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Receptor
PDB id Resolution Class Description Source Keywords
4ELH 2.1 Å EC: 1.5.1.3 STRUCTURE-ACTIVITY RELATIONSHIP GUIDES ENANTIOMERIC PREFEREN POTENT INHIBITORS OF B. ANTHRACIS DIHYDROFOLATE REDUCTASE BACILLUS ANTHRACIS DIHYDROFOLATE REDUCTASE OXIDOREDUCTASE-OXIDOREDUCTASE INHIBCOMPLEX
Ref.: STRUCTURE-ACTIVITY RELATIONSHIP FOR ENANTIOMERS OF INHIBITORS OF B. ANTHRACIS DIHYDROFOLATE REDUCTASE. BIOCHIM.BIOPHYS.ACTA V.1834 46 2013
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CA H:202;
C:201;
E:202;
D:202;
B:201;
G:202;
F:202;
A:201;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
40.078 Ca [Ca+2...
CL E:203;
C:203;
A:203;
B:203;
G:203;
F:203;
D:203;
H:203;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
35.453 Cl [Cl-]
53I E:201;
C:202;
B:202;
G:201;
A:202;
F:201;
H:201;
D:201;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
none;
none;
none;
none;
Ki = 8.2 nM
498.576 C28 H30 N6 O3 CC(=C...
53J D:204;
Valid;
none;
Ki = 8.2 nM
498.576 C28 H30 N6 O3 CC(=C...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4ELG 2.1 Å EC: 1.5.1.3 STRUCTURE-ACTIVITY RELATIONSHIP GUIDES ENANTIOMERIC PREFEREN POTENT INHIBITORS OF B. ANTHRACIS DIHYDROFOLATE REDUCTASE BACILLUS ANTHRACIS DIHYDROFOLATE REDUCTASE OXIDOREDUCTASE-OXIDOREDUCTASE INHIBCOMPLEX
Ref.: STRUCTURE-ACTIVITY RELATIONSHIP FOR ENANTIOMERS OF INHIBITORS OF B. ANTHRACIS DIHYDROFOLATE REDUCTASE. BIOCHIM.BIOPHYS.ACTA V.1834 46 2013
Members (9)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 28 families.
1 4ELG Ki = 6.9 nM 52J C28 H32 N6 O3 CC(C)C[C@H....
2 3DAT - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
3 3E0B ic50 = 0.89 uM N22 C17 H20 N4 O2 CCc1c(c(nc....
4 2QK8 ic50 ~ 20 nM MTX C20 H22 N8 O5 CN(Cc1cnc2....
5 4ELE Ki = 13.4 nM 31I C27 H30 N6 O3 CC(C)[C@H]....
6 4ELH Ki = 8.2 nM 53I C28 H30 N6 O3 CC(=C[C@@H....
7 3FL8 ic50 = 54 nM RAR C27 H30 N6 O3 CCC[C@H]1c....
8 4ELF Ki = 9.4 nM 35I C27 H27 F3 N6 O3 COc1cc(cc(....
9 3FL9 ic50 = 77 mM TOP C14 H18 N4 O3 COc1cc(cc(....
70% Homology Family (9)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 22 families.
1 4ELG Ki = 6.9 nM 52J C28 H32 N6 O3 CC(C)C[C@H....
2 3DAT - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
3 3E0B ic50 = 0.89 uM N22 C17 H20 N4 O2 CCc1c(c(nc....
4 2QK8 ic50 ~ 20 nM MTX C20 H22 N8 O5 CN(Cc1cnc2....
5 4ELE Ki = 13.4 nM 31I C27 H30 N6 O3 CC(C)[C@H]....
6 4ELH Ki = 8.2 nM 53I C28 H30 N6 O3 CC(=C[C@@H....
7 3FL8 ic50 = 54 nM RAR C27 H30 N6 O3 CCC[C@H]1c....
8 4ELF Ki = 9.4 nM 35I C27 H27 F3 N6 O3 COc1cc(cc(....
