Receptor
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
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(...
RAR A:200;
Valid;
none;
Ki = 4.5 nM
486.566 C27 H30 N6 O3 CCC[C...
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 (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: NAP; Similar ligands found: 127
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 NAD IBO 0.688 0.921053
10 NHD 0.68254 0.958904
11 NJP 0.661417 0.972973
12 NAJ PYZ 0.659091 0.898734
13 NFD 0.658915 0.934211
14 DND 0.619048 0.959459
15 NXX 0.619048 0.959459
16 ZID 0.605839 0.972603
17 NAQ 0.59854 0.922078
18 ATR 0.59292 0.917808
19 NAE 0.591241 0.946667
20 NDE 0.58042 0.986301
21 A22 0.571429 0.958904
22 AMP NAD 0.571429 0.933333
23 NAJ 0.567164 0.986111
24 A2R 0.563025 0.932432
25 NDC 0.561644 0.922078
26 NA7 0.552846 0.907895
27 ODP 0.551471 0.935065
28 A2P 0.539823 0.930556
29 8ID 0.537313 0.910256
30 NAD BBN 0.525974 0.865854
31 NPW 0.525547 0.8875
32 CNA 0.521739 0.959459
33 NZQ 0.521739 0.910256
34 NAD CJ3 0.519231 0.835294
35 NDP 0.514493 0.922078
36 PO4 PO4 A A A A PO4 0.503937 0.930556
37 DG1 0.503401 0.922078
38 1DG 0.503401 0.922078
39 NAD TDB 0.5 0.696078
40 TXP 0.5 0.922078
41 NMN AMP PO4 0.492958 0.921053
42 XNP 0.492958 0.875
43 25L 0.492308 0.958904
44 25A 0.492063 0.972222
45 NAD NDT 0.490909 0.747368
46 NMN 0.486726 0.888889
47 NGD 0.485714 0.935065
48 2AM 0.477876 0.891892
49 ADP 0.458333 0.945205
50 PAP 0.451613 0.931507
51 ADP MG 0.45082 0.906667
52 BEF ADP 0.447154 0.883117
53 ADP BEF 0.447154 0.883117
54 A2D 0.445378 0.945205
55 AN2 0.442623 0.932432
56 ADP PO3 0.44 0.944444
57 SAP 0.44 0.896104
58 AGS 0.44 0.896104
59 M33 0.439024 0.906667
60 AR6 AR6 0.438849 0.945205
61 BA3 0.438017 0.945205
62 ATP MG 0.436508 0.906667
63 ADP BMA 0.43609 0.92
64 OAD 0.43609 0.92
65 ATP 0.435484 0.945205
66 OOB 0.435115 0.958904
67 B4P 0.434426 0.945205
68 AP5 0.434426 0.945205
69 GAP 0.433071 0.92
70 0WD 0.432432 0.922078
71 5FA 0.432 0.945205
72 2A5 0.432 0.87013
73 AQP 0.432 0.945205
74 00A 0.428571 0.909091
75 CA0 0.427419 0.92
76 ALF ADP 0.426357 0.871795
77 ADP ALF 0.426357 0.871795
78 ACP 0.424 0.92
79 NAJ PZO 0.423841 0.897436
80 9SN 0.423358 0.897436
81 VO4 ADP 0.423077 0.932432
82 ANP MG 0.423077 0.896104
83 ADP VO4 0.423077 0.932432
84 WAQ 0.422222 0.884615
85 ACQ 0.421875 0.92
86 V3L 0.421875 0.945205
87 ADQ 0.421053 0.92
88 AR6 0.420635 0.918919
89 APR 0.420635 0.918919
90 ATP A A A 0.42029 0.958333
91 CO7 0.419753 0.786517
92 1ZZ 0.419118 0.841463
93 3OD 0.419118 0.92
