Receptor
PDB id Resolution Class Description Source Keywords
2W9S 1.8 Å EC: 1.5.1.3 STAPHYLOCOCCUS AUREUS S1:DHFR IN COMPLEX WITH TRIMETHOPRIM STAPHYLOCOCCUS AUREUS ANTIBIOTIC RESISTANCE DHFR NADP OXIDOREDUCTASE TRIMETHOPRESISTANCE ONE-CARBON METABOLISM METHOTREXATE RESISTANCE
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
GOL A:1158;
B:1158;
C:1158;
E:1158;
E:1159;
F:1158;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
NDP A:1159;
B:1159;
C:1159;
Valid;
Valid;
Valid;
none;
none;
none;
Kd = 2370 nM
745.421 C21 H30 N7 O17 P3 c1nc(...
TOP A:1160;
B:1160;
C:1160;
D:1158;
E:1160;
F:1159;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
none;
none;
Kd = 730 nM
290.318 C14 H18 N4 O3 COc1c...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2W9S 1.8 Å EC: 1.5.1.3 STAPHYLOCOCCUS AUREUS S1:DHFR IN COMPLEX WITH TRIMETHOPRIM STAPHYLOCOCCUS AUREUS ANTIBIOTIC RESISTANCE DHFR NADP OXIDOREDUCTASE TRIMETHOPRESISTANCE ONE-CARBON METABOLISM METHOTREXATE RESISTANCE
Ref.: STRUCTURAL COMPARISON OF CHROMOSOMAL AND EXOGENOUS DIHYDROFOLATE REDUCTASE FROM STAPHYLOCOCCUS AUREUS IN COMPLEX WITH THE POTENT INHIBITOR TRIMETHOPRIM. PROTEINS V. 76 706 2009
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 28 families.
1 2W9S Kd = 2370 nM NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
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 (233)
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 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 3FRB Ka = 5800000 M^-1 TOP C14 H18 N4 O3 COc1cc(cc(....
87 3SRR Ki = 0.24 nM Q20 C18 H18 N4 O2 CCOc1ccc(c....
88 5JG0 ic50 = 0.01 uM UC9 C24 H22 N4 O4 CCc1c(c(nc....
89 3FQV ic50 = 0.77 uM 11F C22 H22 N4 O Cc1c(c(nc(....
90 5ISP Ki = 11.75 nM U06 C23 H22 N4 O3 CCc1c(c(nc....
91 4LAH Ki = 0.096 nM 1VO C20 H17 N7 S Cc1cc2c(cc....
92 3SRW Ki = 0.026 nM Q27 C21 H20 N4 O CCOc1ccc2c....
93 3I8A Ki = 0.12 uM N22 C17 H20 N4 O2 CCc1c(c(nc....
94 3M09 Ki = 0.9 nM RAR C27 H30 N6 O3 CCC[C@H]1c....
95 4FGG Ki = 4.1 nM 0U5 C31 H36 N6 O3 CCCc1c(c(n....
96 3FRE Ki = 0.0006 uM TOP C14 H18 N4 O3 COc1cc(cc(....
97 5IST Ki = 3.89 nM U06 C23 H22 N4 O3 CCc1c(c(nc....
98 3FY8 Ki = 0.9 nM I2H C19 H22 N4 O3 COc1cc(c2c....
99 3SR5 Ki = 0.35 nM Q12 C17 H18 N4 O2 Cc1cc2c(cc....
100 1RA9 Kd = 24 uM NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
101 3QYL Ki = 1 uM 7ME C9 H14 N4 C[C@H]1CCc....
102 1RA1 Kd = 24 uM NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
103 1RX6 - DDF C21 H25 N5 O6 c1cc(ccc1C....
104 1JOM - FFO C20 H23 N7 O7 c1cc(ccc1C....
105 2D0K Kd = 9.51 uM FOL C19 H19 N7 O6 c1cc(ccc1C....
106 1DRA - MTX C20 H22 N8 O5 CN(Cc1cnc2....
107 1RC4 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
108 2ANQ ic50 = 0.075 uM C1A C14 H22 N8 S2 [H]/N=C(/N....
109 4PSY - FOL C19 H19 N7 O6 c1cc(ccc1C....