9 3FL9 ic50 = 77 mM TOP C14 H18 N4 O3 COc1cc(cc(....
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: 53I; Similar ligands found: 10
No: Ligand ECFP6 Tc MDL keys Tc
1 53J 1 1
2 53I 1 1
3 31I 0.731481 0.96875
4 0U6 0.701754 0.927536
5 RAR 0.699115 0.897059
6 52J 0.692982 0.939394
7 52I 0.692982 0.939394
8 0U5 0.683761 0.901408
9 35I 0.675214 0.871429
10 TOP 0.4 0.707692
Ligand no: 2; Ligand: 53J; Similar ligands found: 10
No: Ligand ECFP6 Tc MDL keys Tc
1 53J 1 1
2 53I 1 1
3 31I 0.731481 0.96875
4 0U6 0.701754 0.927536
5 RAR 0.699115 0.897059
6 52J 0.692982 0.939394
7 52I 0.692982 0.939394
8 0U5 0.683761 0.901408
9 35I 0.675214 0.871429
10 TOP 0.4 0.707692
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4ELG; Ligand: 52J; Similar sites found with APoc: 135
This union binding pocket(no: 1) in the query (biounit: 4elg.bio4) has 24 residues
No: Leader PDB Ligand Sequence Similarity
1 2WOR 2AN None
2 1NU4 MLA None
3 1MAI I3P None
4 2GBB CIT None
5 4WG0 CHD None
6 3E3U NVC 1.80723
7 1C9K 5GP 1.80723
8 5AZC PGT 2.40964
9 3ZLR X0B 2.53165
10 5EW9 5VC 3.01205
11 5O42 NAD 3.01205
12 5O42 BGC 3.01205
13 5O42 9JW 3.01205
14 4IGH ORO 3.01205
15 4IGH 1EA 3.01205
16 4IGH FMN 3.01205
17 3X01 AMP 3.30789
18 5CLO NS8 3.38983
19 5LY1 PPI 3.61446
20 3RWP ABQ 3.61446
21 4V3I ASP LEU THR ARG PRO 3.61446
22 2O1V ADP 3.61446
23 3P0K FAD 3.61446
24 4RKK GLC GLC GLC GLC GLC GLC 3.61446
25 3E85 BSU 3.79747
26 1R6N 434 4.21687
27 4XT8 TMQ 4.21687
28 3KDU NKS 4.21687
29 3V1S 0LH 4.21687
30 3UST FAD 4.21687
31 3HYW DCQ 4.21687
32 6D28 NEC 4.21687
33 1RJW ETF 4.21687
34 4XT8 NAP 4.21687
35 2VQ5 HBA 4.21687
36 4MNS 2AX 4.40252
37 4I67 G G G RPC 4.5977
38 3KP6 SAL 4.63576
39 6BMS POV 4.81928
40 6C0B PAM 4.81928
41 2BCG GER 4.81928
42 2BHW NEX 4.81928
43 6DIO CIT 4.81928
44 6MVU K4V 4.81928
45 2JC9 ADN 4.81928
46 1ZED PNP 4.81928
47 1RYD GLC 4.81928
48 5CX6 CDP 4.81928
49 6CGN DA 4.81928
50 4MIX UD1 4.81928
51 4WH9 3M8 4.81928
52 2GJ5 VD3 4.93827
53 5CHR 4NC 5.10949
54 2RKN LP3 5.19481
55 4G86 BNT 5.42169
56 1B09 PC 5.42169
57 1I0B PEL 5.42169
58 5URY PAM 5.47945
59 5X80 SAL 5.625
60 1ZEI CRS 5.66038
61 4AIG FLX 6.0241
62 2Q2Y MKR 6.0241
63 2Q2Y ADP 6.0241
64 5DZT AMP 6.0241
65 2JDU MFU 6.08696
66 1LNX URI 6.17284