94 DLL 0.41791 0.958904
95 AD9 0.417323 0.92
96 NAX 0.416667 0.875
97 OVE 0.416667 0.857143
98 MYR AMP 0.416058 0.841463
99 AV2 0.415385 0.868421
100 A3P 0.414634 0.944444
101 NNR 0.414414 0.72973
102 ALF ADP 3PG 0.413793 0.8625
103 OMR 0.413793 0.831325
104 LA8 ALF 3PG 0.413793 0.8625
105 ANP 0.410853 0.92
106 A1R 0.410448 0.860759
107 ABM 0.409836 0.893333
108 AMP 0.408333 0.944444
109 A 0.408333 0.944444
110 SON 0.408 0.933333
111 PPS 0.407692 0.829268
112 5AL 0.407692 0.932432
113 TYR AMP 0.407143 0.933333
114 NAI 0.406897 0.909091
115 7D3 0.406504 0.857143
116 DAL AMP 0.406015 0.932432
117 ADX 0.404762 0.829268
118 ATF 0.40458 0.907895
119 3UK 0.404412 0.945946
120 AMP DBH 0.404255 0.894737
121 139 0.402685 0.875
122 AMP MG 0.401639 0.893333
123 50T 0.401575 0.906667
124 SRP 0.401515 0.907895
125 A A 0.40146 0.972222
126 FA5 0.4 0.933333
127 3AM 0.4 0.90411
Ligand no: 2; Ligand: RAR; Similar ligands found: 10
No: Ligand ECFP6 Tc MDL keys Tc
1 RAR 1 1
2 35I 0.849057 0.913043
3 52J 0.803738 0.954545
4 52I 0.803738 0.954545
5 31I 0.731481 0.924242
6 53J 0.699115 0.897059
7 53I 0.699115 0.897059
8 0U6 0.515625 0.887324
9 0U5 0.503817 0.915493
10 TOP 0.4 0.69697
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4M7V; Ligand: NAP; Similar sites found: 122
This union binding pocket(no: 1) in the query (biounit: 4m7v.bio1) has 32 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1KUJ MMA 0.009074 0.41683 None
2 1M26 GAL A2G 0.01507 0.41553 None
3 2UZH IPE 0.04251 0.40527 None
4 3GJ7 GDP 0.0268 0.40653 1.14286
5 3GJ5 GDP 0.02365 0.40566 1.14286
6 3GJ4 GDP 0.02973 0.40422 1.14286
7 1GOJ ADP 0.008804 0.45041 1.71429
8 3U6B GDP 0.02441 0.41249 1.71429
9 1XMV ADP 0.0276 0.40229 1.71429
10 1FWV SGA MAG FUC 0.02103 0.4174 2.23881
11 1JJ7 ADP 0.04357 0.40931 2.28571
12 1MVQ MMA 0.03105 0.40325 2.28571
13 3O5N BR0 0.0125 0.42672 2.67857
14 3W5J GDP 0.002305 0.4732 2.85714
15 5TME UDP 0.008329 0.43242 2.85714
16 1SKQ GDP 0.01567 0.42256 2.85714
17 4M9Q GNP 0.006978 0.41067 2.85714
18 2JE7 XMM 0.03425 0.4087 2.85714
19 3IP8 B85 0.02785 0.40568 2.85714
20 4UEC MGT 0.03803 0.40242 2.85714
21 4UCC ZKW 0.03663 0.40076 2.85714
22 4KAX GTP 0.006123 0.41316 2.95858
23 2W83 GTP 0.00828 0.40448 3.0303
24 3N5C GDP 0.02058 0.4124 3.08642
25 3PCR GTP 0.005601 0.41176 3.08642
26 1YRB GDP 0.001725 0.45293 3.42857
27 3Q3H UDP 0.02323 0.41779 3.42857
28 1YBH P22 0.01769 0.41577 3.42857
29 2QV7 ADP 0.01194 0.41309 3.42857
30 5TPC GAL SIA NGA GAL SIA 0.02013 0.41196 3.42857
31 1XP8 AGS 0.02501 0.41194 3.42857