110 4KJJ - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
111 5CCC - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
112 3QYO Ki = 7 uM Q24 C8 H8 N4 c1ccc2c(c1....
113 6DFR Kd = 24 uM NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
114 4P68 - MTX C20 H22 N8 O5 CN(Cc1cnc2....
115 1RX1 Kd = 24 uM NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
116 1TDR - MTX C20 H22 N8 O5 CN(Cc1cnc2....
117 3OCH - 2MX C49 H62 N18 O8 CN(Cc1cnc2....
118 7DFR - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
119 4PSS - FOL C19 H19 N7 O6 c1cc(ccc1C....
120 2DRC Kd = 0.13 nM MTX C20 H22 N8 O5 CN(Cc1cnc2....
121 3R33 Ki = 0.8 uM 6ME C9 H14 N4 C[C@H]1CCc....
122 1RB3 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
123 1DHI Kd = 55 nM MTX C20 H22 N8 O5 CN(Cc1cnc2....
124 1DYI - FOL C19 H19 N7 O6 c1cc(ccc1C....
125 1RA2 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
126 4DFR - MTX C20 H22 N8 O5 CN(Cc1cnc2....
127 4PST - FOL C19 H19 N7 O6 c1cc(ccc1C....
128 3DAU - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
129 4NX7 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
130 3QL3 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
131 4PTH - FOL C19 H19 N7 O6 c1cc(ccc1C....
132 4GH8 Kd = 2.6 uM NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
133 4P3R - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
134 3QL0 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
135 4P66 - MTX C20 H22 N8 O5 CN(Cc1cnc2....
136 1RG7 Kd = 0.7 nM MTX C20 H22 N8 O5 CN(Cc1cnc2....
137 1DDS - MTX C20 H22 N8 O5 CN(Cc1cnc2....
138 1DRH Kd = 24 uM NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
139 4QLF - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
140 1RH3 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
141 1RA8 - FOL C19 H19 N7 O6 c1cc(ccc1C....
142 1DHJ Kd = 281 nM MTX C20 H22 N8 O5 CN(Cc1cnc2....
143 4PTJ - FOL C19 H19 N7 O6 c1cc(ccc1C....
144 1RX3 - MTX C20 H22 N8 O5 CN(Cc1cnc2....
145 1DYH - DZF C20 H20 N6 O6 c1cc(ccc1C....
146 1RX9 Kd = 24 uM NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
147 3DRC Kd = 0.7 nM MTX C20 H22 N8 O5 CN(Cc1cnc2....
148 1DDR - MTX C20 H22 N8 O5 CN(Cc1cnc2....
149 1JOL - FFO C20 H23 N7 O7 c1cc(ccc1C....
150 1RX4 - DDF C21 H25 N5 O6 c1cc(ccc1C....
151 1RA3 - MTX C20 H22 N8 O5 CN(Cc1cnc2....
152 4P3Q - FOL C19 H19 N7 O6 c1cc(ccc1C....
153 4KJK - FOL C19 H19 N7 O6 c1cc(ccc1C....
154 1RF7 - DHF C19 H21 N7 O6 c1cc(ccc1C....
155 1RX5 - DDF C21 H25 N5 O6 c1cc(ccc1C....
156 4QLE - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
157 1RX2 - FOL C19 H19 N7 O6 c1cc(ccc1C....
158 1RX7 - FOL C19 H19 N7 O6 c1cc(ccc1C....
159 4NX6 - FOL C19 H19 N7 O6 c1cc(ccc1C....
160 1DYJ - DDF C21 H25 N5 O6 c1cc(ccc1C....
161 4KJL - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
162 3IX9 Ki = 3.9 nM MTX C20 H22 N8 O5 CN(Cc1cnc2....
163 3DFR ic50 = 3 nM MTX C20 H22 N8 O5 CN(Cc1cnc2....
164 4H97 ic50 = 22 nM 53S C23 H24 N4 O Cc1ccc(cc1....
165 1M79 ic50 = 320 nM MQ1 C15 H14 N4 O2 COc1ccc(cc....
166 3QLR ic50 = 45 nM QLR C19 H24 N4 O3 CC[C@@H](C....
167 1AOE Ki = 0.22 nM GW3 C15 H19 N5 CCC(CC)n1c....
