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Receptor
PDB id Resolution Class Description Source Keywords
4M7U 2.1 Å EC: 1.5.1.3 DIHYDROFOLATE REDUCTASE FROM ENTEROCOCCUS FAECALIS COMPLEXED NADP(H) ENTEROCOCCUS FAECALIS OXIDOREDUCTASE REDUCTION OF DIHYDROFOLATE TO TETRAHYDROFOLA
Ref.: THE STRUCTURE AND COMPETITIVE SUBSTRATE INHIBITION DIHYDROFOLATE REDUCTASE FROM ENTEROCOCCUS FAECALIS RESTRICTIONS TO COFACTOR DOCKING. BIOCHEMISTRY V. 53 1228 2014
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
NAP A:201;
Valid;
none;
submit data
743.405 C21 H28 N7 O17 P3 c1cc(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4M7V 2.3 Å EC: 1.5.1.3 DIHYDROFOLATE REDUCTASE FROM ENTEROCOCCUS FAECALIS COMPLEXED NADP(H)AND RAB-PROPYL ENTEROCOCCUS FAECALIS OXIDOREDUCTASE REDUCTION OF DIHYDROFOLATE TO TETRAHYDROFOLA
Ref.: THE STRUCTURE AND COMPETITIVE SUBSTRATE INHIBITION DIHYDROFOLATE REDUCTASE FROM ENTEROCOCCUS FAECALIS RESTRICTIONS TO COFACTOR DOCKING. BIOCHEMISTRY V. 53 1228 2014
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 28 families.
1 4M7V Ki = 4.5 nM RAR C27 H30 N6 O3 CCC[C@H]1c....
2 4M7U - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 22 families.
1 4M7V Ki = 4.5 nM RAR C27 H30 N6 O3 CCC[C@H]1c....
2 4M7U - NAP C21 H28 N7 O17 P3 c1cc(c[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: NAP; Similar ligands found: 123
No: Ligand ECFP6 Tc MDL keys Tc
1 NAP 1 1
2 NA0 0.881356 0.986301
3 TAP 0.872881 0.934211
4 NDO 0.840336 0.972603
5 NAD 0.811966 0.986111
6 N01 0.733871 0.958904
7 A3D 0.712 0.972603
8 NBP 0.707692 0.935065
9 NHD 0.68254 0.958904
10 NJP 0.661417 0.972973
11 NFD 0.658915 0.934211
12 NXX 0.619048 0.959459
13 DND 0.619048 0.959459
14 AMP NAD 0.606061 0.958904
15 ZID 0.605839 0.972603
16 NAQ 0.59854 0.922078
17 ATR 0.59292 0.917808
18 NAE 0.591241 0.946667
19 NDE 0.58042 0.986301
20 A22 0.571429 0.958904
21 NAJ 0.567164 0.986111
22 A2R 0.563025 0.932432
23 NDC 0.561644 0.922078
24 NA7 0.552846 0.907895
25 ODP 0.551471 0.935065
26 A2P 0.539823 0.930556
27 8ID 0.537313 0.910256
28 NPW 0.525547 0.8875
29 NZQ 0.521739 0.910256
30 CNA 0.521739 0.959459
31 NDP 0.514493 0.922078
32 PO4 PO4 A A A A PO4 0.503937 0.930556
33 1DG 0.503401 0.922078
34 DG1 0.503401 0.922078
35 TXP 0.5 0.922078
36 NMN AMP PO4 0.492958 0.921053
37 XNP 0.492958 0.875
38 25L 0.492308 0.958904
39 25A 0.492063 0.972222
40 NMN 0.486726 0.888889
41 NGD 0.485714 0.935065
42 9JJ 0.481707 0.8875
43 2AM 0.477876 0.891892
44 ADP 0.458333 0.945205
45 PAP 0.451613 0.931507
