1C....
153 2DRC Kd = 0.13 nM MTX C20 H22 N8 O5 CN(Cc1cnc2....
154 1RF7 - DHF C19 H21 N7 O6 c1cc(ccc1C....
155 3R33 Ki = 0.8 uM 6ME C9 H14 N4 CC1CCc2c(c....
156 1RX5 - DDF C21 H25 N5 O6 c1cc(ccc1C....
157 1RB3 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
158 4QLE - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
159 1DHI Kd = 55 nM MTX C20 H22 N8 O5 CN(Cc1cnc2....
160 1DYI - FOL C19 H19 N7 O6 c1cc(ccc1C....
161 1RA2 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
162 1RX2 - FOL C19 H19 N7 O6 c1cc(ccc1C....
163 4DFR - MTX C20 H22 N8 O5 CN(Cc1cnc2....
164 4PST - FOL C19 H19 N7 O6 c1cc(ccc1C....
165 3DAU - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
166 4NX7 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
167 3QL3 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
168 1RX7 - FOL C19 H19 N7 O6 c1cc(ccc1C....
169 4PTH - FOL C19 H19 N7 O6 c1cc(ccc1C....
170 4GH8 Kd = 2.6 uM NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
171 4NX6 - FOL C19 H19 N7 O6 c1cc(ccc1C....
172 4P3R - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
173 3QL0 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
174 4P66 - MTX C20 H22 N8 O5 CN(Cc1cnc2....
175 1DYJ - DDF C21 H25 N5 O6 c1cc(ccc1C....
176 4KJL - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
177 3IX9 Ki = 3.9 nM MTX C20 H22 N8 O5 CN(Cc1cnc2....
178 3DFR ic50 = 3 nM MTX C20 H22 N8 O5 CN(Cc1cnc2....
179 1M79 ic50 = 320 nM MQ1 C15 H14 N4 O2 COc1ccc(cc....
180 1IA1 ic50 = 0.034 uM TQ3 C14 H12 N4 S c1ccc(cc1)....
181 3QLS ic50 = 33 nM 55V C19 H24 N4 O3 Cc1c(c(nc(....
182 1AI9 - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
183 1IA4 ic50 = 0.13 uM TQ6 C18 H19 N5 O S c1cc2c(c(c....
184 4HOE ic50 = 36 nM 18G C23 H24 N4 O2 Cc1c(c(nc(....
185 3QLR ic50 = 45 nM QLR C19 H24 N4 O3 CCC(C#Cc1c....
186 1AOE Ki = 0.22 nM GW3 C15 H19 N5 CCC(CC)n1c....
187 1IA3 ic50 = 8 nM TQ5 C18 H20 N4 S CC(C)(C)c1....
188 4HOF ic50 = 20 nM 18H C22 H22 N4 O Cc1c(c(nc(....
189 1M7A ic50 = 9 nM MQU C15 H19 N5 O2 COCC(COC)n....
190 1M78 ic50 = 52 nM CLZ C8 H8 Cl N5 O2 c1cc2c(c(c....
191 3QLW ic50 = 100 nM N22 C17 H20 N4 O2 CCc1c(c(nc....
192 1IA2 ic50 = 0.023 uM TQ4 C15 H14 N4 S Cc1ccc(cc1....
193 3QLZ ic50 = 15 nM QLZ C18 H22 N4 O2 CCCc1c(c(n....
194 3EEK ic50 = 0.61 nM 53S C23 H24 N4 O Cc1ccc(cc1....
195 3CSE ic50 = 8.2 nM N22 C17 H20 N4 O2 CCc1c(c(nc....
196 3EEJ ic50 = 7.3 nM 53R C22 H22 N4 O Cc1c(c(nc(....
197 3EEM ic50 = 5.5 nM 53V C24 H26 N4 O Cc1cccc(c1....
198 4HOG ic50 = 5.5 nM 18H C22 H22 N4 O Cc1c(c(nc(....
199 3IA4 - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
200 1DR6 - HBI C9 H13 N5 O3 CC(C(C1=NC....
201 1DR7 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
202 1DR1 - HBI C9 H13 N5 O3 CC(C(C1=NC....
