Receptor
PDB id Resolution Class Description Source Keywords
5TK8 1.64 Å NON-ENZYME: OTHER STRUCTURE OF THE HD-DOMAIN PHOSPHOHYDROLASE OXSA WITH OXETAN MONOPHOSPHATE BOUND BACILLUS MEGATERIUM METALLOPROTEIN METAL BINDING PROTEIN
Ref.: AN HD DOMAIN PHOSPHOHYDROLASE ACTIVE SITE TAILORED OXETANOCIN-A BIOSYNTHESIS. PROC. NATL. ACAD. SCI. V. 113 13750 2016 U.S.A.
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
7D5 A:201;
Valid;
none;
submit data
331.222 C10 H14 N5 O6 P c1nc(...
MG A:202;
Part of Protein;
none;
submit data
24.305 Mg [Mg+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5TK8 1.64 Å NON-ENZYME: OTHER STRUCTURE OF THE HD-DOMAIN PHOSPHOHYDROLASE OXSA WITH OXETAN MONOPHOSPHATE BOUND BACILLUS MEGATERIUM METALLOPROTEIN METAL BINDING PROTEIN
Ref.: AN HD DOMAIN PHOSPHOHYDROLASE ACTIVE SITE TAILORED OXETANOCIN-A BIOSYNTHESIS. PROC. NATL. ACAD. SCI. V. 113 13750 2016 U.S.A.
Members (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1579 families.
1 5TK7 - 7D4 C10 H16 N5 O12 P3 c1nc(c2c(n....
2 5TK8 - 7D5 C10 H14 N5 O6 P c1nc(c2c(n....
3 5TK9 - 7D7 C10 H13 N5 O3 c1nc(c2c(n....
4 5TK6 - 7D3 C10 H15 N5 O9 P2 c1nc(c2c(n....
70% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1312 families.
1 5TK7 - 7D4 C10 H16 N5 O12 P3 c1nc(c2c(n....
2 5TK8 - 7D5 C10 H14 N5 O6 P c1nc(c2c(n....
3 5TK9 - 7D7 C10 H13 N5 O3 c1nc(c2c(n....
4 5TK6 - 7D3 C10 H15 N5 O9 P2 c1nc(c2c(n....
50% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1130 families.
1 5TK7 - 7D4 C10 H16 N5 O12 P3 c1nc(c2c(n....
2 5TK8 - 7D5 C10 H14 N5 O6 P c1nc(c2c(n....
3 5TK9 - 7D7 C10 H13 N5 O3 c1nc(c2c(n....
4 5TK6 - 7D3 C10 H15 N5 O9 P2 c1nc(c2c(n....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 7D5; Similar ligands found: 291
No: Ligand ECFP6 Tc MDL keys Tc
1 7D5 1 1
2 7D3 0.830769 0.971831
3 7D4 0.782609 0.971831
4 7D7 0.7 0.855072
5 AMP 0.691176 0.902778
6 A 0.691176 0.902778
7 A3P 0.666667 0.902778
8 A2P 0.643836 0.888889
9 3AM 0.605634 0.915493
10 2A5 0.602564 0.88
11 45A 0.594595 0.853333
12 A2D 0.594595 0.853333
13 ABM 0.594595 0.853333
14 ADP 0.592105 0.878378
15 2AM 0.591549 0.902778
16 AN2 0.584416 0.866667
17 DA 0.581081 0.890411
18 D5M 0.581081 0.890411
19 V3L 0.580247 0.878378
20 AP2 0.578947 0.868421
21 BA3 0.578947 0.853333
22 A12 0.578947 0.868421
23 PAP 0.575 0.890411
24 B4P 0.571429 0.853333
25 AP5 0.571429 0.853333
26 ATP 0.56962 0.878378
27 HEJ 0.56962 0.878378
28 OVE 0.567568 0.866667
29 SRA 0.567568 0.855263
30 AT4 0.564103 0.844156
31 ADP MG 0.564103 0.851351
32 APC 0.5625 0.868421
33 AQP 0.5625 0.878378
34 5FA 0.5625 0.878378
35 ACQ 0.560976 0.855263
36 RAB 0.560606 0.780822
37 ADN 0.560606 0.780822
38 XYA 0.560606 0.780822
39 CA0 0.556962 0.831169
40 AU1 0.556962 0.855263
41 M33 0.556962 0.842105
42 ADX 0.556962 0.771084
43 ATR 0.555556 0.876712
44 PPS 0.554217 0.792683
45 ACP 0.55 0.855263
46 KG4 0.55 0.831169
47 50T 0.55 0.866667
48 AR6 0.54321 0.853333
49 PRX 0.54321 0.831169
50 APR 0.54321 0.853333
51 T99 0.542169 0.844156
52 TAT 0.542169 0.844156
53 6YZ 0.541176 0.855263
54 25A 0.54023 0.878378
55 ADP PO3 0.536585 0.851351
56 SAP 0.536585 0.833333
57 RBY 0.536585 0.844156
