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Receptor
PDB id Resolution Class Description Source Keywords
2W9G 1.95 Å EC: 1.5.1.3 WILD-TYPE STAPHYLOCOCCUS AUREUS DHFR IN COMPLEX WITH NADPH AND TRIMETHOPRIM STAPHYLOCOCCUS AUREUS OXIDOREDUCTASE ONE-CARBON METABOLISM
Ref.: STRUCTURAL COMPARISON OF CHROMOSOMAL AND EXOGENOUS DIHYDROFOLATE REDUCTASE FROM STAPHYLOCOCCUS AUREUS IN COMPLEX WITH THE POTENT INHIBITOR TRIMETHOPRIM. PROTEINS V. 76 706 2009
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
NDP A:1160;
Valid;
none;
Kd = 8.1 nM
745.421 C21 H30 N7 O17 P3 c1nc(...
TOP A:1159;
Valid;
none;
Kd = 0.97 nM
290.318 C14 H18 N4 O3 COc1c...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4LAE 1.69 Å EC: 1.5.1.3 STRUCTURE-BASED DESIGN OF NEW DIHYDROFOLATE REDUCTASE ANTIBA AGENTS: 7-(BENZIMIDAZOL-1-YL)-2,4-DIAMINOQUINAZOLINES STAPHYLOCOCCUS AUREUS DHFR PROTEIN-INHIBITOR COMPLEX FOLATE NADPH OXIDOREDUCTAOXIDOREDUCTASE INHIBITOR COMPLEX
Ref.: STRUCTURE-BASED DESIGN OF NEW DIHYDROFOLATE REDUCTA ANTIBACTERIAL AGENTS: 7-(BENZIMIDAZOL-1-YL)-2,4-DIAMINOQUINAZOLINES. J.MED.CHEM. V. 57 651 2014
Members (41)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 28 families.
1 3FQC ic50 = 0.064 uM 55V C19 H24 N4 O3 Cc1c(c(nc(....
2 3SQY Ki = 2.7 nM Q11 C15 H14 N4 O COc1ccccc1....
3 3FQZ ic50 = 0.17 uM 11F C22 H22 N4 O Cc1c(c(nc(....
4 3FRF Ki = 0.003 uM XCF C19 H22 N4 O3 COc1cc(c2c....
5 3FQO ic50 = 0.67 uM N22 C17 H20 N4 O2 CCc1c(c(nc....
6 3SRU Ki = 0.02 nM Q26 C23 H23 N5 O3 S CCOc1ccc(c....
7 3FY9 Ki = 3.5 nM XCF C19 H22 N4 O3 COc1cc(c2c....
8 4LEK Ki = 0.16 nM 1DN C20 H17 N7 O2 S COc1cc2c(c....
9 4TU5 ic50 = 18 nM 06W C22 H23 N5 O CCc1c(c(nc....
10 2W9G Kd = 8.1 nM NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
11 3SRQ Ki = 0.48 nM Q19 C17 H16 N4 O Cc1cc2c(cc....
12 4LAG Ki = 0.011 nM 1VN C20 H16 Cl N7 S Cc1cc2c(cc....
13 3M08 Ki = 2.8 nM RAR C27 H30 N6 O3 CCC[C@H]1c....
14 3FYW Ki = 0.23 nM I2H C19 H22 N4 O3 COc1cc(c2c....
15 3FRD - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
16 3F0Q Ki = 10 nM 52V C24 H26 N4 O Cc1cccc(c1....
17 2W9H Kd = 430 nM TOP C14 H18 N4 O3 COc1cc(cc(....
18 4LAE Ki = 0.002 nM 1VM C20 H17 N7 S Cc1cc2c(cc....
19 3FYV Ki = 0.22 nM XCF C19 H22 N4 O3 COc1cc(c2c....
20 3F0U ic50 = 0.19 uM 53R C22 H22 N4 O Cc1c(c(nc(....
21 3FQ0 ic50 = 0.068 uM N22 C17 H20 N4 O2 CCc1c(c(nc....
22 3FQF ic50 = 0.75 uM 55V C19 H24 N4 O3 Cc1c(c(nc(....
23 3SRS Ki = 0.76 nM M23 C17 H17 Br N4 O CCOc1ccc(c....