168 1IA3 ic50 = 8 nM TQ5 C18 H20 N4 S CC(C)(C)c1....
169 4HOF ic50 = 20 nM 18H C22 H22 N4 O Cc1c(c(nc(....
170 3QLW ic50 = 100 nM N22 C17 H20 N4 O2 CCc1c(c(nc....
171 1IA1 ic50 = 0.034 uM TQ3 C14 H12 N4 S c1ccc(cc1)....
172 3QLS ic50 = 33 nM 55V C19 H24 N4 O3 Cc1c(c(nc(....
173 1AI9 - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
174 1IA4 ic50 = 0.13 uM TQ6 C18 H19 N5 O S c1cc2c(c(c....
175 4HOE ic50 = 36 nM 18G C23 H24 N4 O2 Cc1c(c(nc(....
176 1M7A ic50 = 9 nM MQU C15 H19 N5 O2 COCC(COC)n....
177 1M78 ic50 = 52 nM CLZ C8 H8 Cl N5 O2 c1cc2c(c(c....
178 1IA2 ic50 = 0.023 uM TQ4 C15 H14 N4 S Cc1ccc(cc1....
179 3EEL ic50 = 0.55 nM 53T C24 H26 N4 O Cc1cc(cc(c....
180 3QLZ ic50 = 15 nM QLZ C18 H22 N4 O2 CCCc1c(c(n....
181 3EEK ic50 = 0.61 nM 53S C23 H24 N4 O Cc1ccc(cc1....
182 3CSE ic50 = 8.2 nM N22 C17 H20 N4 O2 CCc1c(c(nc....
183 3QLX ic50 = 27 nM QLR C19 H24 N4 O3 CC[C@@H](C....
184 3EEJ ic50 = 7.3 nM 53R C22 H22 N4 O Cc1c(c(nc(....
185 3EEM ic50 = 5.5 nM 53V C24 H26 N4 O Cc1cccc(c1....
186 4HOG ic50 = 5.5 nM 18H C22 H22 N4 O Cc1c(c(nc(....
187 3IA4 - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
188 1DR6 - HBI C9 H13 N5 O3 C[C@@H]([C....
189 1DR1 - HBI C9 H13 N5 O3 C[C@@H]([C....
190 1DR3 - HBI C9 H13 N5 O3 C[C@@H]([C....
191 1DR4 - HBI C9 H13 N5 O3 C[C@@H]([C....
192 1DR7 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
193 1DR2 - TAP C21 H28 N7 O16 P3 S c1cc(c[n+]....
194 1DR5 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
195 8DFR - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
196 4ELG Ki = 6.9 nM 52J C28 H32 N6 O3 CC(C)C[C@H....
197 3DAT - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
198 3E0B ic50 = 0.89 uM N22 C17 H20 N4 O2 CCc1c(c(nc....
199 2QK8 ic50 ~ 20 nM MTX C20 H22 N8 O5 CN(Cc1cnc2....
200 4ELE Ki = 13.4 nM 31I C27 H30 N6 O3 CC(C)[C@H]....
201 4ELH Ki = 8.2 nM 53I C28 H30 N6 O3 CC(=C[C@@H....
202 3FL8 ic50 = 54 nM RAR C27 H30 N6 O3 CCC[C@H]1c....
203 4ELF Ki = 9.4 nM 35I C27 H27 F3 N6 O3 COc1cc(cc(....
204 3FL9 ic50 = 77 mM TOP C14 H18 N4 O3 COc1cc(cc(....
205 1S3Y ic50 = 210 nM TQT C17 H33 N5 C1CCC2C(C1....
206 4IXG ic50 = 0.076 uM IXG C14 H14 N6 CN(c1ccccc....
207 2FZH ic50 = 0.049 nM DH1 C17 H22 N4 O4 COc1ccc(cc....
208 4CD2 - FOL C19 H19 N7 O6 c1cc(ccc1C....
209 3NZC - D2O C24 H25 N5 O2 Cc1c(cnc2c....
210 3NZA - D2K C22 H27 N5 O4 CCOC(=O)CC....
211 4G8Z Ki = 227 nM TOP C14 H18 N4 O3 COc1cc(cc(....
212 3NZ6 ic50 = 1.3 nM D2J C22 H27 N5 O4 Cc1c(cnc2c....