46 A2D 0.445378 0.945205
47 AN2 0.442623 0.932432
48 7L1 0.441558 0.777778
49 ADP PO3 0.44 0.944444
50 SAP 0.44 0.896104
51 AGS 0.44 0.896104
52 M33 0.439024 0.906667
53 AR6 AR6 0.438849 0.945205
54 BA3 0.438017 0.945205
55 OAD 0.43609 0.92
56 ADP BMA 0.43609 0.92
57 DQV 0.435714 0.958904
58 HEJ 0.435484 0.945205
59 ATP 0.435484 0.945205
60 OOB 0.435115 0.958904
61 B4P 0.434426 0.945205
62 AP5 0.434426 0.945205
63 GAP 0.433071 0.92
64 0WD 0.432432 0.922078
65 2A5 0.432 0.87013
66 5FA 0.432 0.945205
67 AQP 0.432 0.945205
68 AT4 0.430894 0.907895
69 00A 0.428571 0.909091
70 DAL AMP 0.427481 0.932432
71 CA0 0.427419 0.92
72 ADP ALF 0.426357 0.871795
73 ALF ADP 0.426357 0.871795
74 9X8 0.425373 0.871795
75 ACP 0.424 0.92
76 NAJ PZO 0.423841 0.897436
77 9SN 0.423358 0.897436
78 ADP VO4 0.423077 0.932432
79 VO4 ADP 0.423077 0.932432
80 WAQ 0.422222 0.884615
81 V3L 0.421875 0.945205
82 ACQ 0.421875 0.92
83 ADQ 0.421053 0.92
84 AR6 0.420635 0.918919
85 APR 0.420635 0.918919
86 ATP A A A 0.42029 0.958333
87 CO7 0.419753 0.786517
88 3OD 0.419118 0.92
89 1ZZ 0.419118 0.841463
90 DLL 0.41791 0.958904
91 AD9 0.417323 0.92
92 NAX 0.416667 0.875
93 OVE 0.416667 0.857143
94 MYR AMP 0.416058 0.841463
95 AV2 0.415385 0.868421
96 A3P 0.414634 0.944444
97 NNR 0.414414 0.72973
98 OMR 0.413793 0.831325
99 6YZ 0.412214 0.92
100 ANP 0.410853 0.92
101 A1R 0.410448 0.860759
102 ABM 0.409836 0.893333
103 A 0.408333 0.944444
104 AMP 0.408333 0.944444
105 SON 0.408 0.933333
106 PPS 0.407692 0.829268
107 5AL 0.407692 0.932432
108 NAI 0.406897 0.909091
109 7D3 0.406504 0.857143
110 ADX 0.404762 0.829268
111 ATF 0.40458 0.907895
112 3UK 0.404412 0.945946
113 TYR AMP 0.404255 0.921053
114 AMP DBH 0.404255 0.894737
115 139 0.402685 0.875
116 50T 0.401575 0.906667
117 SRP 0.401515 0.907895
118 A A 0.40146 0.972222
119 B5V 0.40146 0.933333
120 A3R 0.4 0.860759
121 3AM 0.4 0.90411
122 B5M 0.4 0.921053
123 FA5 0.4 0.933333
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4M7V; Ligand: NAP; Similar sites found with APoc: 190
This union binding pocket(no: 1) in the query (biounit: 4m7v.bio1) has 32 residues
No: Leader PDB Ligand Sequence Similarity
1 1KUJ MMA None
2 1M26 GAL A2G None
3 1SBR VIB None
4 2UZH IPE None
5 5AHW CMP None
6 3GJ7 GDP 1.14286
7 3GJ5 GDP 1.14286
8 3GJ4 GDP 1.14286
9 1GOJ ADP 1.71429
10 5ZI9 FLC 1.71429
11 3U6B GDP 1.71429
12 5JBQ GDP 1.71429
13 2WME NAP 1.71429
14 1XMV ADP 1.71429
15 1FWV SGA MAG FUC 2.23881
16 5NM7 GLY 2.28571
17 3HWW AKG 2.28571
18 1JJ7 ADP 2.28571
19 4JAL SAH 2.39521