24 3F0B ic50 = 0.061 uM 53R C22 H22 N4 O Cc1c(c(nc(....
25 3FRA Ka = 76000000 M^-1 I2H C19 H22 N4 O3 COc1cc(c2c....
26 5ISQ Ki = 158.3 nM U06 C23 H22 N4 O3 CCc1c(c(nc....
27 4FGH Ki = 2.9 nM 0U6 C30 H34 N6 O3 CCc1c(c(nc....
28 3FRB Ka = 5800000 M^-1 TOP C14 H18 N4 O3 COc1cc(cc(....
29 3SRR Ki = 0.24 nM Q20 C18 H18 N4 O2 CCOc1ccc(c....
30 5JG0 ic50 = 0.01 uM UC9 C24 H22 N4 O4 CCc1c(c(nc....
31 3FQV ic50 = 0.77 uM 11F C22 H22 N4 O Cc1c(c(nc(....
32 5ISP Ki = 11.75 nM U06 C23 H22 N4 O3 CCc1c(c(nc....
33 4LAH Ki = 0.096 nM 1VO C20 H17 N7 S Cc1cc2c(cc....
34 3SRW Ki = 0.026 nM Q27 C21 H20 N4 O CCOc1ccc2c....
35 3I8A Ki = 0.12 uM N22 C17 H20 N4 O2 CCc1c(c(nc....
36 3M09 Ki = 0.9 nM RAR C27 H30 N6 O3 CCC[C@H]1c....
37 4FGG Ki = 4.1 nM 0U5 C31 H36 N6 O3 CCCc1c(c(n....
38 3FRE Ki = 0.0006 uM TOP C14 H18 N4 O3 COc1cc(cc(....
39 5IST Ki = 3.89 nM U06 C23 H22 N4 O3 CCc1c(c(nc....
40 3FY8 Ki = 0.9 nM I2H C19 H22 N4 O3 COc1cc(c2c....
41 3SR5 Ki = 0.35 nM Q12 C17 H18 N4 O2 Cc1cc2c(cc....
70% Homology Family (42)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 22 families.
1 3FQC ic50 = 0.064 uM 55V C19 H24 N4 O3 Cc1c(c(nc(....
2 3SQY Ki = 2.7 nM Q11 C15 H14 N4 O COc1ccccc1....
3 3FQZ ic50 = 0.17 uM 11F C22 H22 N4 O Cc1c(c(nc(....
4 3FRF Ki = 0.003 uM XCF C19 H22 N4 O3 COc1cc(c2c....
5 3FQO ic50 = 0.67 uM N22 C17 H20 N4 O2 CCc1c(c(nc....
6 3SRU Ki = 0.02 nM Q26 C23 H23 N5 O3 S CCOc1ccc(c....
7 3FY9 Ki = 3.5 nM XCF C19 H22 N4 O3 COc1cc(c2c....
8 4LEK Ki = 0.16 nM 1DN C20 H17 N7 O2 S COc1cc2c(c....
9 4TU5 ic50 = 18 nM 06W C22 H23 N5 O CCc1c(c(nc....
10 2W9G Kd = 8.1 nM NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
11 3SRQ Ki = 0.48 nM Q19 C17 H16 N4 O Cc1cc2c(cc....
12 4LAG Ki = 0.011 nM 1VN C20 H16 Cl N7 S Cc1cc2c(cc....
13 3M08 Ki = 2.8 nM RAR C27 H30 N6 O3 CCC[C@H]1c....
14 3FYW Ki = 0.23 nM I2H C19 H22 N4 O3 COc1cc(c2c....
15 3FRD - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
16 3F0Q Ki = 10 nM 52V C24 H26 N4 O Cc1cccc(c1....
17 2W9H Kd = 430 nM TOP C14 H18 N4 O3 COc1cc(cc(....
18 4LAE Ki = 0.002 nM 1VM C20 H17 N7 S Cc1cc2c(cc....
19 3FYV Ki = 0.22 nM XCF C19 H22 N4 O3 COc1cc(c2c....
20 3F0U ic50 = 0.19 uM 53R C22 H22 N4 O Cc1c(c(nc(....
21 3FQ0 ic50 = 0.068 uM N22 C17 H20 N4 O2 CCc1c(c(nc....
