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Receptor
PDB id Resolution Class Description Source Keywords
2C2T 1.5 Å EC: 1.5.1.3 HUMAN DIHYDROFOLATE REDUCTASE COMPLEXED WITH NADPH AND 2,4- DIAMINO-5-((7,8-DICARBAUNDECABORAN-7-YL)METHYL)-6- M ETHYLPYRIMIDINE, A NOVEL BORON CONTAINING, NONCLASSICAL AN TIFOLATE HOMO SAPIENS NONCLASSICAL ANTIFOLATES LIPOPHILIC ANTIFOLATES NADP ONE- CARBON METABOLISM OXIDOREDUCTASE REDUCTASE
Ref.: NOVEL BORON-CONTAINING, NONCLASSICAL ANTIFOLATES: SYNTHESIS AND PRELIMINARY BIOLOGICAL AND STRUCTURAL EVALUATION. J.MED.CHEM. V. 50 3283 2007
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
39B A:1188;
B:1188;
Valid;
Valid;
none;
none;
ic50 = 15 uM
269.57 C8 H20 B9 N4 [H]1[...
39E A:1189;
B:1189;
Valid;
Valid;
none;
none;
ic50 = 15 uM
269.57 C8 H20 B9 N4 [H]1[...
GOL B:1190;
Invalid;
none;
submit data
92.094 C3 H8 O3 C(C(C...
NDP A:1187;
B:1187;
Valid;
Valid;
none;
none;
submit data
745.421 C21 H30 N7 O17 P3 c1nc(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1U72 1.9 Å EC: 1.5.1.3 UNDERSTANDING THE ROLE OF LEU22 VARIANTS IN METHOTREXATE RESISTANCE: COMPARISON OF WILD-TYPE AND LEU22ARG VARIANT M OUSE AND HUMAN DIHYDRFOLATE REDUCTASE TERNARY CRYSTAL CO MPLEXES WITH METHOTREXATE AND NADPH HOMO SAPIENS WILD TYPE HUMAND DHFR OXIDOREDUCTASE
Ref.: UNDERSTANDING THE ROLE OF LEU22 VARIANTS IN METHOTREXATE RESISTANCE: COMPARISON OF WILD-TYPE AND LEU22ARG VARIANT MOUSE AND HUMAN DIHYDROFOLATE REDUCTASE TERNARY CRYSTAL COMPLEXES WITH METHOTREXATE AND NADPH. ACTA CRYSTALLOGR.,SECT.D V. 61 14
Members (57)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 28 families.
1 4QJC ic50 = 0.15 uM IXE C14 H11 F3 N6 CN(c1cc(c(....
2 4QHV - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
3 2C2S ic50 = 0.15 uM 34B C8 H20 B10 N4 [BH]1234[B....
4 1U71 - MXA C17 H19 N5 O2 Cc1c(cnc2c....
5 4G95 Ki = 24.4 nM OAG C14 H12 Cl2 N6 c1cc(c(cc1....
6 1OHJ - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
7 3NZD - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
8 3GHV - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
9 3NXV - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
10 1PD9 - CO4 C19 H24 N6 O3 Cc1c(cnc2c....
11 3NXX Ki = 11 uM D2D C19 H22 N4 O2 CC(C)C/C(=....
12 1DHF Kd = 0.111 uM FOL C19 H19 N7 O6 c1cc(ccc1C....
13 3F8Y Ki = 8.3 nM DH1 C17 H22 N4 O4 COc1ccc(cc....
14 3GYF ic50 = 12.3 nM 51P C16 H16 N4 O2 C/C(=C/c1c....
15 4KFJ ic50 = 60 nM 1R0 C25 H23 N5 O CCc1c(c(nc....
16 3S7A - 684 C25 H23 N7 O3 c1ccc2c(c1....
17 4M6K - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
18 4KAK ic50 = 1300 nM 06U C22 H23 N5 O CCc1c(c(nc....
19 1MVT - DTM C18 H22 N6 O3 CN(Cc1cc(c....
20 1DRF Kd = 0.111 uM FOL C19 H19 N7 O6 c1cc(ccc1C....
21 1PD8 - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
22 1S3V - TQD C19 H29 N5 O3 CN(CC1CCC2....
23 3NXT - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
24 3NU0 ic50 = 0.1 uM 3TU C24 H21 N5 O6 S c1cc(c2c(c....
25 4KEB ic50 = 45 nM 1QZ C26 H25 N5 O CCc1c(c(nc....
26 1BOZ ic50 = 8500 nM PRD C17 H20 N6 O2 C[N@](Cc1c....
27 1DLR Ki = 16.4 nM MXA C17 H19 N5 O2 Cc1c(cnc2c....
28 3GHW Kd = 0.02 uM GHW C19 H18 N4 O6 S2 Cc1c(c2c(s....
29 1HFR Ki = 790 nM MOT C20 H22 N6 O6 C[N@](Cc1c....
30 4M6J - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
31 3F91 - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
32 3NXO Ki = 0.83 uM D2B C18 H20 N4 O2 CC(C)/C(=C....
33 4DDR Ki = 2841 nM MMV C18 H24 N4 O4 CCc1c(c(nc....
34 3NXY - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
35 3F8Z Ki = 66 nM DH1 C17 H22 N4 O4 COc1ccc(cc....
36 3S3V Ki = 593 nM TOP C14 H18 N4 O3 COc1cc(cc(....
37 1U72 Kd = 0.0034 nM MTX C20 H22 N8 O5 CN(Cc1cnc2....
38 4M6L - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
39 1DLS Ki = 10.9 nM MTX C20 H22 N8 O5 CN(Cc1cnc2....
40 1KMV - LII C18 H19 N5 O2 Cc1c(cnc2c....
41 1MVS - DTM C18 H22 N6 O3 CN(Cc1cc(c....
42 4KBN ic50 = 330 nM 25U C19 H18 N6 CCc1c(c(nc....
43 3NXR Ki = 11 uM D2D C19 H22 N4 O2 CC(C)C/C(=....
44 1S3W - TQT C17 H33 N5 C1CCC2C(C1....
45 3NTZ ic50 = 0.09 uM 3TZ C23 H21 N5 O6 S c1cc(c2c(c....
46 3GHC - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
47 1HFP Ki = 1036 nM MOT C20 H22 N6 O6 C[N@](Cc1c....
48 2C2T ic50 = 15 uM 39B C8 H20 B9 N4 [H]1[BH]2[....
49 3GI2 - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
50 2DHF - DZF C20 H20 N6 O6 c1cc(ccc1C....
51 1OHK - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
52 1HFQ Ki = 2.7 nM MOT C20 H22 N6 O6 C[N@](Cc1c....
53 1S3U - TQD C19 H29 N5 O3 CN(CC1CCC2....