67 2YLD CMO 6.29921
68 2P4Y C03 6.62651
69 5LX9 OLB 6.62651
70 4MGA 27L 6.62651
71 5AAV GW5 6.62651
72 5LWY OLB 6.62651
73 3B6C SDN 6.62651
74 4TV1 36M 6.62651
75 5OSW DIU 6.62651
76 2PRG BRL 6.62651
77 2BJ4 OHT 6.62651
78 4OGQ 7PH 7.22892
79 6CB2 OLC 7.22892
80 4OGQ UMQ 7.22892
81 5G48 1FL 7.22892
82 5M36 9SZ 7.22892
83 3R6K FUC GAL GLA 7.22892
84 2XMY CDK 7.22892
85 5VLQ ANP 7.22892
86 3MG9 GHP 3MY 3FG GHP GHP OMY 3FG 7.83133
87 4IA6 EIC 7.83133
88 1NQ7 HIS LYS ILE LEU HIS ARG LEU LEU GLN GLU 7.83133
89 2GJ3 FAD 8.33333
90 6ARJ SAH 8.43373
91 6ARJ BW4 8.43373
92 2IDO TMP 8.43373
93 1ZPD CIT 8.43373
94 3GZ9 D32 9.03614
95 1E4I NFG 9.03614
96 4V1F BQ1 9.30233
97 6BR8 6OU 9.63855
98 6BR8 PGV 9.63855
99 4L1F COS 9.63855
100 1GNI OLA 10.8434
101 5NTP 98E 11.4458
102 5IXK 6EW 11.4458
103 2Y69 CHD 11.6279
104 2B4B B33 12.0482
105 3EWK FAD 12.0482
106 3QSB 743 12.0482
107 5IVX ARG GLY PRO GLY ARG ALA PHE VAL THR ILE 13
108 3G08 FEE 13.1313
109 1XW6 GSH 13.253
110 2HHP FLC 13.8554
111 4KIB SAH 13.8554
112 2QGI UDP 14.4578
113 3KO0 TFP 14.8515
114 1M2Z BOG 15.0602
115 1TV5 N8E 15.0602
116 3NJQ NJQ 15.0602
117 4LSJ LSJ 15.0602
118 5LXT GDP 15.6627
119 2CB8 MYA 16.092
120 1ZGA HMK 16.8675
121 5Z84 CHD 16.9492
122 5ZCO CHD 16.9492
123 5W97 CHD 16.9492
124 4URX FK1 17.4699
125 5NNT DPV 18.9189
126 3Q8G PEE 19.2771
127 3FAL REA 19.8795
128 3NB0 G6P 20.4819
129 1PVS 7HP 20.4819
130 5WL1 D3D 25.2525
131 2VL8 UDP 27.1084
132 2VL8 CTS 27.1084
133 5MWE TCE 30
134 3NRR NAP 46.988
135 3NRR D16 46.988
Pocket No.: 2; Query (leader) PDB : 4ELG; Ligand: 52J; Similar sites found with APoc: 33
This union binding pocket(no: 2) in the query (biounit: 4elg.bio6) has 27 residues
No: Leader PDB Ligand Sequence Similarity
1 3KPE TM3 None
2 1TUK PGM None
3 1JAY F42 None
4 4RJD TFP None
5 5V4R MGT 2.46914
6 2XOC ADP 3.01205
7 5L7G LYS SER LEU LEU GLN GLN LEU LEU THR GLU 3.01205
8 3O01 DXC 3.01205
9 1Y7I SAL 3.01205
10 4UMJ BFQ 3.01205
11 1H5T TYD 3.61446
12 1H5S TMP 3.61446
13 4NPT 017 4.0404
14 1MID LAP 4.3956
15 2RH1 CLR 4.81928
16 1WDK N8E 4.81928
17 1YNS HPO 4.81928
18 3UG4 AHR 4.81928
19 3LEO GSH 5.80645
20 3A8H TAY 6.0241
21 5XJD 87L 6.0241
22 2IOY RIP 6.0241
23 5EY0 GTP 6.0241
24 5TCI MLI 7.83133
25 1YYE 196 10.241