20 2HYQ MAN MAN 2.45902
21 3O5N BR0 2.67857
22 3W5J GDP 2.85714
23 5XHA FRU 2.85714
24 1SKQ GDP 2.85714
25 3KJI ADP 2.85714
26 4JZ8 CIT 2.85714
27 4M9Q GNP 2.85714
28 2JE7 XMM 2.85714
29 2FMD MAN MAN 2.85714
30 1KJ8 GAR 2.85714
31 3IP8 B85 2.85714
32 4UEC MGT 2.85714
33 4UCC ZKW 2.85714
34 4KAX GTP 2.95858
35 2W83 GTP 3.0303
36 3N5C GDP 3.08642
37 3PCR GTP 3.08642
38 2P39 SCR 3.22581
39 3TD3 GLY 3.25203
40 5WHU SIA GAL GLC 3.3557
41 5A96 GTP 3.42857
42 4KVL PLM 3.42857
43 5AJU RP5 3.42857
44 1BG2 ADP 3.42857
45 5GQI CTP 3.42857
46 3Q3H UDP 3.42857
47 3H4S ADP 3.42857
48 4FRZ ADP 3.42857
49 1YBH P22 3.42857
50 2QV7 ADP 3.42857
51 5TPC GAL SIA NGA GAL SIA 3.42857
52 1XP8 AGS 3.42857
53 1YZG GDP 3.42857
54 4XFR CIT 3.42857
55 2NCD ADP 3.42857
56 2C77 GNP 3.42857
57 1ZJ6 G3D 3.42857
58 1YRB GDP 3.42857
59 1R6N 434 3.42857
60 2ZJ5 ADP 3.42857
61 3FHR P4O 3.42857
62 2A5F GTP 3.42857
63 1RE0 GDP 3.65854
64 2FKA BEF 3.87597
65 4XT8 NAP 4
66 4XT8 TMQ 4
67 2J0B UDP 4
68 3LRE ADP 4
69 2Y65 ADP 4
70 3BJE URA 4
71 4C2W ANP 4
72 3CH5 GDP 4
73 2JK0 ASP 4
74 4YJ1 ADP 4
75 4FCW ADP 4
76 4ONQ SFG 4
77 3GJ3 GDP 4
78 1MVN FMN 4
79 4LJ9 ACP 4
80 3C0G 3AM 4.5584
81 4NTO 1PW 4.57143
82 3B6C SDN 4.57143
83 2VVG ADP 4.57143
84 4IF4 BEF 4.57143
85 1KK1 GNP 4.57143
86 5F7J ADE 4.57143
87 2IYF UDP 4.57143
88 2P3V SRT 4.57143
89 4GOJ GNP 4.57143
90 4IDT T28 4.57143
91 5DI3 GNP 5.14286
92 3NOJ PYR 5.14286
93 1WDI CIT 5.14286
94 3AB4 LYS 5.14286
95 1TZJ A3B 5.14286
96 1NXJ GLV 5.14286
97 1D8C GLV 5.14286
98 1R4A GNP 5.45455
99 1XPJ TLA 5.55556
100 3QDX A2G GAL 5.59441
101 3QDV A2G 5.59441
102 3QDW A2G 5.59441
103 3COB ADP 5.71429
104 5JCM NAD 5.71429
105 2B6N ALA PRO THR 5.71429
106 1KSH GDP 5.92105
107 4G86 BNT 6.28571
108 5E5U MLI 6.28571
109 3CV2 COA 6.28571
110 4P3Y GDP 6.28571
111 3ZJX BOG 6.28571
112 1L7N ALF 6.28571
113 5M04 GDP 6.28571
114 1Z0F GDP 6.28571
115 3KC1 2T6 6.28571
116 5BXQ GDP 6.29921
117 2OFD NGA 6.33803
118 2J5V PCA 6.85714
119 4YJK URA 6.85714
120 2BO4 FLC 6.85714
121 4QOS ADP 6.85714
122 1VKF CIT 6.85714
123 4DFU QUE 6.85714
124 2IYA UDP 6.85714
125 2ZR9 DTP 6.85714
126 3K56 IS3 6.85714
127 2GDJ ANP 6.85714
128 4BAS GNP 6.85714
129 2KIN ADP 7
130 2C3H GLC GLC 7.14286
131 2AWN ADP 7.42857
132 4J0Q GDP 7.42857
133 1M2Z BOG 7.42857
134 3T12 GDP ALF 7.42857
135 3FIU POP 7.42857
136 3T1O GDP 7.42857
137 1GXU 2HP 7.69231
138 2IZ1 ATR 8
139 1P77 ATR 8
140 3Q72 GNP 8.43373
141 2X2T GAL NGA 8.49673
142 5YJS SAL 8.57143
143 2X1L ADN 8.57143
144 5FJJ MAN 8.57143
145 4CSD MFU 8.57143