54 3N0H Ki = 617 nM TOP C14 H18 N4 O3 COc1cc(cc(....
55 3EIG Ki = 21 nM MTX C20 H22 N8 O5 CN(Cc1cnc2....
56 1KMS - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
57 3FS6 Ki = 230 nM DH1 C17 H22 N4 O4 COc1ccc(cc....
70% Homology Family (71)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 22 families.
1 2FZJ - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
2 3K47 ic50 = 14.5 uM D09 C16 H16 N4 O2 C/C(=Cc1co....
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 C/C(=C/c1c....
6 1U70 Ki = 230 nM MTX C20 H22 N8 O5 CN(Cc1cnc2....
7 4QJC ic50 = 0.15 uM IXE C14 H11 F3 N6 CN(c1cc(c(....
8 4QHV - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
9 2C2S ic50 = 0.15 uM 34B C8 H20 B10 N4 [BH]1234[B....
10 1U71 - MXA C17 H19 N5 O2 Cc1c(cnc2c....
11 4G95 Ki = 24.4 nM OAG C14 H12 Cl2 N6 c1cc(c(cc1....
12 1OHJ - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
13 3NZD - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
14 3GHV - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
15 3NXV - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
16 1PD9 - CO4 C19 H24 N6 O3 Cc1c(cnc2c....
17 3NXX Ki = 11 uM D2D C19 H22 N4 O2 CC(C)C/C(=....
18 1DHF Kd = 0.111 uM FOL C19 H19 N7 O6 c1cc(ccc1C....
19 3F8Y Ki = 8.3 nM DH1 C17 H22 N4 O4 COc1ccc(cc....
20 3GYF ic50 = 12.3 nM 51P C16 H16 N4 O2 C/C(=C/c1c....
21 4KFJ ic50 = 60 nM 1R0 C25 H23 N5 O CCc1c(c(nc....
22 3S7A - 684 C25 H23 N7 O3 c1ccc2c(c1....
23 4M6K - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
24 4KAK ic50 = 1300 nM 06U C22 H23 N5 O CCc1c(c(nc....
25 1MVT - DTM C18 H22 N6 O3 CN(Cc1cc(c....
26 1DRF Kd = 0.111 uM FOL C19 H19 N7 O6 c1cc(ccc1C....
27 1PD8 - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
28 1S3V - TQD C19 H29 N5 O3 CN(CC1CCC2....
29 3NXT - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
30 3NU0 ic50 = 0.1 uM 3TU C24 H21 N5 O6 S c1cc(c2c(c....
31 4KEB ic50 = 45 nM 1QZ C26 H25 N5 O CCc1c(c(nc....
32 1BOZ ic50 = 8500 nM PRD C17 H20 N6 O2 C[N@](Cc1c....
33 1DLR Ki = 16.4 nM MXA C17 H19 N5 O2 Cc1c(cnc2c....
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 C[N@](Cc1c....
36 4M6J - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
37 3F91 - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
38 3NXO Ki = 0.83 uM D2B C18 H20 N4 O2 CC(C)/C(=C....
39 4DDR Ki = 2841 nM MMV C18 H24 N4 O4 CCc1c(c(nc....
40 3NXY - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
41 3F8Z Ki = 66 nM DH1 C17 H22 N4 O4 COc1ccc(cc....
42 3S3V Ki = 593 nM TOP C14 H18 N4 O3 COc1cc(cc(....
43 1U72 Kd = 0.0034 nM MTX C20 H22 N8 O5 CN(Cc1cnc2....
44 4M6L - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
45 1DLS Ki = 10.9 nM MTX C20 H22 N8 O5 CN(Cc1cnc2....
46 1KMV - LII C18 H19 N5 O2 Cc1c(cnc2c....
47 1MVS - DTM C18 H22 N6 O3 CN(Cc1cc(c....
48 4KBN ic50 = 330 nM 25U C19 H18 N6 CCc1c(c(nc....
49 3NXR Ki = 11 uM D2D C19 H22 N4 O2 CC(C)C/C(=....
50 1S3W - TQT C17 H33 N5 C1CCC2C(C1....
51 3NTZ ic50 = 0.09 uM 3TZ C23 H21 N5 O6 S c1cc(c2c(c....
52 3GHC - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
53 1HFP Ki = 1036 nM MOT C20 H22 N6 O6 C[N@](Cc1c....
54 2C2T ic50 = 15 uM 39B C8 H20 B9 N4 [H]1[BH]2[....
55 3GI2 - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
56 2DHF - DZF C20 H20 N6 O6 c1cc(ccc1C....
57 1OHK - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
58 1HFQ Ki = 2.7 nM MOT C20 H22 N6 O6 C[N@](Cc1c....
59 1S3U - TQD C19 H29 N5 O3 CN(CC1CCC2....
60 3N0H Ki = 617 nM TOP C14 H18 N4 O3 COc1cc(cc(....
61 3EIG Ki = 21 nM MTX C20 H22 N8 O5 CN(Cc1cnc2....
62 1KMS - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
63 3FS6 Ki = 230 nM DH1 C17 H22 N4 O4 COc1ccc(cc....
64 1DR6 - HBI C9 H13 N5 O3 C[C@@H]([C....
65 1DR1 - HBI C9 H13 N5 O3 C[C@@H]([C....
66 1DR3 - HBI C9 H13 N5 O3 C[C@@H]([C....
67 1DR4 - HBI C9 H13 N5 O3 C[C@@H]([C....
68 1DR7 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
69 1DR2 - TAP C21 H28 N7 O16 P3 S c1cc(c[n+]....
70 1DR5 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
71 8DFR - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
50% Homology Family (242)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 14 families.
1 2FZJ - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
2 3K47 ic50 = 14.5 uM D09 C16 H16 N4 O2 C/C(=Cc1co....
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 C/C(=C/c1c....
6 1U70 Ki = 230 nM MTX C20 H22 N8 O5 CN(Cc1cnc2....
7 4QJC ic50 = 0.15 uM IXE C14 H11 F3 N6 CN(c1cc(c(....
8 4QHV - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
9 2C2S ic50 = 0.15 uM 34B C8 H20 B10 N4 [BH]1234[B....
10 1U71 - MXA C17 H19 N5 O2 Cc1c(cnc2c....
11 4G95 Ki = 24.4 nM OAG C14 H12 Cl2 N6 c1cc(c(cc1....
12 1OHJ - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
13 3NZD - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
14 3GHV - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
15 3NXV - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
16 1PD9 - CO4 C19 H24 N6 O3 Cc1c(cnc2c....
17 3NXX Ki = 11 uM D2D C19 H22 N4 O2 CC(C)C/C(=....
18 1DHF Kd = 0.111 uM FOL C19 H19 N7 O6 c1cc(ccc1C....