32 1YZG GDP 0.01808 0.41148 3.42857
33 2NCD ADP 0.03814 0.40883 3.42857
34 2C77 GNP 0.009391 0.40806 3.42857
35 1ZJ6 G3D 0.02247 0.40676 3.42857
36 4FRZ ADP 0.04171 0.40639 3.42857
37 1R6N 434 0.04241 0.40416 3.42857
38 2ZJ5 ADP 0.04649 0.40281 3.42857
39 3FHR P4O 0.01477 0.40226 3.42857
40 2A5F GTP 0.00885 0.40043 3.42857
41 1RE0 GDP 0.02638 0.41072 3.65854
42 2FKA BEF 0.01108 0.41789 3.87597
43 2J0B UDP 0.001412 0.49469 4
44 3LRE ADP 0.02195 0.42334 4
45 3BJE URA 0.02252 0.41648 4
46 4C2W ANP 0.01816 0.41518 4
47 3CH5 GDP 0.01548 0.41484 4
48 4FCW ADP 0.02703 0.40635 4
49 4ONQ SFG 0.01494 0.40203 4
50 3GJ3 GDP 0.0335 0.40155 4
51 1MVN FMN 0.007656 0.40034 4
52 4BHN BH9 0.01399 0.40032 4
53 4LJ9 ACP 0.03591 0.4 4
54 3C0G 3AM 0.009742 0.40433 4.5584
55 3B6C SDN 0.008128 0.44222 4.57143
56 2VVG ADP 0.01253 0.43961 4.57143
57 1KK1 GNP 0.01537 0.42301 4.57143
58 4IF4 BEF 0.03046 0.42248 4.57143
59 5F7J ADE 0.02218 0.42085 4.57143
60 2IYF UDP 0.01742 0.42016 4.57143
61 4IDT T28 0.01653 0.40638 4.57143
62 3NOJ PYR 0.02144 0.42459 5.14286
63 1WDI CIT 0.02185 0.42147 5.14286
64 5DI3 GNP 0.00562 0.41478 5.14286
65 3AB4 LYS 0.01964 0.40968 5.14286
66 1TZJ A3B 0.0406 0.40602 5.14286
67 1D8C GLV 0.04492 0.40392 5.14286
68 3QDV A2G 0.004722 0.46741 5.59441
69 3QDW A2G 0.005058 0.46483 5.59441
70 3COB ADP 0.03442 0.41201 5.71429
71 5JCM NAD 0.01318 0.40309 5.71429
72 2B6N ALA PRO THR 0.01704 0.40041 5.71429
73 5E5U MLI 0.003637 0.47572 6.28571
74 3CV2 COA 0.02595 0.41879 6.28571
75 3ZJX BOG 0.03401 0.41227 6.28571
76 1Z0F GDP 0.02576 0.4038 6.28571
77 2BO4 FLC 0.01484 0.43449 6.85714
78 4QOS ADP 0.01691 0.40931 6.85714
79 1VKF CIT 0.03925 0.40729 6.85714
80 2IYA UDP 0.01462 0.40561 6.85714
81 2ZR9 DTP 0.02838 0.40526 6.85714
82 2GDJ ANP 0.03485 0.40067 6.85714
83 2AWN ADP 0.007768 0.44319 7.42857
84 4J0Q GDP 0.01362 0.42574 7.42857
85 1M2Z BOG 0.03118 0.41626 7.42857
86 3T12 GDP ALF 0.005408 0.41551 7.42857
87 3FIU POP 0.04637 0.40662 7.42857
88 1GXU 2HP 0.04901 0.4187 7.69231
89 2IZ1 ATR 0.03479 0.41241 8
90 1P77 ATR 0.03698 0.40689 8
91 3Q72 GNP 0.02422 0.40514 8.43373
92 2X2T GAL NGA 0.03905 0.41224 8.49673
93 2X1L ADN 0.01678 0.41693 8.57143
94 5FJJ MAN 0.01144 0.41504 8.57143
95 1VBO MAN MAN MAN 0.03829 0.40169 8.72483
96 1J2J GTP 0.01031 0.40038 8.88889
97 5L8L ADP 0.02482 0.40824 9.14286
98 2CJW GDP 0.0324 0.4023 9.14286
99 1T9D P22 0.008034 0.44249 9.71429
100 2RCN GDP 0.01735 0.4162 9.71429
101 1H3F TYE 0.04063 0.40327 9.71429
102 1S9D GDP 0.02782 0.40212 9.71429
103 3GJ8 GDP 0.01824 0.41129 9.78261