22 3FQF ic50 = 0.75 uM 55V C19 H24 N4 O3 Cc1c(c(nc(....
23 3SRS Ki = 0.76 nM M23 C17 H17 Br N4 O CCOc1ccc(c....
24 3F0B ic50 = 0.061 uM 53R C22 H22 N4 O Cc1c(c(nc(....
25 3FRA Ka = 76000000 M^-1 I2H C19 H22 N4 O3 COc1cc(c2c....
26 5ISQ Ki = 158.3 nM U06 C23 H22 N4 O3 CCc1c(c(nc....
27 4FGH Ki = 2.9 nM 0U6 C30 H34 N6 O3 CCc1c(c(nc....
28 3FRB Ka = 5800000 M^-1 TOP C14 H18 N4 O3 COc1cc(cc(....
29 3SRR Ki = 0.24 nM Q20 C18 H18 N4 O2 CCOc1ccc(c....
30 5JG0 ic50 = 0.01 uM UC9 C24 H22 N4 O4 CCc1c(c(nc....
31 3FQV ic50 = 0.77 uM 11F C22 H22 N4 O Cc1c(c(nc(....
32 5ISP Ki = 11.75 nM U06 C23 H22 N4 O3 CCc1c(c(nc....
33 4LAH Ki = 0.096 nM 1VO C20 H17 N7 S Cc1cc2c(cc....
34 3SRW Ki = 0.026 nM Q27 C21 H20 N4 O CCOc1ccc2c....
35 3I8A Ki = 0.12 uM N22 C17 H20 N4 O2 CCc1c(c(nc....
36 3M09 Ki = 0.9 nM RAR C27 H30 N6 O3 CCC[C@H]1c....
37 4FGG Ki = 4.1 nM 0U5 C31 H36 N6 O3 CCCc1c(c(n....
38 3FRE Ki = 0.0006 uM TOP C14 H18 N4 O3 COc1cc(cc(....
39 5IST Ki = 3.89 nM U06 C23 H22 N4 O3 CCc1c(c(nc....
40 3FY8 Ki = 0.9 nM I2H C19 H22 N4 O3 COc1cc(c2c....
41 3SR5 Ki = 0.35 nM Q12 C17 H18 N4 O2 Cc1cc2c(cc....
42 2W9S Kd = 2370 nM 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: 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
Ligand no: 2; Ligand: TOP; Similar ligands found: 9
No: Ligand ECFP6 Tc MDL keys Tc
1 TOP 1 1
2 DH3 0.540541 0.807018
3 MUJ 0.492754 0.918367
4 31I 0.421053 0.730159
5 XCF 0.417722 0.886792
6 I2H 0.417722 0.886792
7 53J 0.4 0.707692
8 53I 0.4 0.707692
9 RAR 0.4 0.69697
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4LAE; Ligand: NAP; Similar sites found with APoc: 229
This union binding pocket(no: 1) in the query (biounit: 4lae.bio1) has 50 residues
No: Leader PDB Ligand Sequence Similarity
1 3KPE TM3 None
2 4V1F BQ1 None
3 3B6C SDN None
4 1NU4 MLA None
5 3HGM ATP None
6 5Z7B VNL None
7 5MWE TCE None
8 4B4Q A2G GAL NAG FUC GAL GLC None
9 4RT1 C2E None
10 3CM2 X23 None
11 1M7G AV2 None
12 3JQM GTP None
13 4XPL ACO None
14 3GFS FMN None
15 6GR0 F8W 1.1976
16 3SAO DBH 1.25
17 4XCP PLM 1.79641
18 3ITJ CIT 1.79641
19 4D81 ADP 1.79641
20 5AHW CMP 2.04082
21 2WOR 2AN 2.39521
22 4PPF FLC 2.39521
23 4UFH GIF 2.39521
24 4F2Q QUS 2.39521
25 1MFI FHC 2.63158
26 1YRB GDP 2.67176
27 5WHU SIA GAL GLC 2.68456
28 3KO0 TFP 2.9703
29 3MG9 GHP 3MY 3FG GHP GHP OMY 3FG 2.99401