58 AD9 0.536585 0.855263
59 APC MG 0.536585 0.853333
60 ADV 0.536585 0.844156
61 AGS 0.536585 0.833333
62 ATP MG 0.536585 0.851351
63 5AL 0.535714 0.842105
64 J4G 0.533333 0.833333
65 AV2 0.529412 0.828947
66 SON 0.525 0.868421
67 ANP 0.52381 0.855263
68 SRP 0.523256 0.844156
69 5N5 0.521739 0.756757
70 8LE 0.517647 0.810127
71 A2R 0.517241 0.866667
72 HQG 0.517241 0.866667
73 A4D 0.514286 0.756757
74 5CD 0.514286 0.743243
75 LMS 0.513158 0.75
76 DAT 0.512195 0.866667
77 ATF 0.511628 0.844156
78 A22 0.511364 0.866667
79 DTA 0.506849 0.75
80 101 0.506494 0.916667
81 3AT 0.505882 0.878378
82 GAP 0.505882 0.831169
83 8LH 0.505747 0.844156
84 8QN 0.505618 0.842105
85 TM1 0.505376 0.741176
86 AMO 0.5 0.820513
87 ADQ 0.5 0.855263
88 A1R 0.5 0.846154
89 MTA 0.5 0.714286
90 A3G 0.5 0.74026
91 PTJ 0.494624 0.8125
92 AHX 0.494505 0.8125
93 8LQ 0.494382 0.820513
94 MAP 0.494382 0.833333
95 GGZ 0.494382 0.746988
96 ADP ALF 0.494253 0.7875
97 ALF ADP 0.494253 0.7875
98 5X8 0.493976 0.705128
99 2VA 0.493976 0.74026
100 QQY 0.493506 0.802632
101 ACK 0.493506 0.847222
102 EP4 0.493151 0.696203
103 3AD 0.492958 0.791667
104 3L1 0.492958 0.783784
105 3D1 0.492958 0.783784
106 ANZ 0.489796 0.7875
107 NA7 0.48913 0.868421
108 9ZD 0.488889 0.822785
109 5SV 0.488889 0.8125
110 OZV 0.488889 0.853333
111 9ZA 0.488889 0.822785
112 OOB 0.488889 0.842105
113 VO4 ADP 0.488636 0.842105
114 ADP VO4 0.488636 0.842105
115 DTP 0.488372 0.866667
116 A3S 0.487805 0.75
117 3DH 0.486842 0.714286
118 M2T 0.486486 0.679012
119 5AD 0.485294 0.684932
120 B5V 0.483871 0.820513
121 LAD 0.483871 0.825
122 4AD 0.483516 0.810127
123 A3R 0.483516 0.846154
124 PAJ 0.483516 0.802469
125 AOC 0.481013 0.76
126 QQX 0.480519 0.792208
127 TXA 0.478723 0.820513
128 NB8 0.478723 0.790123
129 FYA 0.478723 0.842105
130 ME8 0.478723 0.761905
131 DLL 0.478261 0.842105
132 00A 0.478261 0.8
133 DAL AMP 0.477778 0.818182
134 SO8 0.476744 0.730769
135 VRT 0.476744 0.7125
136 A3T 0.47619 0.76
137 5AS 0.47561 0.727273
138 AS 0.475 0.844156
139 ZAS 0.474359 0.708861
140 LQJ 0.474227 0.878378
141 25L 0.473684 0.866667
142 ADP BMA 0.473118 0.831169
143 9X8 0.473118 0.810127
144 A A A 0.473118 0.842105
145 PO4 PO4 A A A A PO4 0.473118 0.837838
146 OAD 0.473118 0.831169
147 3UK 0.473118 0.831169
148 6RE 0.468354 0.725
149 PR8 0.468085 0.814815
150 A A 0.468085 0.878378
151 WAQ 0.468085 0.822785
152 NVA 2AD 0.465116 0.703704
153 ATP A 0.463918 0.84
154 YAP 0.463918 0.810127
155 FA5 0.463918 0.820513
156 ATP A A A 0.463918 0.84
157 BIS 0.463158 0.822785
158 1ZZ 0.463158 0.783133
159 3OD 0.463158 0.831169
160 DSH 0.4625 0.7125
161 XAH 0.459184 0.804878
162 Y3J 0.458333 0.666667
163 CC5 0.457143 0.753425
164 J7C 0.45679 0.734177
165 103 0.455696 0.824324
166 DDS 0.454545 0.864865
167 9SN 0.453608 0.790123
168 8BR 0.451219 0.844156
169 S4M 0.451219 0.655172
170 G3A 0.45 0.8125
171 B5Y 0.44898 0.810127
172 B5M 0.44898 0.810127
173 JB6 0.447917 0.8
174 48N 0.446602 0.790123
175 MAO 0.445783 0.72619
176 TSB 0.445652 0.724138
177 G5P 0.445545 0.8125
178 7MD 0.445545 0.783133
179 A5A 0.444444 0.732558
180 NEC 0.444444 0.688312
181 APU 0.443396 0.857143
182 MYR AMP 0.443299 0.761905