26 5CX8 TG6 10.8434
27 3B99 U51 12.6506
28 6AM8 TRP 13.253
29 3W54 RNB 13.253
30 3UNG ADP 15.0602
31 2CIX CEJ 15.6627
32 5DKK FMN 20
33 5WL1 CUY 25.2525
Pocket No.: 3; Query (leader) PDB : 4ELG; Ligand: 52J; Similar sites found with APoc: 22
This union binding pocket(no: 3) in the query (biounit: 4elg.bio8) has 25 residues
No: Leader PDB Ligand Sequence Similarity
1 1NF8 BOG None
2 1DRJ RIP 1.20482
3 5E58 CPZ 4.21687
4 5CKS 52L 4.21687
5 2BHW XAT 4.81928
6 1S4P GDP 4.81928
7 5WXU FLC 5.42169
8 5AEW BNL 6.0241
9 3ROE THM 6.62651
10 5VCM UDP 6.62651
11 1SGJ OAA 6.62651
12 3UU7 2OH 6.62651
13 4MGB XDH 6.62651
14 5DX3 EST 6.62651
15 5M37 9SZ 7.22892
16 3FS1 ALA ALA LEU ALA ALA LEU LEU ALA ALA 7.22892
17 3SDV 911 7.22892
18 1VAY AZA 7.22892
19 2HFK E4H 7.83133
20 4OAS 2SW 15.625
21 3RV5 DXC 15.7303
22 2YFB SIN 21.0843
Pocket No.: 4; Query (leader) PDB : 4ELG; Ligand: 52J; Similar sites found with APoc: 14
This union binding pocket(no: 4) in the query (biounit: 4elg.bio2) has 28 residues
No: Leader PDB Ligand Sequence Similarity
1 2ALG DAO None
2 5OF1 SAL None
3 5K21 6QF 2.83688
4 4WGF HX2 4.21687
5 3SP6 IL2 4.21687
6 1SZO CAX 5.42169
7 3AQT RCO 6.0241
8 2VPY PCI 7.22892
9 1DTL BEP 8.69565
10 2D5X L35 8.90411
11 1P72 THM 10.241
12 4DXJ 0M9 12.6506
13 2J4D MHF 14.4578
14 4LWU 20U 17.6471
Pocket No.: 5; Query (leader) PDB : 4ELG; Ligand: 52I; Similar sites found with APoc: 127
This union binding pocket(no: 5) in the query (biounit: 4elg.bio2) has 29 residues
No: Leader PDB Ligand Sequence Similarity
1 2WOR 2AN None
2 5TVI MYR None
3 3KPE TM3 None
4 2GBB CIT None
5 1NU4 MLA None
6 2ALG DAO None
7 3SAO DBH None
8 3SAO NKN None
9 5OF1 SAL None
10 4WG0 CHD None
11 3E3U NVC 1.80723
12 1C9K 5GP 1.80723
13 5AZC PGT 2.40964
14 5K21 6QF 2.83688
15 4EKQ NPO 3.01205
16 2XOC ADP 3.01205
17 5EW9 5VC 3.01205
18 5L7G LYS SER LEU LEU GLN GLN LEU LEU THR GLU 3.01205
19 3F8C HT1 3.1746
20 3X01 AMP 3.30789
21 5CLO NS8 3.38983
22 5LY1 PPI 3.61446
23 4V3I ASP LEU THR ARG PRO 3.61446
24 3P0K FAD 3.61446
25 2O1V ADP 3.61446
26 4RKK GLC GLC GLC GLC GLC GLC 3.61446
27 1H5T TYD 3.61446
28 1H5S TMP 3.61446
29 4XT8 TMQ 4.21687
30 1R6N 434 4.21687
31 4XT8 NAP 4.21687
32 3UST FAD 4.21687
33 4WGF HX2 4.21687
34 1RJW ETF 4.21687