30 3CV2 COA 2.99401
31 1RJW ETF 2.99401
32 2Q8M AMP 2.99401
33 3TAO PGH 2.99401
34 1LK7 DER 2.99401
35 4JZ8 CIT 2.99401
36 2ZJ5 ADP 2.99401
37 4XFR CIT 2.99401
38 5XET ME8 2.99401
39 1BGQ RDC 2.99401
40 4NKW PLO 2.99401
41 4OAS 2SW 3.125
42 1NXJ TLA 3.27869
43 5KHD C2E 3.2967
44 3QDV NDG 3.4965
45 3QDW NDG 3.4965
46 3QDX CBS 3.4965
47 4LWU 20U 3.52941
48 1T9D P22 3.54505
49 5WKC TP9 3.54505
50 2J0B UDP 3.59281
51 5CX6 CDP 3.59281
52 2QZ4 ADP 3.59281
53 2WDA L42 3.59281
54 3QKD HI0 3.59281
55 5EY0 GTP 3.59281
56 2X1L ADN 3.59281
57 2FYF PLP 3.59281
58 2PEZ DAT 3.59281
59 3RK0 AMP 3.59281
60 6ACS CIT 3.59281
61 3GQT UFO 3.59281
62 5Z5I XYP 3.59281
63 3RK1 ATP 3.59281
64 5MOB A8S 3.59281
65 2OFW ADX 3.59281
66 1D2N ANP 3.59281
67 1XKV ATP 3.59281
68 1DQX BMP 3.59281
69 3M2W L8I 4.19162
70 4WBD CIT 4.19162
71 3QPB URA 4.19162
72 2Y65 ADP 4.19162
73 5WPJ NDP 4.19162
74 5OSW AE4 4.19162
75 3LRE ADP 4.19162
76 2X1E X1E 4.19162
77 3QP8 HL0 4.19162
78 4CFT M48 4.19162
79 2CE7 ADP 4.19162
80 1SKQ GDP 4.19162
81 5M7P ADP 4.19162
82 2ACV UDP 4.79042
83 2IYA UDP 4.79042
84 3BWR GAL NGA SIA GAL BGC 4.79042
85 2PRG BRL 4.79042
86 1QHG ATP 4.79042
87 3T03 3T0 4.79042
88 4R57 ACO 5.11364
89 1J78 OLA 5.38922
90 2CB8 MYA 5.38922
91 2FSH ANP 5.38922
92 1VKF CIT 5.38922
93 5EXK MET 5.38922
94 2BCG GER 5.38922
95 4TV1 36M 5.38922
96 1PFK ADP 5.38922
97 2EB5 OXL 5.38922
98 5AJP UDP 5.38922
99 4TUZ 36J 5.38922
100 3DZD ADP 5.38922
101 3SXN COA 5.38922
102 2FFU UDP 5.38922
103 5ZBL AMP 5.41872
104 3QP4 HL0 5.49451
105 1DTL BEP 5.59006
106 5IOK ACE GLN THR ALA ARG KCR SER THR 5.6338
107 4NYT PC 5.98802
108 4XDY HIO 5.98802
109 3HWW AKG 5.98802
110 2VVG ADP 5.98802
111 5ZI9 FLC 5.98802
112 2PZE ATP 5.98802
113 5LY1 PPI 5.98802
114 3KVY URA 5.98802
115 5VCM UDP 5.98802
116 1QPR PPC 5.98802
117 1Q19 SSC 5.98802
118 1NLM UD1 5.98802
119 3EUF BAU 5.98802
120 1F5F DHT 5.98802
121 4X1T UDP 5.98802
122 2QX0 PH2 6.28931
123 5AHO TLA 6.58683
124 4WGF HX2 6.58683
125 2BO4 FLC 6.58683
126 2IYF UDP 6.58683
127 5L2R MLA 6.58683
128 5Y0N ATP 6.58683
129 5Y0Q APC 6.58683
130 3SRV S19 6.58683
131 1I36 NAP 6.58683
132 1O94 AMP 6.58683
133 4KOT CE3 6.79012
134 4NTO 1PW 7.18563
135 5AJU RP5 7.18563
136 4HE2 AMP 7.18563
137 6BK3 UDP 7.18563
138 4IF4 BEF 7.18563
139 5Y0T TAT 7.18563
140 1XVB 3BR 7.18563