213 1CD2 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
214 3NZB ic50 = 35 nM D2N C24 H31 N5 O4 CCOC(=O)CC....
215 3NZ9 ic50 = 6.5 nM D2K C22 H27 N5 O4 CCOC(=O)CC....
216 1DYR ic50 = 20 uM TOP C14 H18 N4 O3 COc1cc(cc(....
217 3TD8 ic50 = 1.2 nM D2R C22 H23 N5 O3 Cc1c(cnc2c....
218 1LY3 ic50 = 87 nM COG C18 H21 N5 O2 CN(Cc1cc(c....
219 3CD2 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
220 1VJ3 ic50 = 0.17 uM TAB C23 H26 Cl N7 O2 CCc1c(c(nc....
221 1E26 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
222 1DAJ Ki = 6.5 nM MOT C20 H22 N6 O6 C[N@](Cc1c....
223 2FZI ic50 = 1 nM DH3 C19 H22 N4 O4 COc1cc(cc(....
224 4IXE - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
225 1KLK ic50 = 0.21 uM PMD C21 H17 N7 c1ccc2c(c1....
226 2CD2 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
227 4IXF - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
228 1LY4 ic50 = 76 nM COQ C17 H20 N6 O2 CN(Cc1cc(c....
229 4M7V Ki = 4.5 nM RAR C27 H30 N6 O3 CCC[C@H]1c....
230 4M7U - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
231 2W9S Kd = 2370 nM NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
232 4OR7 ic50 = 23 nM 25U C19 H18 N6 CCc1c(c(nc....
233 5DXV - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: NDP; Similar ligands found: 159
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 DG1 0.68 1
8 1DG 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 2AM 0.529412 0.87013
23 6V0 0.519685 0.974026
24 NAP 0.514493 0.922078
25 EAD 0.507143 0.949367
26 A2D 0.504673 0.921053
27 TXE 0.503876 0.935897
28 NA0 0.496454 0.910256
29 TXD 0.496124 0.911392
30 SAP 0.495575 0.875
31 AGS 0.495575 0.875
32 P1H 0.493056 0.925926
33 CO7 0.489796 0.791209
34 TAP 0.489362 0.864198
35 PAP 0.482456 0.907895
36 BA3 0.481818 0.921053
37 NAJ PZO 0.478261 0.924051
38 ATP 0.477876 0.921053
39 B4P 0.477477 0.921053
40 ADP 0.477477 0.921053
41 AP5 0.477477 0.921053
42 OAD 0.47541 0.897436
43 5FA 0.473684 0.921053
44 AR6 0.473684 0.896104
45 APR 0.473684 0.896104
46 AQP 0.473684 0.921053
47 AN2 0.473214 0.909091
48 3OD 0.467742 0.897436
49 50T 0.464912 0.884615
50 PO4 PO4 A A A A PO4 0.463415 0.857143
51 V3L 0.461538 0.896104
52 2A5 0.46087 0.85
53 A1R 0.459016 0.841463
54 ADQ 0.459016 0.897436
55 4AD 0.459016 0.875
56 OVE 0.458716 0.8375
57 OMR 0.458647 0.813953
58 PPS 0.457627 0.811765
59 AD9 0.456897 0.897436
60 CA0 0.45614 0.897436
61 M33 0.45614 0.884615
62 ADJ 0.455882 0.879518
63 A3P 0.455357 0.894737
64 ACP 0.452174 0.897436
65 ENP 0.451613 0.85
66 UP5 0.451128 0.948052
67 SRP 0.45 0.8625
68 ANP 0.449153 0.897436
69 ACQ 0.449153 0.897436
70 PRX 0.448276 0.82716
71 5AL 0.445378 0.884615
72 7D4 0.443478 0.8375
73 ADX 0.443478 0.811765
74 AMP 0.436364 0.894737
75 A 0.436364 0.894737
76 4TC 0.433824 0.924051
77 7D3 0.433628 0.8375
78 ETB 0.433566 0.797753
79 DCA 0.433566 0.788889