35 2W68 SIA GAL BGC 4.21687
36 4I67 G G G RPC 4.5977
37 3KP6 SAL 4.63576
38 6BMS POV 4.81928
39 6C0B PAM 4.81928
40 2BCG GER 4.81928
41 2BHW NEX 4.81928
42 6DIO CIT 4.81928
43 6MVU K4V 4.81928
44 2JC9 ADN 4.81928
45 1ZED PNP 4.81928
46 1RYD GLC 4.81928
47 1S4P GDP 4.81928
48 4WH9 3M8 4.81928
49 5CQG 55C 4.81928
50 1WDK N8E 4.81928
51 3QP8 HL0 4.81928
52 4XH0 ADP 4.81928
53 4MIX UD1 4.81928
54 3A1C ACP 4.81928
55 2RH1 CLR 4.81928
56 5CX6 CDP 4.81928
57 2GJ5 VD3 4.93827
58 5CHR 4NC 5.10949
59 2RKN LP3 5.19481
60 4G86 BNT 5.42169
61 1B09 PC 5.42169
62 1I0B PEL 5.42169
63 3LEO GSH 5.80645
64 4D52 GXL 6.0241
65 2IOY RIP 6.0241
66 2JDU MFU 6.08696
67 1LNX URI 6.17284
68 5LX9 OLB 6.62651
69 4MGA 27L 6.62651
70 5OSW DIU 6.62651
71 3B6C SDN 6.62651
72 2BJ4 OHT 6.62651
73 5LWY OLB 6.62651
74 4TV1 36M 6.62651
75 5VCM UDP 6.62651
76 2BS3 CIT 6.62651
77 5DX3 EST 6.62651
78 3JQM GTP 7.00637
79 4OGQ 7PH 7.22892
80 6CB2 OLC 7.22892
81 4OGQ UMQ 7.22892
82 5G48 1FL 7.22892
83 3FS1 ALA ALA LEU ALA ALA LEU LEU ALA ALA 7.22892
84 3MG9 GHP 3MY 3FG GHP GHP OMY 3FG 7.83133
85 4IA6 EIC 7.83133
86 2GJ3 FAD 8.33333
87 2D5X L35 8.90411
88 1E4I NFG 9.03614
89 3GZ9 D32 9.03614
90 4V1F BQ1 9.30233
91 6BR8 6OU 9.63855
92 4L1F COS 9.63855
93 4YSX E23 9.63855
94 6BR8 PGV 9.63855
95 6BR9 PGV 9.63855
96 1YYE 196 10.241
97 1GNI OLA 10.8434
98 5CX8 TG6 10.8434
99 2Y69 CHD 11.6279
100 3EWK FAD 12.0482
101 3QSB 743 12.0482
102 3B99 U51 12.6506
103 4DXJ 0M9 12.6506
104 6AM8 TRP 13.253
105 2HHP FLC 13.8554
106 2QGI UDP 14.4578
107 3KO0 TFP 14.8515
108 1M2Z BOG 15.0602
109 1TV5 N8E 15.0602
110 4OAS 2SW 15.625
111 2CB8 MYA 16.092
112 1ZGA HMK 16.8675
113 5ZCO CHD 16.9492
114 5Z84 CHD 16.9492
115 5W97 CHD 16.9492
116 4LWU 20U 17.6471
117 5NNT DPV 18.9189
118 3FAL REA 19.8795
119 5DKK FMN 20
120 3NB0 G6P 20.4819
121 5WL1 CUY 25.2525
122 5WL1 D3D 25.2525
123 2VL8 UDP 27.1084
124 2VL8 CTS 27.1084
125 5MWE TCE 30
126 3NRR NAP 46.988
127 3NRR D16 46.988
Pocket No.: 6; Query (leader) PDB : 4ELG; Ligand: 52J; Similar sites found with APoc: 13
This union binding pocket(no: 6) in the query (biounit: 4elg.bio5) has 26 residues
No: Leader PDB Ligand Sequence Similarity
1 5TVI MYR None
2 3WYJ H78 None
3 2YVE MBT 1.20482
4 3ZPG 5GP 6.0241