141 1QHH ATP 7.18563
142 5D1R 56S 7.18563
143 3OCP CMP 7.19424
144 1U5R ATP 7.47126
145 5C8W PCG 7.69231
146 2BS5 BGC GAL FUC 7.77778
147 3TW1 AHN 7.78443
148 1MVN FMN 7.78443
149 1TV5 N8E 7.78443
150 3THR C2F 7.78443
151 3CF6 SP1 7.78443
152 4H53 SLB 7.78443
153 1K7L 544 7.78443
154 2UZH IPE 7.87879
155 4NC7 I3C 8.08081
156 5E5U MLI 8.38323
157 6CB2 OLC 8.38323
158 5HWK BEZ 8.38323
159 5F7J ADE 8.38323
160 5MZN ADP 8.38323
161 3EB9 FLC 8.38323
162 5LX9 OLB 8.38323
163 4ZSI GLP 8.38323
164 4HA9 NDP 8.98204
165 4XT8 TMQ 8.98204
166 4XT8 NAP 8.98204
167 4BQS ADP 8.98204
168 1NW4 IMH 8.98204
169 3WVR AMP 8.98204
170 3RV5 DXC 8.98876
171 5F6U 5VK 9.55414
172 6BSL EVV 9.58084
173 1EB9 HBA 9.58084
174 3COB ADP 9.58084
175 5TSH ANP 10.1796
176 1TMX HGX 10.1796
177 2X24 X24 10.1796
178 2VOH CIT 10.1911
179 4IA6 EIC 10.7784
180 3BXF 13P 10.7784
181 1X9D SMD 10.7784
182 3BXF FBP 10.7784
183 3KC1 2T6 10.7784
184 5UC4 83S 10.7784
185 2CBZ ATP 10.9705
186 5DKK FMN 11.0345
187 6FBZ MGP 11.1111
188 2GJ5 VD3 11.1111
189 3B8I OXL 11.3772
190 1YQT ADP 11.3772
191 1H3F TYE 11.3772
192 4DDY DN6 11.3772
193 6FS0 E4W 11.3772
194 4V03 ADP 11.3772
195 5NM7 GLY 11.976
196 5BXV MGP 11.976
197 1EJH M7G 11.976
198 3WQM B29 11.976
199 2QV7 ADP 11.976
200 3HBF UDP 11.976
201 2ZKJ ADP 11.976
202 1ZDU P3A 11.976
203 5Y4R C2E 12.5749
204 2WHX ADP 12.5749
205 5URY PAM 13.1737
206 3KYF 5GP 5GP 13.1737
207 2RDE C2E 13.1737
208 3KYG 5GP 5GP 13.1737
209 5HV7 RBL 13.7725
210 2FLI DX5 13.7725
211 1NST A3P 13.7725
212 4KVL PLM 14.3713
213 6EOP F15 15.5689
214 5ZCO CHD 16.2996
215 2Y69 CHD 16.2996
216 5Z84 CHD 16.2996
217 1HBK MYR 16.8539
218 4NAE 1GP 17.3653
219 3H4S ADP 17.3653
220 6CS8 F9Y 17.9641
221 4B5W PYR 17.9641
222 1XPJ TLA 18.254
223 5NNT DPV 18.9189
224 1B4N GUA 26.3473
225 6BR8 6OU 26.9461
226 4OOP DUP 30.7229
227 2FKA BEF 40
228 4EIL NDP 47.9042
229 4EIL FOL 47.9042
Pocket No.: 2; Query (leader) PDB : 4LAE; Ligand: 1VM; Similar sites found with APoc: 229
This union binding pocket(no: 2) in the query (biounit: 4lae.bio1) has 50 residues
No: Leader PDB Ligand Sequence Similarity
1 3KPE TM3 None
2 4V1F BQ1 None
3 3B6C SDN None
4 1NU4 MLA None
5 3HGM ATP None
6 5Z7B VNL None
7 5MWE TCE None
8 4B4Q A2G GAL NAG FUC GAL GLC None
9 4RT1 C2E None
10 3CM2 X23 None
11 1M7G AV2 None