80 1ZZ 0.433071 0.802326
81 BIS 0.433071 0.864198
82 00A 0.432 0.864198
83 ATF 0.429752 0.886076
84 0T1 0.427586 0.788889
85 5SV 0.427419 0.788235
86 8QN 0.427419 0.884615
87 3AM 0.427273 0.857143
88 N01 0.426573 0.884615
89 PR8 0.425197 0.811765
90 WAQ 0.425197 0.841463
91 LAD 0.425197 0.821429
92 DTP 0.425 0.8375
93 AMO 0.424 0.886076
94 PAJ 0.424 0.843373
95 APC 0.423729 0.886076
96 UPA 0.423358 0.935897
97 48N 0.422222 0.853659
98 FYA 0.421875 0.860759
99 PTJ 0.421875 0.853659
100 CNA 0.421429 0.910256
101 PUA 0.42069 0.9125
102 NXX 0.419118 0.910256
103 DND 0.419118 0.910256
104 AV2 0.418033 0.848101
105 COA 0.417808 0.788889
106 3UK 0.417323 0.897436
107 OOB 0.416 0.909091
108 IVC 0.415584 0.78022
109 DAT 0.415254 0.8375
110 NDO 0.414966 0.897436
111 139 0.414286 0.901235
112 3AT 0.413223 0.896104
113 TAT 0.413223 0.886076
114 YLB 0.413043 0.784091
115 62F 0.4125 0.823529
116 ABM 0.412281 0.848101
117 YAP 0.412214 0.875
118 YLP 0.411765 0.784091
119 ME8 0.410853 0.802326
120 NB8 0.410853 0.853659
121 SON 0.410256 0.886076
122 DLL 0.409449 0.909091
123 AHX 0.409449 0.853659
124 COS 0.409396 0.771739
125 AMX 0.409396 0.797753
126 CAO 0.409396 0.763441
127 30N 0.409396 0.72449
128 7D5 0.409091 0.8125
129 4UW 0.408759 0.9125
130 APX 0.407692 0.841463
131 SRA 0.40708 0.85
132 CMX 0.406667 0.788889
133 SCO 0.406667 0.788889
134 TYM 0.405797 0.886076
135 COD 0.405594 0.777778
136 OXK 0.405229 0.771739
137 CA6 0.405229 0.70297
138 A12 0.405172 0.886076
139 AP2 0.405172 0.886076
140 9SN 0.40458 0.853659
141 LAQ 0.404412 0.802326
142 T5A 0.404255 0.914634
143 FAM 0.403974 0.771739
144 ACO 0.403974 0.763441
145 FCX 0.403974 0.763441
146 AMP MG 0.403509 0.825
147 VO4 ADP 0.403226 0.860759
148 ADP VO4 0.403226 0.860759
149 YLC 0.402878 0.823529
150 1VU 0.402597 0.763441
151 FA5 0.401515 0.886076
152 HAX 0.401316 0.771739
153 APU 0.4 0.923077
154 TXA 0.4 0.886076
155 A U 0.4 0.898734
156 4UU 0.4 0.948052
157 AFH 0.4 0.843373
158 CAJ 0.4 0.771739
159 AR6 AR6 0.4 0.871795
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 53I 0.4 0.707692
8 53J 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 : 2W9S; Ligand: NDP; Similar sites found: 60
This union binding pocket(no: 1) in the query (biounit: 2w9s.bio1) has 28 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1GXU 2HP 0.04393 0.41717 None
2 1XPJ TLA 0.04532 0.41704 None
3 1WUW TSU 0.0271 0.41631 None
4 1M2Z BOG 0.02293 0.41451 None
5 2DQA NAG NAG NAG 0.01595 0.41298 None
6 1FWV SGA MAG FUC 0.03942 0.40515 None
7 4RL4 PPV 0.02083 0.42783 1.24224
8 4IF4 BEF 0.03824 0.41019 1.24224
9 1NXJ TLA 0.03225 0.40791 2.48447
10 3CNL GNP 0.03286 0.40087 2.48447
11 4UEC MGT 0.009561 0.43575 3.10559
12 1T9D P22 0.027 0.40938 3.10559
13 1FNZ A2G 0.03415 0.4072 3.10559
14 4XFR CIT 0.02963 0.40585 3.10559
15 3Q72 GNP 0.02422 0.4002 3.10559