19 3F8Y Ki = 8.3 nM DH1 C17 H22 N4 O4 COc1ccc(cc....
20 3GYF ic50 = 12.3 nM 51P C16 H16 N4 O2 C/C(=C/c1c....
21 4KFJ ic50 = 60 nM 1R0 C25 H23 N5 O CCc1c(c(nc....
22 3S7A - 684 C25 H23 N7 O3 c1ccc2c(c1....
23 4M6K - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
24 4KAK ic50 = 1300 nM 06U C22 H23 N5 O CCc1c(c(nc....
25 1MVT - DTM C18 H22 N6 O3 CN(Cc1cc(c....
26 1DRF Kd = 0.111 uM FOL C19 H19 N7 O6 c1cc(ccc1C....
27 1PD8 - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
28 1S3V - TQD C19 H29 N5 O3 CN(CC1CCC2....
29 3NXT - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
30 3NU0 ic50 = 0.1 uM 3TU C24 H21 N5 O6 S c1cc(c2c(c....
31 4KEB ic50 = 45 nM 1QZ C26 H25 N5 O CCc1c(c(nc....
32 1BOZ ic50 = 8500 nM PRD C17 H20 N6 O2 C[N@](Cc1c....
33 1DLR Ki = 16.4 nM MXA C17 H19 N5 O2 Cc1c(cnc2c....
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 C[N@](Cc1c....
36 4M6J - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
37 3F91 - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
38 3NXO Ki = 0.83 uM D2B C18 H20 N4 O2 CC(C)/C(=C....
39 4DDR Ki = 2841 nM MMV C18 H24 N4 O4 CCc1c(c(nc....
40 3NXY - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
41 3F8Z Ki = 66 nM DH1 C17 H22 N4 O4 COc1ccc(cc....
42 3S3V Ki = 593 nM TOP C14 H18 N4 O3 COc1cc(cc(....
43 1U72 Kd = 0.0034 nM MTX C20 H22 N8 O5 CN(Cc1cnc2....
44 4M6L - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
45 1DLS Ki = 10.9 nM MTX C20 H22 N8 O5 CN(Cc1cnc2....
46 1KMV - LII C18 H19 N5 O2 Cc1c(cnc2c....
47 1MVS - DTM C18 H22 N6 O3 CN(Cc1cc(c....
48 4KBN ic50 = 330 nM 25U C19 H18 N6 CCc1c(c(nc....
49 3NXR Ki = 11 uM D2D C19 H22 N4 O2 CC(C)C/C(=....
50 1S3W - TQT C17 H33 N5 C1CCC2C(C1....
51 3NTZ ic50 = 0.09 uM 3TZ C23 H21 N5 O6 S c1cc(c2c(c....
52 3GHC - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
53 1HFP Ki = 1036 nM MOT C20 H22 N6 O6 C[N@](Cc1c....
54 2C2T ic50 = 15 uM 39B C8 H20 B9 N4 [H]1[BH]2[....
55 3GI2 - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
56 2DHF - DZF C20 H20 N6 O6 c1cc(ccc1C....
57 1OHK - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
58 1HFQ Ki = 2.7 nM MOT C20 H22 N6 O6 C[N@](Cc1c....
59 1S3U - TQD C19 H29 N5 O3 CN(CC1CCC2....
60 3N0H Ki = 617 nM TOP C14 H18 N4 O3 COc1cc(cc(....
61 3EIG Ki = 21 nM MTX C20 H22 N8 O5 CN(Cc1cnc2....
62 1KMS - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
63 3FS6 Ki = 230 nM DH1 C17 H22 N4 O4 COc1ccc(cc....
64 3FQO ic50 = 0.67 uM N22 C17 H20 N4 O2 CCc1c(c(nc....
65 3SRU Ki = 0.02 nM Q26 C23 H23 N5 O3 S CCOc1ccc(c....
66 3FY9 Ki = 3.5 nM XCF C19 H22 N4 O3 COc1cc(c2c....
67 4LEK Ki = 0.16 nM 1DN C20 H17 N7 O2 S COc1cc2c(c....
68 4TU5 ic50 = 18 nM 06W C22 H23 N5 O CCc1c(c(nc....
69 2W9G Kd = 8.1 nM NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
70 3SRQ Ki = 0.48 nM Q19 C17 H16 N4 O Cc1cc2c(cc....
71 4LAG Ki = 0.011 nM 1VN C20 H16 Cl N7 S Cc1cc2c(cc....
72 3M08 Ki = 2.8 nM RAR C27 H30 N6 O3 CCC[C@H]1c....
73 3FYW Ki = 0.23 nM I2H C19 H22 N4 O3 COc1cc(c2c....
74 3FRD - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
75 3F0Q Ki = 10 nM 52V C24 H26 N4 O Cc1cccc(c1....
76 2W9H Kd = 430 nM TOP C14 H18 N4 O3 COc1cc(cc(....
77 4LAE Ki = 0.002 nM 1VM C20 H17 N7 S Cc1cc2c(cc....
78 3FYV Ki = 0.22 nM XCF C19 H22 N4 O3 COc1cc(c2c....
79 3F0U ic50 = 0.19 uM 53R C22 H22 N4 O Cc1c(c(nc(....
80 3FQ0 ic50 = 0.068 uM N22 C17 H20 N4 O2 CCc1c(c(nc....
81 3FQF ic50 = 0.75 uM 55V C19 H24 N4 O3 Cc1c(c(nc(....
82 3SRS Ki = 0.76 nM M23 C17 H17 Br N4 O CCOc1ccc(c....
83 3F0B ic50 = 0.061 uM 53R C22 H22 N4 O Cc1c(c(nc(....
84 3FRA Ka = 76000000 M^-1 I2H C19 H22 N4 O3 COc1cc(c2c....
85 5ISQ Ki = 158.3 nM U06 C23 H22 N4 O3 CCc1c(c(nc....
86 4FGH Ki = 2.9 nM 0U6 C30 H34 N6 O3 CCc1c(c(nc....
87 3FRB Ka = 5800000 M^-1 TOP C14 H18 N4 O3 COc1cc(cc(....
88 3SRR Ki = 0.24 nM Q20 C18 H18 N4 O2 CCOc1ccc(c....
89 5JG0 ic50 = 0.01 uM UC9 C24 H22 N4 O4 CCc1c(c(nc....
90 3FQV ic50 = 0.77 uM 11F C22 H22 N4 O Cc1c(c(nc(....
91 5ISP Ki = 11.75 nM U06 C23 H22 N4 O3 CCc1c(c(nc....
92 4LAH Ki = 0.096 nM 1VO C20 H17 N7 S Cc1cc2c(cc....