203 1DR3 - HBI C9 H13 N5 O3 CC(C(C1=NC....
204 1DR2 - TAP C21 H28 N7 O16 P3 S c1cc(c[n+]....
205 1DR4 - HBI C9 H13 N5 O3 CC(C(C1=NC....
206 1DR5 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
207 8DFR - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
208 4ELG Ki = 6.9 nM 52J C28 H32 N6 O3 CC(C)CC1c2....
209 3DAT - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
210 3E0B ic50 = 0.89 uM N22 C17 H20 N4 O2 CCc1c(c(nc....
211 3FL8 ic50 = 54 nM RAR C27 H30 N6 O3 CCCC1c2ccc....
212 2QK8 ic50 ~ 20 nM MTX C20 H22 N8 O5 CN(Cc1cnc2....
213 4ELF Ki = 9.4 nM 35I C27 H27 F3 N6 O3 COc1cc(cc(....
214 3FL9 ic50 = 77 mM TOP C14 H18 N4 O3 COc1cc(cc(....
215 4ELE Ki = 13.4 nM 31I C27 H30 N6 O3 CC(C)C1c2c....
216 4ELH Ki = 8.2 nM 53I C28 H30 N6 O3 CC(=CC1c2c....
217 4M7V Ki = 4.5 nM RAR C27 H30 N6 O3 CCCC1c2ccc....
218 4M7U - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
219 2W9S Kd = 2370 nM NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
220 4OR7 ic50 = 23 nM 25U C19 H18 N6 CCc1c(c(nc....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: MTX; Similar ligands found: 8
No: Ligand ECFP6 Tc MDL keys Tc
1 MTX 1 1
2 3BI 0.783505 0.884058
3 2MX 0.778947 0.924242
4 04J 0.663043 0.870968
5 MT1 0.632653 0.968254
6 MOT 0.534653 0.923077
7 COP 0.453782 0.815385
8 FOL 0.410714 0.779412
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2DRC; Ligand: MTX; Similar sites found: 36
This union binding pocket(no: 1) in the query (biounit: 2drc.bio1) has 124 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc)
1 4EIL FOL 0.00000001498 0.7809
2 4EIL FOL 0.00000004427 0.75548
3 4EIL FOL 0.00000006587 0.75476
4 4EIL FOL 0.0000001227 0.74869
5 3NRR NAP 0.00000000003985 0.74388
6 3NRR D16 0.00000000003238 0.72679
7 4EIL NDP 0.00000001365 0.71579
8 4EIL NDP 0.00000001406 0.71519
9 4EIL NDP 0.00000001408 0.71516
10 4EIL NDP 0.00000001447 0.71459
11 2G30 ALA ALA PHE 0.0003609 0.5661
12 3TDC 0EU 0.001218 0.55893
13 1Y8E SVR 0.0009413 0.55848
14 1RL4 BL5 0.001132 0.51842
15 3MG9 GHP 3MY 3FG GHP GHP OMY 3FG 0.01035 0.4971
16 1GPM AMP 0.009508 0.49391
17 3B6C SDN 0.01297 0.48328
18 4KBA 1QM 0.01414 0.46841
19 2IYF UDP 0.01938 0.46829
20 1RL4 BL5 0.002649 0.46356
21 3QX9 ATP 0.03449 0.46026
22 3ITJ CIT 0.03113 0.45968
23 1TZJ A3B 0.03397 0.45825
24 3CV2 COA 0.04278 0.45809
25 3CV2 COA 0.04305 0.45795
26 4DSU BZI 0.03435 0.45766
27 4GLW NMN 0.03739 0.45467
28 3H0L ADP 0.03464 0.45305
29 2QHS OCA 0.0421 0.44432
30 2ACV UDP 0.03444 0.44278
31 4KBA 1QM 0.03039 0.44273
32 2IYA UDP 0.03603 0.44166
33 4KBA 1QM 0.03161 0.43881
34 4KBA 1QM 0.03161 0.43881
35 4KBA 1QM 0.03697 0.43506
36 1MVN FMN 0.02425 0.42934
Pocket No.: 2; Query (leader) PDB : 2DRC; Ligand: MTX; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 2drc.bio1) has 123 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc)
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