104 3TW1 AHN 0.03263 0.41178 10.8571
105 1M2O GNP 0.007327 0.40113 10.8571
106 4B47 GDP 0.04129 0.40046 10.8571
107 1T5C ADP 0.01476 0.43751 11.4286
108 4RL4 PPV 0.04802 0.41069 11.4286
109 4TR1 GSH 0.03074 0.41286 11.9565
110 3M2W L8I 0.009956 0.42438 12
111 1TVP CBI 0.0176 0.40033 12
112 2VOH CIT 0.02803 0.41591 12.1019
113 4HA9 NDP 0.00000004825 0.53375 12.5714
114 4WBD CIT 0.01824 0.43514 14.2857
115 2OG2 MLI 0.01693 0.41174 14.2857
116 3B9Q MLI 0.0459 0.40133 16
117 3A75 GLU 0.04377 0.40382 17.7143
118 2NUN ADP 0.02562 0.41139 22.8571
119 4EIL NDP 0.000000000009686 0.74064 36.5714
120 4EIL FOL 0.002498 0.4496 36.5714
121 3NRR NAP 0.000000000004974 0.62042 48
122 3NRR D16 0.000000000008721 0.58631 48
Pocket No.: 2; Query (leader) PDB : 4M7V; Ligand: RAR; Similar sites found: 114
This union binding pocket(no: 2) in the query (biounit: 4m7v.bio1) has 44 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1KUJ MMA 0.01404 0.41683 None
2 1SBR VIB 0.0422 0.41511 None
3 5MX4 HPA 0.04565 0.41088 None
4 3GJ4 GDP 0.02499 0.4162 1.14286
5 3GJ7 GDP 0.0257 0.41557 1.14286
6 3GJ5 GDP 0.03625 0.4078 1.14286
7 1GOJ ADP 0.01427 0.45041 1.71429
8 2OBM ADP 0.01733 0.44299 1.71429
9 3U6B GDP 0.03419 0.41629 1.71429
10 2BVN GNP 0.02119 0.41311 1.71429
11 4G5G GDP 0.04286 0.40735 1.71429
12 1XMV ADP 0.04618 0.40229 1.71429
13 1FWV SGA MAG FUC 0.03307 0.4174 2.23881
14 4MYD 164 0.03273 0.41732 2.28571
15 2WIC GNP 0.03858 0.40638 2.28571
16 3W5J GDP 0.003121 0.47863 2.85714
17 5TME UDP 0.01446 0.43242 2.85714
18 2D2F ADP 0.03701 0.42359 2.85714
19 4M9Q GNP 0.008945 0.41853 2.85714
20 4UCC ZKW 0.02074 0.41607 2.85714
21 2DPY ADP 0.04349 0.41437 2.85714
22 1SKQ GDP 0.03589 0.40802 2.85714
23 1Z0K GTP 0.01739 0.40265 2.90698
24 5TPC GAL SIA NGA GAL SIA 0.02011 0.41896 3.42857
25 3Q3H UDP 0.03779 0.41779 3.42857
26 1YZG GDP 0.02472 0.41645 3.42857
27 2QV7 ADP 0.0212 0.41309 3.42857
28 1XP8 AGS 0.04106 0.41194 3.42857
29 2A5F GTP 0.01014 0.41041 3.42857
30 2WQN ADP 0.04286 0.40399 3.42857
31 1O3Y GTP 0.01581 0.40451 3.61446
32 3R51 MMA 0.03697 0.40665 3.75
33 2FKA BEF 0.0173 0.41789 3.87597
34 2J0B UDP 0.002387 0.49469 4
35 3WCZ CIT 0.006715 0.46128 4
36 1MVN FMN 0.004679 0.42227 4
37 2HHP FLC 0.03472 0.42117 4
38 3BJE URA 0.03369 0.41786 4
39 3CH5 GDP 0.02552 0.41573 4
40 4C2W ANP 0.03057 0.41518 4
41 4ONQ SFG 0.01671 0.41189 4
42 2UYQ SAM 0.04034 0.41095 4
43 1YXM ADE 0.03955 0.40639 4
44 4FCW ADP 0.04474 0.40635 4
45 4BHN BH9 0.0191 0.40623 4
46 4OUC 5ID 0.03657 0.40436 4
47 4IA6 EIC 0.006886 0.46346 4.57143