93 3SRW Ki = 0.026 nM Q27 C21 H20 N4 O CCOc1ccc2c....
94 3I8A Ki = 0.12 uM N22 C17 H20 N4 O2 CCc1c(c(nc....
95 3M09 Ki = 0.9 nM RAR C27 H30 N6 O3 CCC[C@H]1c....
96 4FGG Ki = 4.1 nM 0U5 C31 H36 N6 O3 CCCc1c(c(n....
97 3FRE Ki = 0.0006 uM TOP C14 H18 N4 O3 COc1cc(cc(....
98 5IST Ki = 3.89 nM U06 C23 H22 N4 O3 CCc1c(c(nc....
99 3FY8 Ki = 0.9 nM I2H C19 H22 N4 O3 COc1cc(c2c....
100 3SR5 Ki = 0.35 nM Q12 C17 H18 N4 O2 Cc1cc2c(cc....
101 1RA9 Kd = 24 uM NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
102 3QYL Ki = 1 uM 7ME C9 H14 N4 C[C@H]1CCc....
103 1RA1 Kd = 24 uM NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
104 1RX6 - DDF C21 H25 N5 O6 c1cc(ccc1C....
105 1JOM - FFO C20 H23 N7 O7 c1cc(ccc1C....
106 2D0K Kd = 9.51 uM FOL C19 H19 N7 O6 c1cc(ccc1C....
107 1DRA - MTX C20 H22 N8 O5 CN(Cc1cnc2....
108 1RC4 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
109 5Z6M - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
110 2ANQ ic50 = 0.075 uM C1A C14 H22 N8 S2 [H]/N=C(/N....
111 4PSY - FOL C19 H19 N7 O6 c1cc(ccc1C....
112 4KJJ - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
113 5CCC - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
114 3QYO Ki = 7 uM Q24 C8 H8 N4 c1ccc2c(c1....
115 6DFR Kd = 24 uM NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
116 4P68 - MTX C20 H22 N8 O5 CN(Cc1cnc2....
117 1RX1 Kd = 24 uM NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
118 1TDR - MTX C20 H22 N8 O5 CN(Cc1cnc2....
119 3OCH - 2MX C49 H62 N18 O8 CN(Cc1cnc2....
120 7DFR - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
121 4PSS - FOL C19 H19 N7 O6 c1cc(ccc1C....
122 5UJX - FOL C19 H19 N7 O6 c1cc(ccc1C....
123 2DRC Kd = 0.13 nM MTX C20 H22 N8 O5 CN(Cc1cnc2....
124 3R33 Ki = 0.8 uM 6ME C9 H14 N4 C[C@H]1CCc....
125 1RB3 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
126 1DHI Kd = 55 nM MTX C20 H22 N8 O5 CN(Cc1cnc2....
127 1DYI - FOL C19 H19 N7 O6 c1cc(ccc1C....
128 1RA2 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
129 4DFR - MTX C20 H22 N8 O5 CN(Cc1cnc2....
130 4PST - FOL C19 H19 N7 O6 c1cc(ccc1C....
131 5UIO - 8DM C12 H14 N2 O5 c1cc(ccc1C....
132 3DAU - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
133 4NX7 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
134 3QL3 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
135 4PTH - FOL C19 H19 N7 O6 c1cc(ccc1C....
136 4GH8 Kd = 2.6 uM NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
137 4P3R - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
138 3QL0 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
139 4P66 - MTX C20 H22 N8 O5 CN(Cc1cnc2....
140 5W3Q - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
141 5CC9 - DDF C21 H25 N5 O6 c1cc(ccc1C....
142 1DRB - MTX C20 H22 N8 O5 CN(Cc1cnc2....
143 1RG7 Kd = 0.7 nM MTX C20 H22 N8 O5 CN(Cc1cnc2....
144 1DDS - MTX C20 H22 N8 O5 CN(Cc1cnc2....
145 1DRH Kd = 24 uM NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
146 4QLF - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
147 1RH3 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
148 1RA8 - FOL C19 H19 N7 O6 c1cc(ccc1C....
149 1DHJ Kd = 281 nM MTX C20 H22 N8 O5 CN(Cc1cnc2....
150 4PTJ - FOL C19 H19 N7 O6 c1cc(ccc1C....
151 1RX3 - MTX C20 H22 N8 O5 CN(Cc1cnc2....
152 5UIH Kd = 0.188 mM 8CV C10 H15 N5 [H]/N=C(/N....
153 5Z6F - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
154 1DYH - DZF C20 H20 N6 O6 c1cc(ccc1C....
155 1RX9 Kd = 24 uM NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
156 3DRC Kd = 0.7 nM MTX C20 H22 N8 O5 CN(Cc1cnc2....
157 1DDR - MTX C20 H22 N8 O5 CN(Cc1cnc2....
158 1JOL - FFO C20 H23 N7 O7 c1cc(ccc1C....
159 1RX4 - DDF C21 H25 N5 O6 c1cc(ccc1C....
160 1RA3 - MTX C20 H22 N8 O5 CN(Cc1cnc2....
161 5Z6L - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
162 4P3Q - FOL C19 H19 N7 O6 c1cc(ccc1C....
163 4KJK - FOL C19 H19 N7 O6 c1cc(ccc1C....
164 1RF7 - DHF C19 H21 N7 O6 c1cc(ccc1C....
165 1RX5 - DDF C21 H25 N5 O6 c1cc(ccc1C....
166 4QLE - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
167 1RX2 - FOL C19 H19 N7 O6 c1cc(ccc1C....
168 1RX7 - FOL C19 H19 N7 O6 c1cc(ccc1C....
169 4NX6 - FOL C19 H19 N7 O6 c1cc(ccc1C....
170 5Z6K - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
171 1DYJ - DDF C21 H25 N5 O6 c1cc(ccc1C....
172 4KJL - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
173 3IX9 Ki = 3.9 nM MTX C20 H22 N8 O5 CN(Cc1cnc2....
174 3DFR ic50 = 3 nM MTX C20 H22 N8 O5 CN(Cc1cnc2....
175 1M79 ic50 = 320 nM MQ1 C15 H14 N4 O2 COc1ccc(cc....
176 3QLR ic50 = 45 nM QLR C19 H24 N4 O3 CC[C@@H](C....
177 1AOE Ki = 0.22 nM GW3 C15 H19 N5 CCC(CC)n1c....
178 1IA3 ic50 = 8 nM TQ5 C18 H20 N4 S CC(C)(C)c1....
179 4HOF ic50 = 20 nM 18H C22 H22 N4 O Cc1c(c(nc(....
180 3QLW ic50 = 100 nM N22 C17 H20 N4 O2 CCc1c(c(nc....
181 1IA1 ic50 = 0.034 uM TQ3 C14 H12 N4 S c1ccc(cc1)....