146 3V8S 0HD 8.57143
147 1VBO MAN MAN MAN 8.72483
148 1J2J GTP 8.88889
149 5L8L ADP 9.14286
150 3B8I OXL 9.14286
151 2CJW GDP 9.14286
152 1T9D P22 9.71429
153 5WKC TP9 9.71429
154 2RCN GDP 9.71429
155 5O74 GDP 9.71429
156 1H3F TYE 9.71429
157 3GJ8 GDP 9.78261
158 5CK5 GDP 10.2857
159 5XQL C2E 10.2857
160 3TW1 AHN 10.8571
161 5EE5 GTP 10.8571
162 1M2O GNP 10.8571
163 4B47 GDP 10.8571
164 5H7J GCP 11.4286
165 1T5C ADP 11.4286
166 4RL4 PPV 11.4286
167 4TR1 GSH 11.9565
168 3M2W L8I 12
169 1TVP CBI 12
170 2VOH CIT 12.1019
171 2BS5 BGC GAL FUC 12.2222
172 4HA9 NDP 12.5714
173 5WPJ NDP 12.5714
174 2ACV UDP 12.5714
175 3KPE TM3 12.8205
176 4DDY DN6 13.1429
177 4WBD CIT 14.2857
178 2OG2 MLI 14.2857
179 5AHO TLA 15.4286
180 3B9Q MLI 16
181 3KVY URA 17.1429
182 3A75 GLU 17.7143
183 1B4B ARG 18.3099
184 2NUN ADP 22.8571
185 1XX6 ADP 23.4286
186 1Q19 SSC 24
187 4EIL NDP 36.5714
188 4EIL FOL 36.5714
189 3NRR NAP 48
190 3NRR D16 48
Pocket No.: 2; Query (leader) PDB : 4M7V; Ligand: RAR; Similar sites found with APoc: 191
This union binding pocket(no: 2) in the query (biounit: 4m7v.bio1) has 44 residues
No: Leader PDB Ligand Sequence Similarity
1 5NNT DPV None
2 6CS8 F9Y None
3 1KUJ MMA None
4 1SBR VIB None
5 1VKJ A3P 1.14286
6 3GJ4 GDP 1.14286
7 3GJ7 GDP 1.14286
8 3GJ5 GDP 1.14286
9 1GOJ ADP 1.71429
10 2OBM ADP 1.71429
11 5ZI9 FLC 1.71429
12 3U6B GDP 1.71429
13 5JBQ GDP 1.71429
14 2HCJ GDP 1.71429
15 2BVN GNP 1.71429
16 4G5G GDP 1.71429
17 1XMV ADP 1.71429
18 1FWV SGA MAG FUC 2.23881
19 3HWW AKG 2.28571
20 5NM7 GLY 2.28571
21 4MYD 164 2.28571
22 2WIC GNP 2.28571
23 5ZBL AMP 2.28571
24 4JAL SAH 2.39521
25 2HYQ MAN MAN 2.45902
26 3W5J GDP 2.85714
27 5XHA FRU 2.85714
28 2D2F ADP 2.85714
29 4MO4 ACP 2.85714
30 4M9Q GNP 2.85714
31 4UCC ZKW 2.85714
32 2DPY ADP 2.85714
33 1SKQ GDP 2.85714
34 6BK3 UDP 2.85714
35 1Z0K GTP 2.90698
36 2W83 GTP 3.0303
37 5A96 GTP 3.42857
38 4KVL PLM 3.42857
39 5AJU RP5 3.42857
40 1BG2 ADP 3.42857
41 4XFR CIT 3.42857
42 5IRN ADP 3.42857
43 5TPC GAL SIA NGA GAL SIA 3.42857
44 3DOE GTP 3.42857
45 3Q3H UDP 3.42857
46 3H4S ADP 3.42857
47 4FRZ ADP 3.42857
48 5GQI CTP 3.42857
49 1YZG GDP 3.42857
50 2QV7 ADP 3.42857
51 1XP8 AGS 3.42857
52 2A5F GTP 3.42857
53 4A59 AMP 3.42857
54 2WQN ADP 3.42857
55 2J59 GTP 3.61446
56 1O3Y GTP 3.61446
57 5HWV MBN 3.84615
58 2FKA BEF 3.87597
59 4XT8 TMQ 4
60 4XT8 NAP 4
61 2J0B UDP 4
62 3WCZ CIT 4
63 4YJ1 ADP 4
64 1MVN FMN 4
65 2HHP FLC 4
66 2Y65 ADP 4
67 3BJE URA 4
68 3CH5 GDP 4
69 4C2W ANP 4
70 4ONQ SFG 4
71 2W68 SIA GAL BGC 4