183 SAH 0.443182 0.708861
184 G5A 0.443182 0.727273
185 SFG 0.44186 0.714286
186 H1Q 0.44186 0.84
187 38Y 0.440367 0.77381
188 4UV 0.44 0.810127
189 SSA 0.43956 0.727273
190 IMO 0.439024 0.837838
191 A3N 0.439024 0.727273
192 12D 0.436893 0.732558
193 LAQ 0.436893 0.783133
194 AHZ 0.436893 0.741176
195 A7D 0.435294 0.763158
196 VMS 0.434783 0.715909
197 54H 0.434783 0.715909
198 GJV 0.433735 0.716049
199 6MZ 0.433735 0.864865
200 YLP 0.432692 0.785714
201 WMP 0.432432 0.828947
202 A5D 0.431818 0.75
203 SA8 0.431818 0.674699
204 AFH 0.431373 0.802469
205 ARG AMP 0.431373 0.77381
206 AR6 AR6 0.431373 0.828947
207 4UU 0.431373 0.810127
208 GA7 0.431373 0.844156
209 ZZB 0.431193 0.783133
210 D3Y 0.430108 0.730769
211 5CA 0.430108 0.727273
212 53H 0.430108 0.707865
213 4UW 0.428571 0.780488
214 NAX 0.428571 0.771084
215 128 0.428571 0.724138
216 GTA 0.427184 0.783133
217 TAD 0.427184 0.802469
218 DQV 0.427184 0.842105
219 SAI 0.426966 0.7
220 N5O 0.426829 0.705128
221 AFX 0.426667 0.64557
222 TYR AMP 0.425743 0.7875
223 AMP DBH 0.425743 0.807692
224 TYM 0.424528 0.820513
225 SMM 0.423913 0.655172
226 3NZ 0.42268 0.725
227 SAM 0.422222 0.658824
228 NPW 0.422018 0.783133
229 5F1 0.421053 0.72
230 LSS 0.421053 0.692308
231 DSZ 0.421053 0.707865
232 7MC 0.420561 0.764706
233 YLC 0.420561 0.804878
234 UPA 0.420561 0.822785
235 4TC 0.420561 0.790123
236 YLB 0.420561 0.785714
237 52H 0.419355 0.707865
238 LPA AMP 0.419048 0.761905
239 NZQ 0.418182 0.802469
240 EEM 0.417582 0.658824
241 PUA 0.417391 0.825
242 N5A 0.416667 0.679487
243 A U 0.416667 0.810127
244 NXX 0.415094 0.820513
245 UP5 0.415094 0.810127
246 6V0 0.415094 0.790123
247 NAI 0.415094 0.8
248 DND 0.415094 0.820513
249 TXD 0.415094 0.8
250 8X1 0.414894 0.741573
251 9BG 0.414414 0.835443
252 MHZ 0.413793 0.686047
253 71V 0.411765 0.822785
254 TXE 0.411215 0.8
255 OMR 0.411215 0.77381
256 G A A A 0.410714 0.8125
257 0WD 0.410714 0.8125
258 XNP 0.410714 0.792683
259 NDP 0.409091 0.8125
260 139 0.409091 0.814815
261 ADJ 0.409091 0.77381
262 YLA 0.409091 0.785714
263 S7M 0.408602 0.658824
264 P5A 0.408163 0.714286
265 GSU 0.408163 0.707865
266 KAA 0.408163 0.722222
267 ARJ 0.407895 0.712329
268 AP0 0.407407 0.790123
269 NSS 0.40625 0.707865
270 AYB 0.405405 0.776471
271 TXP 0.405405 0.8125
272 NOC 0.405405 0.702703
273 AAM 0.404762 0.902778
274 9K8 0.40404 0.648936
275 A4P 0.40367 0.767442
276 80F 0.403509 0.744186
277 PAX 0.403361 0.795181
278 SP1 0.402439 0.805195
279 RP1 0.402439 0.805195
280 AAT 0.402174 0.695122
281 NVA LMS 0.402062 0.684783
282 YSA 0.401961 0.707865
283 NJP 0.401786 0.833333
284 ODP 0.401786 0.802469
285 F2R 0.401786 0.785714
286 IOT 0.4 0.797619
287 A C A C 0.4 0.790123
288 APC G U 0.4 0.8
289 AMZ 0.4 0.802632
290 C2R 0.4 0.792208
291 ZDA 0.4 0.802632
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5TK8; Ligand: 7D5; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 5tk8.bio1) has 18 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 5TK8; Ligand: 7D5; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 5tk8.bio1) has 18 residues
No: Leader PDB Ligand Sequence Similarity
APoc FAQ
Feedback