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Receptor
PDB id Resolution Class Description Source Keywords
5O58 1.55 Å EC: 7.-.-.- STRUCTURE OF THE INACTIVE T.MARITIMA PDE (TM1595) D80N D154N WITH SUBSTRATE 5'-PAPG THERMOTOGA MARITIMA (STRAIN ATCC 43589DSM 3109 / JCM 10099) PHOSPHODIESTERASE HYDROLASE
Ref.: STRUCTURAL AND BIOPHYSICAL ANALYSIS OF THE SOLUBLE DHH/DHHA1-TYPE PHOSPHODIESTERASE TM1595 FROM THERMO MARITIMA. STRUCTURE V. 25 1887 2017
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
EDO A:406;
A:410;
A:418;
A:404;
A:408;
A:417;
A:402;
A:415;
A:405;
A:416;
A:414;
A:403;
A:413;
A:411;
A:409;
A:401;
A:407;
A:412;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
62.068 C2 H6 O2 C(CO)...
IPA A:421;
A:422;
A:423;
A:420;
A:419;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
submit data
60.095 C3 H8 O CC(C)...
A G B:1;
Valid;
none;
Kd = 76 nM
689.408 n/a P(=O)...
CL A:425;
A:424;
Invalid;
Invalid;
none;
none;
submit data
35.453 Cl [Cl-]
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5O58 1.55 Å EC: 7.-.-.- STRUCTURE OF THE INACTIVE T.MARITIMA PDE (TM1595) D80N D154N WITH SUBSTRATE 5'-PAPG THERMOTOGA MARITIMA (STRAIN ATCC 43589DSM 3109 / JCM 10099) PHOSPHODIESTERASE HYDROLASE
Ref.: STRUCTURAL AND BIOPHYSICAL ANALYSIS OF THE SOLUBLE DHH/DHHA1-TYPE PHOSPHODIESTERASE TM1595 FROM THERMO MARITIMA. STRUCTURE V. 25 1887 2017
Members (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 293 families.
1 5O58 Kd = 76 nM A G n/a n/a
2 5O1U - AMP C10 H14 N5 O7 P c1nc(c2c(n....
3 5O70 - AMP C10 H14 N5 O7 P c1nc(c2c(n....
4 5O4Z Kd = 584 nM A A n/a n/a
5 5O7F - 5GP C10 H14 N5 O8 P c1nc2c(n1[....
70% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 250 families.
1 5O58 Kd = 76 nM A G n/a n/a
2 5O1U - AMP C10 H14 N5 O7 P c1nc(c2c(n....
3 5O70 - AMP C10 H14 N5 O7 P c1nc(c2c(n....
4 5O4Z Kd = 584 nM A A n/a n/a
5 5O7F - 5GP C10 H14 N5 O8 P c1nc2c(n1[....
50% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 204 families.
1 5O58 Kd = 76 nM A G n/a n/a
2 5O1U - AMP C10 H14 N5 O7 P c1nc(c2c(n....
3 5O70 - AMP C10 H14 N5 O7 P c1nc(c2c(n....