182 3QLS ic50 = 33 nM 55V C19 H24 N4 O3 Cc1c(c(nc(....
183 1AI9 - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
184 1IA4 ic50 = 0.13 uM TQ6 C18 H19 N5 O S c1cc2c(c(c....
185 4HOE ic50 = 36 nM 18G C23 H24 N4 O2 Cc1c(c(nc(....
186 1M7A ic50 = 9 nM MQU C15 H19 N5 O2 COCC(COC)n....
187 1M78 ic50 = 52 nM CLZ C8 H8 Cl N5 O2 c1cc2c(c(c....
188 1IA2 ic50 = 0.023 uM TQ4 C15 H14 N4 S Cc1ccc(cc1....
189 3QLZ ic50 = 15 nM QLZ C18 H22 N4 O2 CCCc1c(c(n....
190 3EEK ic50 = 0.61 nM 53S C23 H24 N4 O Cc1ccc(cc1....
191 3CSE ic50 = 8.2 nM N22 C17 H20 N4 O2 CCc1c(c(nc....
192 3QLX ic50 = 27 nM QLR C19 H24 N4 O3 CC[C@@H](C....
193 3EEJ ic50 = 7.3 nM 53R C22 H22 N4 O Cc1c(c(nc(....
194 3EEM ic50 = 5.5 nM 53V C24 H26 N4 O Cc1cccc(c1....
195 4HOG ic50 = 5.5 nM 18H C22 H22 N4 O Cc1c(c(nc(....
196 3IA4 - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
197 1DR6 - HBI C9 H13 N5 O3 C[C@@H]([C....
198 1DR1 - HBI C9 H13 N5 O3 C[C@@H]([C....
199 1DR3 - HBI C9 H13 N5 O3 C[C@@H]([C....
200 1DR4 - HBI C9 H13 N5 O3 C[C@@H]([C....
201 1DR7 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
202 1DR2 - TAP C21 H28 N7 O16 P3 S c1cc(c[n+]....
203 1DR5 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
204 8DFR - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
205 4ELG Ki = 6.9 nM 52J C28 H32 N6 O3 CC(C)C[C@H....
206 3DAT - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
207 3E0B ic50 = 0.89 uM N22 C17 H20 N4 O2 CCc1c(c(nc....
208 2QK8 ic50 ~ 20 nM MTX C20 H22 N8 O5 CN(Cc1cnc2....
209 4ELE Ki = 13.4 nM 31I C27 H30 N6 O3 CC(C)[C@H]....
210 4ELH Ki = 8.2 nM 53I C28 H30 N6 O3 CC(=C[C@@H....
211 3FL8 ic50 = 54 nM RAR C27 H30 N6 O3 CCC[C@H]1c....
212 4ELF Ki = 9.4 nM 35I C27 H27 F3 N6 O3 COc1cc(cc(....
213 3FL9 ic50 = 77 mM TOP C14 H18 N4 O3 COc1cc(cc(....
214 1S3Y ic50 = 210 nM TQT C17 H33 N5 C1CCC2C(C1....
215 4IXG ic50 = 0.076 uM IXG C14 H14 N6 CN(c1ccccc....
216 2FZH ic50 = 0.049 nM DH1 C17 H22 N4 O4 COc1ccc(cc....
217 4CD2 - FOL C19 H19 N7 O6 c1cc(ccc1C....
218 3NZC - D2O C24 H25 N5 O2 Cc1c(cnc2c....
219 3NZA - D2K C22 H27 N5 O4 CCOC(=O)CC....
220 4G8Z Ki = 227 nM TOP C14 H18 N4 O3 COc1cc(cc(....
221 3NZ6 ic50 = 1.3 nM D2J C22 H27 N5 O4 Cc1c(cnc2c....
222 1CD2 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
223 3NZB ic50 = 35 nM D2N C24 H31 N5 O4 CCOC(=O)CC....
224 3NZ9 ic50 = 6.5 nM D2K C22 H27 N5 O4 CCOC(=O)CC....
225 1DYR ic50 = 20 uM TOP C14 H18 N4 O3 COc1cc(cc(....
226 3TD8 ic50 = 1.2 nM D2R C22 H23 N5 O3 Cc1c(cnc2c....
227 1LY3 ic50 = 87 nM COG C18 H21 N5 O2 CN(Cc1cc(c....
228 3CD2 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
229 1VJ3 ic50 = 0.17 uM TAB C23 H26 Cl N7 O2 CCc1c(c(nc....
230 1E26 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
231 1DAJ Ki = 6.5 nM MOT C20 H22 N6 O6 C[N@](Cc1c....
232 2FZI ic50 = 1 nM DH3 C19 H22 N4 O4 COc1cc(cc(....
233 4IXE - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
234 1KLK ic50 = 0.21 uM PMD C21 H17 N7 c1ccc2c(c1....
235 2CD2 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
236 4IXF - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
237 1LY4 ic50 = 76 nM COQ C17 H20 N6 O2 CN(Cc1cc(c....
238 4M7V Ki = 4.5 nM RAR C27 H30 N6 O3 CCC[C@H]1c....
239 4M7U - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
240 2W9S Kd = 2370 nM NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
241 4OR7 ic50 = 23 nM 25U C19 H18 N6 CCc1c(c(nc....