16 3B8I OXL 0.03836 0.40762 3.72671
17 2F2U M77 0.02354 0.40447 3.72671
18 3C0G 3AM 0.01987 0.40444 3.72671
19 4WOV 3SM 0.02076 0.40349 3.72671
20 3LRE ADP 0.03338 0.40283 3.72671
21 2HYR BGC GLC 0.03722 0.40199 4.09836
22 3M2W L8I 0.002963 0.44483 4.34783
23 2X1E X1E 0.01295 0.4299 4.34783
24 1VKF CIT 0.0218 0.41666 4.34783
25 3FIU POP 0.02757 0.41535 4.34783
26 1JJV ATP 0.0245 0.41375 4.34783
27 1YRB GDP 0.01007 0.41137 4.34783
28 3PA8 621 0.03452 0.4037 4.34783
29 3FGZ BEF 0.03194 0.41595 4.6875
30 1T5C ADP 0.02074 0.41793 4.96894
31 2P69 PLP 0.02594 0.41246 4.96894
32 2AWN ADP 0.02537 0.41205 4.96894
33 1R6N 434 0.02984 0.40914 4.96894
34 1J78 OLA 0.009414 0.43382 5.59006
35 5N53 8NB 0.01798 0.4206 5.59006
36 3FHR P4O 0.006201 0.41404 5.59006
37 4CUB GAL NAG 0.02049 0.40976 5.59006
38 3HQP OXL 0.04821 0.40917 5.59006
39 4J0Q GDP 0.02868 0.40393 5.59006
40 2VVG ADP 0.02017 0.41764 6.21118
41 2BZ1 TAU 0.04512 0.40324 6.21118
42 3BJE URA 0.0365 0.40088 6.21118
43 4GLW NMN 0.01479 0.40425 6.8323
44 4HA9 NDP 0.00000006685 0.55981 7.45342
45 5E5U MLI 0.004096 0.47195 7.45342
46 1GOJ ADP 0.01731 0.42236 7.45342
47 3L8H FX1 0.04547 0.40699 7.45342
48 3NOJ PYR 0.009497 0.44884 8.07453
49 5HWK BEZ 0.02209 0.41488 8.07453
50 1WDI CIT 0.02826 0.40989 8.07453
51 1SKQ GDP 0.02292 0.40896 8.07453
52 4OUC 5ID 0.01481 0.40702 8.07453
53 5TPC GAL SIA NGA GAL SIA 0.02143 0.41203 9.93789
54 2XT3 ADP 0.03765 0.40266 9.93789
55 4CCW VKC 0.0205 0.41376 10.559
56 2BO4 FLC 0.008936 0.44318 11.1801
57 2IDO TMP 0.03475 0.40344 14.2857
58 3EC1 GDP 0.02997 0.40294 15.528
59 3R4S SIA 0.02517 0.41554 22.9814
60 2FKA BEF 0.004771 0.43443 40
Pocket No.: 2; Query (leader) PDB : 2W9S; Ligand: TOP; Similar sites found: 15
This union binding pocket(no: 2) in the query (biounit: 2w9s.bio1) has 13 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3A16 PXO 0.02111 0.40471 3.72671
2 5JNN 6LM 0.03223 0.40329 4.34783
3 1RYD GLC 0.007872 0.40934 4.96894
4 4TUZ 36J 0.0208 0.40232 5.59006
5 5AJP UDP 0.00966 0.41949 6.21118
6 5NTW 98N 0.03597 0.4084 6.21118
7 4U60 SIA GAL NGA 0.009413 0.41107 6.8323
8 4U60 SIA 0.01057 0.40776 6.8323
9 4OMJ 2TX 0.03724 0.40776 8.07453
10 5IQD GNP 0.04247 0.41046 9.31677
11 5IQD RIO 0.04419 0.41046 9.31677
12 5J8O 6GZ 0.01422 0.41099 9.67742
13 5AYV NAP 0.01549 0.41979 9.93789
14 5XDT MB3 0.01121 0.43838 10.559
15 1ZH8 NAP 0.01935 0.42016 11.1801
Pocket No.: 3; Query (leader) PDB : 2W9S; Ligand: TOP; Similar sites found: 12
This union binding pocket(no: 3) in the query (biounit: 2w9s.bio5) has 14 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2ALG DAO 0.01139 0.42155 None
2 2ALG HP6 0.0114 0.42154 None
3 1G8K MGD 0.02894 0.43908 3.10559
4 5JZJ AN2 0.02305 0.40054 4.34783
5 5UAV NDP 0.02893 0.41593 6.21118
6 5UAV TFB 0.03021 0.41593 6.21118
7 5AX9 4KT 0.01484 0.40833 6.21118