12 3JQM GTP None
13 4XPL ACO None
14 3GFS FMN None
15 6GR0 F8W 1.1976
16 3SAO DBH 1.25
17 4XCP PLM 1.79641
18 3ITJ CIT 1.79641
19 4D81 ADP 1.79641
20 5AHW CMP 2.04082
21 2WOR 2AN 2.39521
22 4PPF FLC 2.39521
23 4UFH GIF 2.39521
24 4F2Q QUS 2.39521
25 1MFI FHC 2.63158
26 1YRB GDP 2.67176
27 5WHU SIA GAL GLC 2.68456
28 3KO0 TFP 2.9703
29 3MG9 GHP 3MY 3FG GHP GHP OMY 3FG 2.99401
30 3CV2 COA 2.99401
31 1RJW ETF 2.99401
32 2Q8M AMP 2.99401
33 3TAO PGH 2.99401
34 1LK7 DER 2.99401
35 4JZ8 CIT 2.99401
36 2ZJ5 ADP 2.99401
37 4XFR CIT 2.99401
38 5XET ME8 2.99401
39 1BGQ RDC 2.99401
40 4NKW PLO 2.99401
41 4OAS 2SW 3.125
42 1NXJ TLA 3.27869
43 5KHD C2E 3.2967
44 3QDV NDG 3.4965
45 3QDW NDG 3.4965
46 3QDX CBS 3.4965
47 4LWU 20U 3.52941
48 1T9D P22 3.54505
49 5WKC TP9 3.54505
50 2J0B UDP 3.59281
51 5CX6 CDP 3.59281
52 2QZ4 ADP 3.59281
53 2WDA L42 3.59281
54 3QKD HI0 3.59281
55 5EY0 GTP 3.59281
56 2X1L ADN 3.59281
57 2FYF PLP 3.59281
58 2PEZ DAT 3.59281
59 3RK0 AMP 3.59281
60 6ACS CIT 3.59281
61 3GQT UFO 3.59281
62 5Z5I XYP 3.59281
63 3RK1 ATP 3.59281
64 5MOB A8S 3.59281
65 2OFW ADX 3.59281
66 1D2N ANP 3.59281
67 1XKV ATP 3.59281
68 1DQX BMP 3.59281
69 3M2W L8I 4.19162
70 4WBD CIT 4.19162
71 3QPB URA 4.19162
72 2Y65 ADP 4.19162
73 5WPJ NDP 4.19162
74 5OSW AE4 4.19162
75 3LRE ADP 4.19162
76 2X1E X1E 4.19162
77 3QP8 HL0 4.19162
78 4CFT M48 4.19162
79 2CE7 ADP 4.19162
80 1SKQ GDP 4.19162
81 5M7P ADP 4.19162
82 2ACV UDP 4.79042
83 2IYA UDP 4.79042
84 3BWR GAL NGA SIA GAL BGC 4.79042
85 2PRG BRL 4.79042
86 1QHG ATP 4.79042
87 3T03 3T0 4.79042
88 4R57 ACO 5.11364
89 1J78 OLA 5.38922
90 2CB8 MYA 5.38922
91 2FSH ANP 5.38922
92 1VKF CIT 5.38922
93 5EXK MET 5.38922
94 2BCG GER 5.38922
95 4TV1 36M 5.38922
96 1PFK ADP 5.38922
97 2EB5 OXL 5.38922
98 5AJP UDP 5.38922
99 4TUZ 36J 5.38922
100 3DZD ADP 5.38922
101 3SXN COA 5.38922
102 2FFU UDP 5.38922
103 5ZBL AMP 5.41872
104 3QP4 HL0 5.49451
105 1DTL BEP 5.59006
106 5IOK ACE GLN THR ALA ARG KCR SER THR 5.6338
107 4NYT PC 5.98802
108 4XDY HIO 5.98802
109 3HWW AKG 5.98802
110 2VVG ADP 5.98802
111 5ZI9 FLC 5.98802
112 2PZE ATP 5.98802
113 5LY1 PPI 5.98802
114 3KVY URA 5.98802
115 5VCM UDP 5.98802
116 1QPR PPC 5.98802
117 1Q19 SSC 5.98802
118 1NLM UD1 5.98802
119 3EUF BAU 5.98802
120 1F5F DHT 5.98802
121 4X1T UDP 5.98802
122 2QX0 PH2 6.28931