5 5WGQ EST 6.62651
6 5HYR EST 6.62651
7 2QZO KN1 6.62651
8 5DXG EST 6.62651
9 2BS3 CIT 6.62651
10 4UCC ZKW 7.22892
11 5V3Y 5V8 10.241
12 3HP9 CF1 12.0482
13 5ZZB LAB 21.3235
Pocket No.: 7; Query (leader) PDB : 4ELG; Ligand: 52J; Similar sites found with APoc: 11
This union binding pocket(no: 7) in the query (biounit: 4elg.bio7) has 26 residues
No: Leader PDB Ligand Sequence Similarity
1 3SAO DBH None
2 4ZTD ALA GLY ALA GLY ALA 4.21687
3 4XH0 ADP 4.81928
4 3GD8 GOL 5.42169
5 2ZWS PLM 6.0241
6 1ESW ACR 7.22892
7 4YSX E23 9.63855
8 4NTX AMR 15.126
9 6BVK EAV 17.4699
10 6BVM EBV 17.4699
11 1HBK MYR 24.7191
Pocket No.: 8; Query (leader) PDB : 4ELG; Ligand: 52I; Similar sites found with APoc: 21
This union binding pocket(no: 8) in the query (biounit: 4elg.bio7) has 26 residues
No: Leader PDB Ligand Sequence Similarity
1 3WYJ H78 None
2 5O42 NAD 3.01205
3 5O42 BGC 3.01205
4 5O42 9JW 3.01205
5 4ZTD ALA GLY ALA GLY ALA 4.21687
6 3GD8 GOL 5.42169
7 2ZWS PLM 6.0241
8 3ROE THM 6.62651
9 5AAV GW5 6.62651
10 5M37 9SZ 7.22892
11 1ESW ACR 7.22892
12 1NQ7 HIS LYS ILE LEU HIS ARG LEU LEU GLN GLU 7.83133
13 6ARJ SAH 8.43373
14 6ARJ BW4 8.43373
15 4LSJ LSJ 15.0602
16 4NTX AMR 15.126
17 5LXT GDP 15.6627
18 4URX FK1 17.4699
19 6BVK EAV 17.4699
20 6BVM EBV 17.4699
21 1HBK MYR 24.7191
Pocket No.: 9; Query (leader) PDB : 4ELG; Ligand: 52J; Similar sites found with APoc: 15
This union binding pocket(no: 9) in the query (biounit: 4elg.bio1) has 26 residues
No: Leader PDB Ligand Sequence Similarity
1 1UQX MMA None
2 1UO4 PIH None
3 4EKQ NPO 3.01205
4 3F8C HT1 3.1746
5 4MRP GSH 4.81928
6 5OPM DTP 4.81928
7 6AZQ C5J 6.0241
8 1LTZ HBI 6.62651
9 4TUZ 36J 6.62651
10 5EXA 5SO 7.22892
11 4RW3 TDA 8.43373
12 4Q0A GLY HIS LYS ILE LEU HIS ARG LEU LEU GLN 11.4458
13 4E70 N7I 15.0602
14 5LXT GTP 15.6627
15 1DL2 NAG NAG BMA 21.0843
Pocket No.: 10; Query (leader) PDB : 4ELG; Ligand: 52J; Similar sites found with APoc: 7
This union binding pocket(no: 10) in the query (biounit: 4elg.bio3) has 26 residues
No: Leader PDB Ligand Sequence Similarity
1 1NKI PPF 2.96296
2 4IJ6 SEP 4.21687
3 5OUH L0B 4.81928
4 3B12 FAH 5.42169
5 5F6U 5VK 8.28025
6 6A5Y 9CR 8.43373
7 4CS9 AMP 12.0482
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