242 5DXV - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 39B; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 39E 1 1
2 39B 1 1
Ligand no: 2; Ligand: 39E; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 39E 1 1
2 39B 1 1
Ligand no: 3; Ligand: NDP; Similar ligands found: 172
No: Ligand ECFP6 Tc MDL keys Tc
1 NDP 1 1
2 0WD 0.827273 1
3 NAI 0.803738 0.986842
4 NMN AMP PO4 0.794643 0.948052
5 NPW 0.692308 0.962025
6 NZQ 0.686441 0.987013
7 1DG 0.68 1
8 DG1 0.68 1
9 A2R 0.650943 0.909091
10 A22 0.64486 0.934211
11 TXP 0.644628 0.924051
12 ATR 0.640777 0.894737
13 NA7 0.636364 0.886076
14 XNP 0.620968 0.949367
15 AP0 0.598361 0.948718
16 A2P 0.598039 0.881579
17 NJP 0.574803 0.923077
18 25L 0.550847 0.934211
19 ODP 0.550388 0.936709
20 NAX 0.544 0.949367
21 25A 0.53913 0.921053
22 80F 0.537879 0.914634
23 2AM 0.529412 0.87013
24 6V0 0.519685 0.974026
25 NAP 0.514493 0.922078
26 7L1 0.507143 0.763441
27 EAD 0.507143 0.949367
28 A2D 0.504673 0.921053
29 TXE 0.503876 0.935897
30 NA0 0.496454 0.910256
31 TXD 0.496124 0.911392
32 SAP 0.495575 0.875
33 AGS 0.495575 0.875
34 P1H 0.493056 0.925926
35 CO7 0.489796 0.791209
36 TAP 0.489362 0.864198
37 PAP 0.482456 0.907895
38 BA3 0.481818 0.921053
39 NAJ PZO 0.478261 0.924051
40 ATP 0.477876 0.921053
41 HEJ 0.477876 0.921053
42 B4P 0.477477 0.921053
43 AP5 0.477477 0.921053
44 ADP 0.477477 0.921053
45 OAD 0.47541 0.897436
46 AR6 0.473684 0.896104
47 AQP 0.473684 0.921053
48 5FA 0.473684 0.921053
49 APR 0.473684 0.896104
50 AN2 0.473214 0.909091
51 3OD 0.467742 0.897436
52 50T 0.464912 0.884615
53 NAJ PYZ 0.464789 0.879518
54 9X8 0.463415 0.851852
55 PO4 PO4 A A A A PO4 0.463415 0.857143
56 V3L 0.461538 0.896104
57 2A5 0.46087 0.85
58 AT4 0.460177 0.886076
59 A1R 0.459016 0.841463
60 4AD 0.459016 0.875
61 ADQ 0.459016 0.897436
62 OVE 0.458716 0.8375
63 OMR 0.458647 0.813953
64 PPS 0.457627 0.811765
65 AD9 0.456897 0.897436
66 CA0 0.45614 0.897436
67 M33 0.45614 0.884615
68 ADJ 0.455882 0.879518
69 A3P 0.455357 0.894737
70 ACP 0.452174 0.897436
71 ENP 0.451613 0.85
72 UP5 0.451128 0.948052
73 SRP 0.45 0.8625
74 ANP 0.449153 0.897436
75 ACQ 0.449153 0.897436
76 PRX 0.448276 0.82716
77 A3R 0.447154 0.841463
78 5AL 0.445378 0.884615
79 7D4 0.443478 0.8375
80 ADX 0.443478 0.811765
81 6YZ 0.438017 0.897436
82 A 0.436364 0.894737
83 AMP 0.436364 0.894737
84 4TC 0.433824 0.924051
85 7D3 0.433628 0.8375
86 DCA 0.433566 0.788889
87 ETB 0.433566 0.797753
88 BIS 0.433071 0.864198
89 1ZZ 0.433071 0.802326
90 00A 0.432 0.864198
91 ATF 0.429752 0.886076
92 DQV 0.428571 0.934211
93 0T1 0.427586 0.788889
94 5SV 0.427419 0.788235
95 8QN 0.427419 0.884615
96 3AM 0.427273 0.857143
97 N01 0.426573 0.884615
98 PR8 0.425197 0.811765
99 LAD 0.425197 0.821429
100 WAQ 0.425197 0.841463
101 DTP 0.425 0.8375
102 AMO 0.424 0.886076
103 PAJ 0.424 0.843373
104 APC 0.423729 0.886076
105 UPA 0.423358 0.935897
106 48N 0.422222 0.853659
107 FYA 0.421875 0.860759
108 PTJ 0.421875 0.853659
109 CNA 0.421429 0.910256
110 PUA 0.42069 0.9125
111 DND 0.419118 0.910256
112 NXX 0.419118 0.910256
113 AV2 0.418033 0.848101
114 COA 0.417808 0.788889
115 3UK 0.417323 0.897436
116 OOB 0.416 0.909091
117 IVC 0.415584 0.78022
118 DAT 0.415254 0.8375
119 NDO 0.414966 0.897436
120 139 0.414286 0.901235
121 B5V 0.414062 0.886076
122 T99 0.413223 0.886076
123 TAT 0.413223 0.886076
124 3AT 0.413223 0.896104
125 YLB 0.413043 0.784091
126 62F 0.4125 0.823529
127 ABM 0.412281 0.848101
128 B5M 0.412214 0.875
129 YAP 0.412214 0.875
130 YLP 0.411765 0.784091
131 NB8 0.410853 0.853659
132 ME8 0.410853 0.802326
133 SON 0.410256 0.886076
134 DLL 0.409449 0.909091
135 AHX 0.409449 0.853659
136 CAO 0.409396 0.763441
137 30N 0.409396 0.72449
138 AMX 0.409396 0.797753
139 COS 0.409396 0.771739
140 7D5 0.409091 0.8125
141 4UW 0.408759 0.9125
142 F2R 0.408451 0.825581
143 APX 0.407692 0.841463
144 SRA 0.40708 0.85
145 CMX 0.406667 0.788889
146 SCO 0.406667 0.788889
147 TYM 0.405797 0.886076
148 COD 0.405594 0.777778
149 CA6 0.405229 0.70297
150 OXK 0.405229 0.771739
151 AP2 0.405172 0.886076
152 A12 0.405172 0.886076
153 9SN 0.40458 0.853659
154 LAQ 0.404412 0.802326
155 T5A 0.404255 0.914634
156 FAM 0.403974 0.771739
157 ACO 0.403974 0.763441