123 5AHO TLA 6.58683
124 4WGF HX2 6.58683
125 2BO4 FLC 6.58683
126 2IYF UDP 6.58683
127 5L2R MLA 6.58683
128 5Y0N ATP 6.58683
129 5Y0Q APC 6.58683
130 3SRV S19 6.58683
131 1I36 NAP 6.58683
132 1O94 AMP 6.58683
133 4KOT CE3 6.79012
134 4NTO 1PW 7.18563
135 5AJU RP5 7.18563
136 4HE2 AMP 7.18563
137 6BK3 UDP 7.18563
138 4IF4 BEF 7.18563
139 5Y0T TAT 7.18563
140 1XVB 3BR 7.18563
141 1QHH ATP 7.18563
142 5D1R 56S 7.18563
143 3OCP CMP 7.19424
144 1U5R ATP 7.47126
145 5C8W PCG 7.69231
146 2BS5 BGC GAL FUC 7.77778
147 3TW1 AHN 7.78443
148 1MVN FMN 7.78443
149 1TV5 N8E 7.78443
150 3THR C2F 7.78443
151 3CF6 SP1 7.78443
152 4H53 SLB 7.78443
153 1K7L 544 7.78443
154 2UZH IPE 7.87879
155 4NC7 I3C 8.08081
156 5E5U MLI 8.38323
157 6CB2 OLC 8.38323
158 5HWK BEZ 8.38323
159 5F7J ADE 8.38323
160 5MZN ADP 8.38323
161 3EB9 FLC 8.38323
162 5LX9 OLB 8.38323
163 4ZSI GLP 8.38323
164 4HA9 NDP 8.98204
165 4XT8 TMQ 8.98204
166 4XT8 NAP 8.98204
167 4BQS ADP 8.98204
168 1NW4 IMH 8.98204
169 3WVR AMP 8.98204
170 3RV5 DXC 8.98876
171 5F6U 5VK 9.55414
172 6BSL EVV 9.58084
173 1EB9 HBA 9.58084
174 3COB ADP 9.58084
175 5TSH ANP 10.1796
176 1TMX HGX 10.1796
177 2X24 X24 10.1796
178 2VOH CIT 10.1911
179 4IA6 EIC 10.7784
180 3BXF 13P 10.7784
181 1X9D SMD 10.7784
182 3BXF FBP 10.7784
183 3KC1 2T6 10.7784
184 5UC4 83S 10.7784
185 2CBZ ATP 10.9705
186 5DKK FMN 11.0345
187 6FBZ MGP 11.1111
188 2GJ5 VD3 11.1111
189 3B8I OXL 11.3772
190 1YQT ADP 11.3772
191 1H3F TYE 11.3772
192 4DDY DN6 11.3772
193 6FS0 E4W 11.3772
194 4V03 ADP 11.3772
195 5NM7 GLY 11.976
196 5BXV MGP 11.976
197 1EJH M7G 11.976
198 3WQM B29 11.976
199 2QV7 ADP 11.976
200 3HBF UDP 11.976
201 2ZKJ ADP 11.976
202 1ZDU P3A 11.976
203 5Y4R C2E 12.5749
204 2WHX ADP 12.5749
205 5URY PAM 13.1737
206 3KYF 5GP 5GP 13.1737
207 2RDE C2E 13.1737
208 3KYG 5GP 5GP 13.1737
209 5HV7 RBL 13.7725
210 2FLI DX5 13.7725
211 1NST A3P 13.7725
212 4KVL PLM 14.3713
213 6EOP F15 15.5689
214 5ZCO CHD 16.2996
215 2Y69 CHD 16.2996
216 5Z84 CHD 16.2996
217 1HBK MYR 16.8539
218 4NAE 1GP 17.3653
219 3H4S ADP 17.3653
220 6CS8 F9Y 17.9641
221 4B5W PYR 17.9641
222 1XPJ TLA 18.254
223 5NNT DPV 18.9189
224 1B4N GUA 26.3473
225 6BR8 6OU 26.9461
226 4OOP DUP 30.7229
227 2FKA BEF 40
228 4EIL NDP 47.9042
229 4EIL FOL 47.9042
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