72 2UYQ SAM 4
73 5W75 GDP 4
74 1YXM ADE 4
75 4FCW ADP 4
76 4OUC 5ID 4
77 3C0G 3AM 4.5584
78 4NTO 1PW 4.57143
79 4IA6 EIC 4.57143
80 3B6C SDN 4.57143
81 2VVG ADP 4.57143
82 1J78 OLA 4.57143
83 4IF4 BEF 4.57143
84 1W6F ISZ 4.57143
85 5IFK HPA 4.57143
86 2P3V SRT 4.57143
87 5LY1 PPI 4.57143
88 2IYF UDP 4.57143
89 4IDT T28 4.57143
90 4ZI2 GNP 4.57143
91 3NOJ PYR 5.14286
92 1WDI CIT 5.14286
93 3AB4 LYS 5.14286
94 4YMU ARG 5.14286
95 3TA2 AKG 5.14286
96 2Q8M AMP 5.14286
97 5MB4 NAG 5.14286
98 1R4A GNP 5.45455
99 3QDW A2G 5.59441
100 3QDV A2G 5.59441
101 5AJP UDP 5.71429
102 4ZUL UN1 5.71429
103 2YVK MRU 5.71429
104 3QP8 HL0 5.71429
105 2HZL PYR 5.71429
106 2XTZ GSP 5.71429
107 2A5J GDP 5.71429
108 2B6N ALA PRO THR 5.71429
109 5TB5 GDP 6
110 4G86 BNT 6.28571
111 5E5U MLI 6.28571
112 3CV2 COA 6.28571
113 2WW4 ADP 6.28571
114 3KC1 2T6 6.28571
115 6EOA FMN 6.28571
116 5BXQ GDP 6.29921
117 2OFD NGA 6.33803
118 3MG9 GHP 3MY 3FG GHP GHP OMY 3FG 6.46258
119 2IYA UDP 6.85714
120 2BO4 FLC 6.85714
121 4BAS GNP 6.85714
122 2ZR9 DTP 6.85714
123 5LWY OLB 6.85714
124 1WDT GTP 6.85714
125 2KIN ADP 7
126 2C3H GLC GLC 7.14286
127 2AWN ADP 7.42857
128 3T12 GDP ALF 7.42857
129 4J0Q GDP 7.42857
130 3T1O GDP 7.42857
131 3FIU AMP 7.42857
132 3KO0 TFP 7.92079
133 3Q72 GNP 8.43373
134 5YJS SAL 8.57143
135 5FJJ MAN 8.57143
136 5W7Q GDP 8.57143
137 3V8S 0HD 8.57143
138 5L8L ADP 9.14286
139 2CJW GDP 9.14286
140 1P31 EPU 9.14286
141 1T9D P22 9.71429
142 5WKC TP9 9.71429
143 5W76 GDP 9.71429
144 2RCN GDP 9.71429
145 1PFK ADP 9.71429
146 5O74 GDP 9.71429
147 3BD9 A3P 9.71429
148 3GJ8 GDP 9.78261
149 3HRD NIO 10.2857
150 2D7I UDP 10.2857
151 6BR8 6OU 10.2857
152 5XQL C2E 10.2857
153 1LK7 DER 10.2857
154 4U0S ADP 10.2857
155 3TW1 AHN 10.8571
156 1M2O GNP 10.8571
157 5EE5 GTP 10.8571
158 5URY PAM 10.9589
159 1W55 C 11.4286
160 5H7K GDP 11.4286
161 5FII PHE 11.7647
162 4TR1 GSH 11.9565
163 3M2W L8I 12
164 3CV3 UDP 12
165 2VOH CIT 12.1019
166 4HA9 NDP 12.5714
167 2ACV UDP 12.5714
168 5WPJ NDP 12.5714
169 2FFU UDP 12.5714
170 3KPE TM3 12.8205
171 4DDY DN6 13.1429
172 2PZE ATP 13.7143
173 4WBD CIT 14.2857
174 2OG2 MLI 14.2857
175 1U5R ATP 14.2857
176 3HBF UDP 14.8571
177 3ZIA ADP 15.2174
178 1RYD GLC 15.4286
179 2Y69 CHD 15.7143
180 5ODQ 9SB 16
181 3AXM 6PG 16.5714
182 6C0B PAM 17.1429
183 2NUN ADP 22.8571
184 5ZCO CHD 23.913
185 5Z84 CHD 23.913
186 5W97 CHD 23.913
187 4B4U NAP 36
188 4EIL NDP 36.5714
189 4EIL FOL 36.5714
190 3NRR D16 48
191 3NRR NAP 48
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