158 FCX 0.403974 0.763441
159 VO4 ADP 0.403226 0.860759
160 ADP VO4 0.403226 0.860759
161 YLC 0.402878 0.823529
162 1VU 0.402597 0.763441
163 B5Y 0.401515 0.875
164 FA5 0.401515 0.886076
165 HAX 0.401316 0.771739
166 AR6 AR6 0.4 0.871795
167 CAJ 0.4 0.771739
168 AFH 0.4 0.843373
169 APU 0.4 0.923077
170 A U 0.4 0.898734
171 TXA 0.4 0.886076
172 4UU 0.4 0.948052
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1U72; Ligand: NDP; Similar sites found with APoc: 183
This union binding pocket(no: 1) in the query (biounit: 1u72.bio1) has 51 residues
No: Leader PDB Ligand Sequence Similarity
1 4NTO 1PW None
2 3KPE TM3 None
3 1NXJ TLA None
4 1NU4 MLA None
5 4AG9 COA None
6 5CHR 4NC None
7 5HWK BEZ None
8 3F6R FMN None
9 5AHO TLA 1.07527
10 3PLS ANP 1.6129
11 1QSN COA 1.85185
12 1Q2D COA 1.85185
13 3KIF GDL 1.88679
14 5AJU RP5 2.15054
15 1T9D P22 2.15054
16 5WKC TP9 2.15054
17 2NUN ADP 2.15054
18 4NAE 1GP 2.15054
19 1UAY ADN 2.15054
20 1V2G OCA 2.15054
21 2FKA BEF 2.32558
22 4XPL ACO 2.45399
23 3MG9 GHP 3MY 3FG GHP GHP OMY 3FG 2.68817
24 4XT8 TMQ 2.68817
25 4XT8 NAP 2.68817
26 1XX6 ADP 2.68817
27 5ZI9 FLC 2.68817
28 2AWN ADP 2.68817
29 2IYA UDP 2.68817
30 1MVN FMN 2.68817
31 3HBF UDP 2.68817
32 1NW4 IMH 2.68817
33 4XFR CIT 2.68817
34 5G1X ADP 2.68817
35 3PMA SCR 2.68817
36 1KIJ NOV 2.68817
37 2FFU UDP 2.68817
38 1KYZ SAH 2.68817
39 5AHW CMP 2.72109
40 3QPB URA 3.22581
41 2PZE ATP 3.22581
42 6G33 5ID 3.22581
43 2FT0 ACO 3.22581
44 2WE5 ADP 3.22581
45 4GNI ATP 3.22581
46 2WJG GDP 3.22581
47 3SP6 IL2 3.22581
48 3KN5 ANP 3.22581
49 3KC1 2T6 3.22581
50 3ALN ANP 3.22581
51 4GGL CJC 3.25581
52 4RT1 C2E 3.57143
53 1Q7E MET 3.76344
54 1GOJ ADP 3.76344
55 5LY1 PPI 3.76344
56 2WQN ADP 3.76344
57 2HNK SAH 3.76344
58 3EB9 FLC 3.76344
59 5ZBL AMP 3.76344
60 5LX9 OLB 3.76344
61 5V7I 8Z1 3.76344
62 2WOE AR6 3.76344
63 1LDN NAD 3.76344
64 4F06 PHB 4.30108
65 5GLN XYP XYP XYP 4.30108
66 3WCS MAN NAG 4.30108
67 3WCS MAN NAG GAL 4.30108
68 2JC9 ADN 4.30108
69 5H4S RAM 4.30108
70 2WIC GNP 4.30108
71 4HA9 NDP 4.30108
72 1RX0 2MC 4.30108
73 1NLM UD1 4.30108
74 3QKD HI0 4.41989
75 4R57 ACO 4.54545
76 5URY PAM 4.79452
77 5A96 GTP 4.83871
78 5KJW 53C 4.83871
79 5LX6 78P 4.83871
80 3C0G 3AM 4.83871
81 3W54 RNB 4.83871
82 2OG2 MLI 4.83871
83 2OFW ADX 4.83871
84 5G3L SIA 5.05051
85 6BR9 PGV 5.29248
86 4UCC ZKW 5.37634
87 5WBF LAC 5.37634
88 1KQN NAD 5.37634
89 4X1T UDP 5.37634
90 5E5U MLI 5.91398
91 1PFK ADP 5.91398
92 2IVD ACJ 5.91398
93 5EXA 5SO 5.91398
94 3RK0 AMP 5.91398
95 6BK3 UDP 5.91398
96 3RK1 ATP 5.91398
97 3VGL ANP 5.91398
98 2D7I UDP 5.91398
99 5KVA SAM 5.91398
100 4ONQ SFG 5.91398
101 2VAT COA 5.91398
102 2ACV UDP 6.45161
103 3HWW AKG 6.45161
104 2OBM ADP 6.45161
105 4MJ0 SIA SIA 6.45161
106 5ABX MGP 6.45161
107 3IP8 B85 6.45161
108 4I67 G G G RPC 6.89655
109 5TV6 PML 6.98925
110 2VQD AP2 6.98925
111 5NM7 GLY 7.52688
112 3B6C SDN 7.52688
113 2XT3 ADP 7.52688
114 4V1F BQ1 7.52688
115 4DE3 DN8 7.52688
116 5TWO 7MV 7.52688
117 2CE7 ADP 7.52688
118 2PRG BRL 7.52688
119 1GXU 2HP 7.69231
120 2EFX NFA 8.06452
121 5XET ME8 8.06452
122 5N5D SAM 8.06452
123 5ZZ6 NAD 8.06452
124 3CM2 X23 8.46154
125 5CX6 CDP 8.60215
126 4KVL PLM 8.60215
127 2A19 ANP 8.60215
128 1YQT ADP 8.60215
129 2RDE C2E 8.60215
130 2X1L ADN 8.60215
131 5OVK NDP 8.60215
132 3CV2 COA 9.13978
133 3R4S SIA 9.67742
134 3ZIA ADP 9.67742
135 4UBS DIF 9.67742
136 3G2O SAM 9.67742
137 1LL2 UPG 9.67742
138 6BR8 6OU 10.7527
139 5VCM UDP 10.7527
140 5B0I BOG 10.7527
141 6BR8 PGV 10.7527
142 1U5R ATP 10.7527
143 3AB3 GDP 10.7527
144 5NNT DPV 10.8108
145 5IRN ADP 11.2903
146 1ZDU P3A 11.2903
147 5OSW AE4 11.828
148 4AVB ACO 12.3656
149 1NJF ADP 12.3656
150 5C9P FUC 12.9032
151 5Z5I XYP 12.9032
152 5DX3 EST 12.9032
153 2BJ4 OHT 12.9032
154 1PIG BGC 13.4409
155 3UXM 0DN 13.4409
156 5JZJ AN2 13.4409
157 4G86 BNT 13.9785
158 4IF4 BEF 13.9785
159 4HEQ FMN 14.3836
160 3A06 NDP 14.5161
161 2WOR 2AN 15
162 3WQM B29 15.0538
163 5Y4R C2E 15.5914
164 6EOA FMN 15.5914
165 5K21 6QF 15.6028
166 3V8S 0HD 17.7419
167 1HBK MYR 17.9775
168 5I8F ML1 18.1818
169 4X9D U5P 19.7183
170 5T96 79J 19.8925
171 2QV7 ADP 20.4301
172 1MFD GLA MMA ABE 20.4301
173 2Y69 CHD 20.6349
174 5M42 FMN 22.5806
175 5XLY C2E 23.1183