8 5O4J PJL 0.012 0.43552 8.69565
9 5O4J 9KH 0.02144 0.42301 8.69565
10 5O4J SAH 0.02144 0.42301 8.69565
11 3ML1 MGD 0.01487 0.45699 10.559
12 3NW7 LGV 0.01447 0.44102 17.3913
Pocket No.: 4; Query (leader) PDB : 2W9S; Ligand: TOP; Similar sites found: 5
This union binding pocket(no: 4) in the query (biounit: 2w9s.bio2) has 13 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2RH1 CAU 0.02574 0.40114 3.72671
2 5L92 C0R 0.04433 0.40041 3.72671
3 1FDQ HXA 0.04387 0.40006 7.63359
4 4QRH 0O2 0.0275 0.40042 9.31677
5 2Q2V NAD 0.04788 0.40352 11.1801
Pocket No.: 5; Query (leader) PDB : 2W9S; Ligand: NDP; Similar sites found: 13
This union binding pocket(no: 5) in the query (biounit: 2w9s.bio2) has 28 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4QNW FMN 0.009092 0.40038 1.86335
2 2WOR 2AN 0.04308 0.40264 3
3 4O48 ASP 0.04444 0.40028 5.12048
4 1D8C GLV 0.04954 0.41029 5.59006
5 2VOH CIT 0.0248 0.40417 5.73248
6 5F7J ADE 0.03559 0.4049 6.8323
7 2J5B TYE 0.04781 0.40239 6.8323
8 1BG2 ADP 0.01957 0.41971 8.07453
9 5BXV MGP 0.03598 0.40399 8.07453
10 3CV2 COA 0.01215 0.43603 11.1801
11 2EFX NFA 0.008086 0.43742 14.2857
12 5T46 MGP 0.02403 0.40684 18.1818
13 4WBD CIT 0.01608 0.42366 21.7391
Pocket No.: 6; Query (leader) PDB : 2W9S; Ligand: TOP; Similar sites found: 3
This union binding pocket(no: 6) in the query (biounit: 2w9s.bio6) has 14 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4MFZ MFK 0.04032 0.40134 4.96894
2 3KDU NKS 0.04016 0.41867 8.07453
3 2LBD REA 0.02622 0.40733 9.31677
Pocket No.: 7; Query (leader) PDB : 2W9S; Ligand: NDP; Similar sites found: 15
This union binding pocket(no: 7) in the query (biounit: 2w9s.bio3) has 29 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1VHT BA3 0.016 0.40674 2.48447
2 2VN9 GVD 0.02212 0.41108 3.10559
3 5E13 5J9 0.03629 0.40474 3.10559
4 3ITJ CIT 0.02388 0.40596 3.72671
5 2IYA UDP 0.01118 0.4072 4.96894
6 3W68 4PT 0.008602 0.43404 5.59006
7 4LZB URA 0.04916 0.4048 6.21118
8 3HBF UDP 0.009219 0.40454 6.21118
9 2IYF UDP 0.03601 0.40006 6.21118
10 5TME UDP 0.01679 0.41319 6.8323
11 2ACV UDP 0.01366 0.41006 6.8323
12 1EJH M7G 0.02019 0.41508 8.07453
13 3KYF 5GP 5GP 0.008459 0.42818 8.69565
14 4UP4 NDG 0.0167 0.40715 9.31677
15 2V5K OXM 0.03132 0.40972 16.1491
Pocket No.: 8; Query (leader) PDB : 2W9S; Ligand: TOP; Similar sites found: 2
This union binding pocket(no: 8) in the query (biounit: 2w9s.bio3) has 13 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 5ML3 DL3 0.02744 0.4211 None
2 4ZOM 4Q3 0.01597 0.4089 6.21118
Pocket No.: 9; Query (leader) PDB : 2W9S; Ligand: TOP; Similar sites found: 1
This union binding pocket(no: 9) in the query (biounit: 2w9s.bio4) has 15 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3SAO DBH 0.01599 0.40078 None
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