48 3B6C SDN 0.01376 0.44222 4.57143
49 2VVG ADP 0.02007 0.43961 4.57143
50 1J78 OLA 0.01023 0.43798 4.57143
51 1W6F ISZ 0.02095 0.42634 4.57143
52 4IF4 BEF 0.04661 0.42248 4.57143
53 2P3V SRT 0.04021 0.42129 4.57143
54 2IYF UDP 0.02902 0.42016 4.57143
55 4IDT T28 0.01968 0.41469 4.57143
56 1WRA PC 0.04082 0.4144 4.57143
57 2HF9 GSP 0.01791 0.41351 4.57143
58 4ZI2 GNP 0.02129 0.4013 4.57143
59 3NOJ PYR 0.03277 0.42459 5.14286
60 1WDI CIT 0.03433 0.42208 5.14286
61 3AB4 LYS 0.02775 0.42123 5.14286
62 4YMU ARG 0.03608 0.42094 5.14286
63 3TA2 AKG 0.02194 0.40923 5.14286
64 3QDW A2G 0.006928 0.47136 5.59441
65 3QDV A2G 0.007574 0.46741 5.59441
66 2YVK MRU 0.0227 0.40851 5.71429
67 2XTZ GSP 0.01222 0.40426 5.71429
68 2A5J GDP 0.03824 0.40337 5.71429
69 2B6N ALA PRO THR 0.02625 0.40041 5.71429
70 1Z0A GDP 0.04665 0.40537 5.74713
71 5E5U MLI 0.005682 0.47572 6.28571
72 3CV2 COA 0.04048 0.41879 6.28571
73 2BO4 FLC 0.02362 0.43449 6.85714
74 2IYA UDP 0.01119 0.42342 6.85714
75 2ZR9 DTP 0.04688 0.40526 6.85714
76 1WDT GTP 0.02734 0.40169 6.85714
77 2AWN ADP 0.01246 0.44319 7.42857
78 3T12 GDP ALF 0.006255 0.42561 7.42857
79 4J0Q GDP 0.02592 0.42284 7.42857
80 3FIU AMP 0.04764 0.40488 7.42857
81 3KO0 TFP 0.02418 0.42792 7.92079
82 3Q72 GNP 0.04962 0.40742 8.43373
83 5FJJ MAN 0.01701 0.41504 8.57143
84 1SJW NGV 0.02725 0.40768 9.02778
85 5L8L ADP 0.04527 0.40607 9.14286
86 2CJW GDP 0.04905 0.4042 9.14286
87 1P31 EPU 0.02754 0.40153 9.14286
88 1T9D P22 0.01361 0.44249 9.71429
89 2RCN GDP 0.02685 0.41818 9.71429
90 1S9D GDP 0.04306 0.40389 9.71429
91 3BD9 A3P 0.04887 0.401 9.71429
92 3GJ8 GDP 0.02352 0.41758 9.78261
93 2D7I UDP 0.01601 0.42623 10.2857
94 1LK7 DER 0.04282 0.40402 10.2857
95 3TW1 AHN 0.04887 0.41314 10.8571
96 1M2O GNP 0.008978 0.41005 10.8571
97 4TR1 GSH 0.04885 0.41286 11.9565
98 3M2W L8I 0.01503 0.42764 12
99 3CV3 UDP 0.0302 0.40246 12
100 2VOH CIT 0.04183 0.41591 12.1019
101 4HA9 NDP 0.0000001257 0.45336 12.5714
102 2ACV UDP 0.01924 0.41854 12.5714
103 2FFU UDP 0.0183 0.41306 12.5714
104 2PZE ATP 0.04735 0.41361 13.7143
105 4WBD CIT 0.02781 0.43559 14.2857
106 2OG2 MLI 0.03353 0.41426 14.2857
107 1U5R ATP 0.02829 0.40687 14.2857
108 3HBF UDP 0.01253 0.41476 14.8571
109 1RYD GLC 0.04379 0.41328 15.4286
110 2NUN ADP 0.03829 0.41359 22.8571
111 4EIL NDP 0.00000000002923 0.75002 36.5714
112 4EIL FOL 0.00000001503 0.72506 36.5714
113 3NRR NAP 0.00000000000003653 0.75503 48
114 3NRR D16 0.0000000000000423 0.72032 48
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