176 5W97 CHD 23.2143
177 5Z84 CHD 23.2143
178 5ZCO CHD 23.2143
179 2GWH PCI 24.1935
180 2IYF UDP 24.1935
181 4IA6 EIC 26.8817
182 2F2U M77 27.957
183 1XXA ARG 39.7436
Pocket No.: 2; Query (leader) PDB : 1U72; Ligand: MTX; Similar sites found with APoc: 183
This union binding pocket(no: 2) in the query (biounit: 1u72.bio1) has 51 residues
No: Leader PDB Ligand Sequence Similarity
1 4NTO 1PW None
2 3KPE TM3 None
3 1NXJ TLA None
4 1NU4 MLA None
5 4AG9 COA None
6 5CHR 4NC None
7 5HWK BEZ None
8 3F6R FMN None
9 5AHO TLA 1.07527
10 3PLS ANP 1.6129
11 1QSN COA 1.85185
12 1Q2D COA 1.85185
13 3KIF GDL 1.88679
14 5AJU RP5 2.15054
15 1T9D P22 2.15054
16 5WKC TP9 2.15054
17 2NUN ADP 2.15054
18 4NAE 1GP 2.15054
19 1UAY ADN 2.15054
20 1V2G OCA 2.15054
21 2FKA BEF 2.32558
22 4XPL ACO 2.45399
23 3MG9 GHP 3MY 3FG GHP GHP OMY 3FG 2.68817
24 4XT8 TMQ 2.68817
25 4XT8 NAP 2.68817
26 1XX6 ADP 2.68817
27 5ZI9 FLC 2.68817
28 2AWN ADP 2.68817
29 2IYA UDP 2.68817
30 1MVN FMN 2.68817
31 3HBF UDP 2.68817
32 1NW4 IMH 2.68817
33 4XFR CIT 2.68817
34 5G1X ADP 2.68817
35 3PMA SCR 2.68817
36 1KIJ NOV 2.68817
37 2FFU UDP 2.68817
38 1KYZ SAH 2.68817
39 5AHW CMP 2.72109
40 3QPB URA 3.22581
41 2PZE ATP 3.22581
42 6G33 5ID 3.22581
43 2FT0 ACO 3.22581
44 2WE5 ADP 3.22581
45 4GNI ATP 3.22581
46 2WJG GDP 3.22581
47 3SP6 IL2 3.22581
48 3KN5 ANP 3.22581
49 3KC1 2T6 3.22581
50 3ALN ANP 3.22581
51 4GGL CJC 3.25581
52 4RT1 C2E 3.57143
53 1Q7E MET 3.76344
54 1GOJ ADP 3.76344
55 5LY1 PPI 3.76344
56 2WQN ADP 3.76344
57 2HNK SAH 3.76344
58 3EB9 FLC 3.76344
59 5ZBL AMP 3.76344
60 5LX9 OLB 3.76344
61 5V7I 8Z1 3.76344
62 2WOE AR6 3.76344
63 1LDN NAD 3.76344
64 4F06 PHB 4.30108
65 5GLN XYP XYP XYP 4.30108
66 3WCS MAN NAG 4.30108
67 3WCS MAN NAG GAL 4.30108
68 2JC9 ADN 4.30108
69 5H4S RAM 4.30108
70 2WIC GNP 4.30108
71 4HA9 NDP 4.30108
72 1RX0 2MC 4.30108
73 1NLM UD1 4.30108
74 3QKD HI0 4.41989
75 4R57 ACO 4.54545
76 5URY PAM 4.79452
77 5A96 GTP 4.83871
78 5KJW 53C 4.83871
79 5LX6 78P 4.83871
80 3C0G 3AM 4.83871
81 3W54 RNB 4.83871
82 2OG2 MLI 4.83871
83 2OFW ADX 4.83871
84 5G3L SIA 5.05051
85 6BR9 PGV 5.29248
86 4UCC ZKW 5.37634
87 5WBF LAC 5.37634
88 1KQN NAD 5.37634
89 4X1T UDP 5.37634
90 5E5U MLI 5.91398
91 1PFK ADP 5.91398
92 2IVD ACJ 5.91398
93 5EXA 5SO 5.91398
94 3RK0 AMP 5.91398
95 6BK3 UDP 5.91398
96 3RK1 ATP 5.91398
97 3VGL ANP 5.91398
98 2D7I UDP 5.91398
99 5KVA SAM 5.91398
100 4ONQ SFG 5.91398
101 2VAT COA 5.91398
102 2ACV UDP 6.45161
103 3HWW AKG 6.45161
104 2OBM ADP 6.45161
105 4MJ0 SIA SIA 6.45161
106 5ABX MGP 6.45161
107 3IP8 B85 6.45161
108 4I67 G G G RPC 6.89655
109 5TV6 PML 6.98925
110 2VQD AP2 6.98925
111 5NM7 GLY 7.52688
112 3B6C SDN 7.52688
113 2XT3 ADP 7.52688
114 4V1F BQ1 7.52688
115 4DE3 DN8 7.52688
116 5TWO 7MV 7.52688
117 2CE7 ADP 7.52688
118 2PRG BRL 7.52688
119 1GXU 2HP 7.69231
120 2EFX NFA 8.06452
121 5XET ME8 8.06452
122 5N5D SAM 8.06452
123 5ZZ6 NAD 8.06452
124 3CM2 X23 8.46154
125 5CX6 CDP 8.60215
126 4KVL PLM 8.60215
127 2A19 ANP 8.60215
128 1YQT ADP 8.60215
129 2RDE C2E 8.60215
130 2X1L ADN 8.60215
131 5OVK NDP 8.60215
132 3CV2 COA 9.13978
133 3R4S SIA 9.67742
134 3ZIA ADP 9.67742
135 4UBS DIF 9.67742
136 3G2O SAM 9.67742
137 1LL2 UPG 9.67742
138 6BR8 6OU 10.7527
139 5VCM UDP 10.7527
140 5B0I BOG 10.7527
141 6BR8 PGV 10.7527
142 1U5R ATP 10.7527
143 3AB3 GDP 10.7527
144 5NNT DPV 10.8108
145 5IRN ADP 11.2903
146 1ZDU P3A 11.2903
147 5OSW AE4 11.828
148 4AVB ACO 12.3656
149 1NJF ADP 12.3656
150 5C9P FUC 12.9032
151 5Z5I XYP 12.9032
152 5DX3 EST 12.9032
153 2BJ4 OHT 12.9032
154 1PIG BGC 13.4409
155 3UXM 0DN 13.4409
156 5JZJ AN2 13.4409
157 4G86 BNT 13.9785
158 4IF4 BEF 13.9785
159 4HEQ FMN 14.3836
160 3A06 NDP 14.5161
161 2WOR 2AN 15
162 3WQM B29 15.0538
163 5Y4R C2E 15.5914
164 6EOA FMN 15.5914
165 5K21 6QF 15.6028
166 3V8S 0HD 17.7419
167 1HBK MYR 17.9775
168 5I8F ML1 18.1818
169 4X9D U5P 19.7183
170 5T96 79J 19.8925
171 2QV7 ADP 20.4301
172 1MFD GLA MMA ABE 20.4301
173 2Y69 CHD 20.6349
174 5M42 FMN 22.5806
175 5XLY C2E 23.1183
176 5W97 CHD 23.2143
177 5Z84 CHD 23.2143
178 5ZCO CHD 23.2143
179 2GWH PCI 24.1935
180 2IYF UDP 24.1935
181 4IA6 EIC 26.8817
182 2F2U M77 27.957
183 1XXA ARG 39.7436
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