4 5O4Z Kd = 584 nM A A n/a n/a
5 5O7F - 5GP C10 H14 N5 O8 P c1nc2c(n1[....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: A G ; Similar ligands found: 234
No: Ligand ECFP6 Tc MDL keys Tc
1 A G 1 1
2 U A G G 0.990291 1
3 G A A A 0.906542 0.986842
4 APC G U 0.769231 0.948052
5 A G U 0.715385 0.949367
6 G G 0.711712 0.986842
7 G3A 0.690265 0.961039
8 A G U U 0.688889 0.949367
9 G5P 0.684211 0.961039
10 A A 0.657658 0.907895
11 ATP A A A 0.634783 0.92
12 ALF 5GP 0.609091 0.901235
13 A A A 0.605263 0.871795
14 G G G RPC 0.598425 0.935897
15 A G C C 0.590909 0.948718
16 G 0.579439 0.947368
17 5GP 0.579439 0.947368
18 GDP AF3 0.577586 0.901235
19 G C 0.573643 0.936709
20 U A C C 0.568182 0.923077
21 ALF GDP 0.564103 0.901235
22 GDP ALF 0.564103 0.901235
23 G U 0.55814 0.936709
24 U A 0.556391 0.898734
25 GP2 0.553571 0.9
26 GDP 0.553571 0.935065
27 GCP G 0.55 0.934211
28 GNH 0.548673 0.923077
29 G G G C 0.548148 0.949367
30 GP3 0.544643 0.961039
31 GSP 0.543103 0.888889
32 G3D 0.543103 0.922078
33 A U 0.542636 0.886076
34 U A A U 0.539568 0.898734
35 GCP 0.534483 0.911392
36 G4P 0.533898 0.922078
37 A C A C 0.533333 0.911392
38 G2P 0.529915 0.9
39 GPG 0.528926 0.948718
40 G C C C 0.528571 0.936709
41 GAP 0.526316 0.884615
42 GTP 0.525862 0.935065
43 GMV 0.525862 0.911392
44 GDD 0.524194 0.924051
45 GDC 0.524194 0.924051
46 GKE 0.524194 0.924051
47 GDP 7MG 0.52381 0.974026
48 G1R 0.521368 0.923077
49 3GP 0.518182 0.909091
50 9GM 0.516949 0.911392
51 GNP 0.516949 0.911392
52 0O2 0.516393 0.922078
53 A U C C 0.510345 0.911392
54 ADP PO3 0.508772 0.906667
55 GAV 0.508333 0.9
56 G2R 0.508197 0.9
57 GMP 0.504762 0.844156
58 G1R G1R 0.503546 0.961538
59 ADP VO4 0.5 0.871795
60 VO4 ADP 0.5 0.871795
61 A3P 0.495495 0.881579
62 6CK 0.492188 0.901235
63 YGP 0.492063 0.890244
64 ALF ADP 0.491525 0.839506
65 ADP ALF 0.491525 0.839506
66 AMP 0.490741 0.881579
67 A 0.490741 0.881579
68 Y9Z 0.488189 0.847059
69 ADP BMA 0.487805 0.884615
70 CG2 0.485294 0.901235
71 GKD 0.484615 0.924051
72 GTA 0.484615 0.949367
73 1YD 0.484375 0.934211
74 4BW 0.484375 0.934211
75 GFB 0.484375 0.924051
76 GDR 0.484375 0.924051
77 PAP 0.482759 0.87013
78 GDX 0.480916 0.935897
79 DC DG DA DC 0.480263 0.890244
80 DAL AMP 0.479339 0.896104
81 JBT 0.478022 0.770833
82 ADP 0.477876 0.883117
83 A2D 0.477477 0.883117
84 ABM 0.477477 0.835443
85 MYR AMP 0.47619 0.811765
86 AN2 0.473684 0.871795
87 AT4 0.473684 0.85
88 JB2 0.473282 0.924051
89 GTG 0.472868 0.949367
90 SRA 0.472727 0.8375
91 U2G 0.470588 0.901235
92 SAP 0.470085 0.839506
93 AGS 0.470085 0.839506
94 GPD 0.469697 0.890244
95 CA0 0.469565 0.860759
96 BA3 0.469027 0.883117
97 AP2 0.469027 0.85
98 A12 0.469027 0.85
99 ZGP 0.467153 0.880952
100 B4P 0.464912 0.883117
101 AP5 0.464912 0.883117
102 JB3 0.463235 0.9125
103 ANP 0.462185 0.860759
104 NGD 0.459854 0.974026
105 FEG 0.459854 0.891566
106 PGD O 0.458904 0.840909
107 PPS 0.458333 0.77907
108 4TA 0.457143 0.823529
109 ADX 0.456897 0.77907
110 M33 0.456897 0.848101
111 AU1 0.456897 0.860759
112 AR6 AR6 0.454545 0.907895
113 3AM 0.454545 0.844156
114 50T 0.452991 0.848101
115 HEJ 0.452991 0.883117
116 ACP 0.452991 0.860759
117 ATP 0.452991 0.883117
118 PO4 PO4 A A A A PO4 0.452381 0.893333
119 CAG 0.450704 0.892857
120 TYR AMP 0.450382 0.886076
121 AMP DBH 0.450382 0.884615
122 ACQ 0.45 0.860759
123 2MD 0.45 0.858824
124 5FA 0.449153 0.883117
125 AQP 0.449153 0.883117
126 PRX 0.449153 0.814815
127 APR 0.449153 0.858974
128 APC 0.449153 0.85
129 AR6 0.449153 0.858974
130 DT DA DC DG 0.449102 0.870588
131 WAQ 0.448819 0.829268
132 4AD 0.448 0.8625
133 ADQ 0.448 0.860759
134 1YC 0.44697 0.907895
135 AMP NAD 0.446809 0.921053
136 DG DA DC DG 0.446541 0.891566
137 DC DG DT DA 0.446429 0.870588
138 5AL 0.446281 0.871795
139 B5Y 0.446154 0.886076
140 AD9 0.445378 0.860759
141 ADV 0.445378 0.82716
142 RBY 0.445378 0.82716
143 1ZZ 0.445312 0.790698
144 UPA 0.445255 0.851852
145 LPA AMP 0.444444 0.811765
146 DLL 0.444444 0.896104
147 ARG AMP 0.443609 0.890244
148 A22 0.443548 0.896104
149 MAP 0.443548 0.839506
150 ATF 0.442623 0.85
151 4UR 0.442029 0.934211
152 A4P 0.442029 0.858824
153 4UW 0.441176 0.831325
154 25A 0.44 0.907895
155 OOB 0.44 0.896104
156 2GP 0.439655 0.897436
157 4UV 0.439394 0.8625
158 PAX 0.439189 0.823529
159 SRP 0.439024 0.85
160 6YZ 0.439024 0.860759
161 9SN 0.438462 0.864198
162 T99 0.438017 0.85
163 TAT 0.438017 0.85
164 AF3 ADP 3PG 0.437956 0.831325
165 AHZ 0.437037 0.833333
166 NAD 0.43662 0.921053
167 A1R 0.436508 0.807229
168 AMO 0.436508 0.85
169 PAJ 0.436508 0.809524
170 SON 0.435897 0.873418
171 3OD 0.434109 0.860759
172 00A 0.433071 0.851852
173 DA DC DG DA 0.432927 0.879518
174 4UU 0.432836 0.8625
175 TPG 0.432432 0.811111
176 DBG 0.432432 0.936709
177 FE9 0.431507 0.787234
178 A3D 0.430556 0.909091
179 MGD 0.430556 0.858824
180 9X8 0.429688 0.817073
181 OAD 0.429688 0.860759
182 3UK 0.429688 0.909091
183 Z5A 0.42953 0.816092
184 9ZD 0.428571 0.851852
185 8QN 0.428571 0.871795
186 9ZA 0.428571 0.851852
187 5SV 0.428571 0.776471
188 PR8 0.426357 0.8
189 LAD 0.426357 0.809524
190 B5V 0.426357 0.897436
191 139 0.425532 0.821429
192 A3R 0.425197 0.807229
193 LMS 0.424779 0.758621
194 4TC 0.42446 0.841463
195 FA5 0.424242 0.873418
196 ME8 0.423077 0.790698
197 FYA 0.423077 0.848101
198 NB8 0.423077 0.819277
199 DG DG 0.423077 0.925
200 PUA 0.421769 0.831325
201 APU 0.421429 0.8625
202 UP5 0.42029 0.8625
203 NXX 0.42029 0.897436
204 DND 0.42029 0.897436
205 25L 0.419847 0.896104
206 MD1 0.418919 0.858824
207 BGO 0.41844 0.9125
208 AOC 0.417391 0.769231
209 LAQ 0.416058 0.790698
210 G U34 0.415493 0.925
211 T5A 0.415493 0.793103
212 YAP 0.413534 0.8625
213 B5M 0.413534 0.886076
214 YLP 0.413043 0.772727
215 TXA 0.412214 0.85
216 BIS 0.412214 0.829268
217 PTJ 0.412214 0.841463
218 JB6 0.412214 0.829268
219 AHX 0.410853 0.819277
220 DC DG 0.409722 0.879518
221 PGD 0.409396 0.890244
222 NAE 0.409396 0.910256
223 IOT 0.408451 0.847059
224 TYM 0.407143 0.873418
225 XYA 0.40566 0.766234
226 ADN 0.40566 0.766234
227 RAB 0.40566 0.766234
228 G4M 0.405063 0.870588
229 7C5 0.404412 0.907895
230 YLC 0.404255 0.790698
231 ZID 0.403974 0.934211
232 5AS 0.403361 0.717391
233 P1G 0.401639 0.8375
234 GGM 0.4 0.890244
Similar Binding Sites (Proteins are less than 50% similar to leader) APoc FAQ
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