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 1256 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 1068 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 922 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: 262
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 A2D 0.594595 0.853333
12 ABM 0.594595 0.853333
13 ADP 0.592105 0.878378
14 2AM 0.591549 0.902778
15 AN2 0.584416 0.866667
16 D5M 0.581081 0.890411
17 DA 0.581081 0.890411
18 AMP MG 0.581081 0.828947
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 ADP BEF 0.56962 0.797468
27 BEF ADP 0.56962 0.797468
28 ATP 0.56962 0.878378
29 SRA 0.567568 0.855263
30 OVE 0.567568 0.866667
31 AQP 0.5625 0.878378
32 APC 0.5625 0.868421
33 5FA 0.5625 0.878378
34 ACQ 0.560976 0.855263
35 XYA 0.560606 0.780822
36 RAB 0.560606 0.780822
37 ADN 0.560606 0.780822
38 AU1 0.556962 0.855263
39 ADX 0.556962 0.771084
40 M33 0.556962 0.842105
41 ADP MG 0.556962 0.818182
42 CA0 0.556962 0.831169
43 ATR 0.555556 0.876712
44 PPS 0.554217 0.792683
45 50T 0.55 0.866667
46 ACP 0.55 0.855263
47 APR 0.54321 0.853333
48 PRX 0.54321 0.831169
49 AR6 0.54321 0.853333
50 TAT 0.542169 0.844156
51 25A 0.54023 0.878378
52 SAP 0.536585 0.833333
53 ADV 0.536585 0.844156
54 ADP PO3 0.536585 0.851351
55 AGS 0.536585 0.833333
56 RBY 0.536585 0.844156
57 AD9 0.536585 0.855263
58 5AL 0.535714 0.842105
59 ATP MG 0.53012 0.818182
60 AV2 0.529412 0.828947
61 SON 0.525 0.868421
62 ANP 0.52381 0.855263
63 SRP 0.523256 0.844156
64 5N5 0.521739 0.756757
65 A2R 0.517241 0.866667
66 5CD 0.514286 0.743243
67 A4D 0.514286 0.756757
68 DAT 0.512195 0.866667
69 ATF 0.511628 0.844156
70 A22 0.511364 0.866667
71 DTA 0.506849 0.75
72 101 0.506494 0.916667
73 GAP 0.505882 0.831169
74 3AT 0.505882 0.878378
75 8QN 0.505618 0.842105
76 TM1 0.505376 0.741176
77 A1R 0.5 0.846154
78 MTA 0.5 0.714286
79 ADQ 0.5 0.855263
80 AMO 0.5 0.820513
81 A3G 0.5 0.74026
82 PTJ 0.494624 0.8125
83 AHX 0.494505 0.8125
84 MAP 0.494382 0.833333
85 GGZ 0.494382 0.746988
86 ALF ADP 0.494253 0.7875
87 ADP ALF 0.494253 0.7875
88 2VA 0.493976 0.74026
89 5X8 0.493976 0.705128
90 QQY 0.493506 0.802632
91 ACK 0.493506 0.847222
92 EP4 0.493151 0.696203
93 3AD 0.492958 0.791667
94 3D1 0.492958 0.783784
95 3L1 0.492958 0.783784
96 ANZ 0.489796 0.7875
97 NA7 0.48913 0.868421
98 5SV 0.488889 0.8125
99 OOB 0.488889 0.842105
100 ADP VO4 0.488636 0.842105
101 ANP MG 0.488636 0.810127
102 VO4 ADP 0.488636 0.842105
103 DTP 0.488372 0.866667
104 A3S 0.487805 0.75
105 3DH 0.486842 0.714286
106 M2T 0.486486 0.679012
107 5AD 0.485294 0.684932
108 LAD 0.483871 0.825
109 4AD 0.483516 0.810127
110 PAJ 0.483516 0.802469
111 AOC 0.481013 0.76
112 QQX 0.480519 0.792208
113 ME8 0.478723 0.761905
114 NB8 0.478723 0.790123
115 TXA 0.478723 0.820513
116 FYA 0.478723 0.842105
117 00A 0.478261 0.8
118 DLL 0.478261 0.842105
119 DAL AMP 0.477778 0.818182
120 SO8 0.476744 0.730769
121 VRT 0.476744 0.7125
122 A3T 0.47619 0.76
123 5AS 0.47561 0.727273
124 AS 0.475 0.844156
125 ZAS 0.474359 0.708861
126 25L 0.473684 0.866667
127 A A A 0.473118 0.842105
128 ADP BMA 0.473118 0.831169
129 OAD 0.473118 0.831169
130 3UK 0.473118 0.831169
131 PO4 PO4 A A A A PO4 0.473118 0.837838
132 6RE 0.468354 0.725
133 A A 0.468085 0.878378
134 WAQ 0.468085 0.822785
135 PR8 0.468085 0.814815
136 ATP A A A 0.463918 0.84
137 YAP 0.463918 0.810127
138 FA5 0.463918 0.820513
139 BIS 0.463158 0.822785
140 3OD 0.463158 0.831169
141 1ZZ 0.463158 0.783133
142 DSH 0.4625 0.7125
143 XAH 0.459184 0.804878
144 Y3J 0.458333 0.666667
145 CC5 0.457143 0.753425
146 J7C 0.45679 0.734177
147 103 0.455696 0.824324
148 DDS 0.454545 0.864865
149 9SN 0.453608 0.790123
150 S4M 0.451219 0.655172
151 8BR 0.451219 0.844156
152 G3A 0.45 0.8125
153 JB6 0.447917 0.8
154 48N 0.446602 0.790123
155 MAO 0.445783 0.72619
156 TSB 0.445652 0.724138
157 G5P 0.445545 0.8125
158 7MD 0.445545 0.783133
159 NEC 0.444444 0.688312
160 A5A 0.444444 0.732558
161 APU 0.443396 0.857143
162 MYR AMP 0.443299 0.761905
163 G5A 0.443182 0.727273
164 SAH 0.443182 0.708861
165 SFG 0.44186 0.714286
166 38Y 0.440367 0.77381
167 4UV 0.44 0.810127
168 SSA 0.43956 0.727273
169 IMO 0.439024 0.837838
170 A3N 0.439024 0.727273
171 LAQ 0.436893 0.783133
172 AHZ 0.436893 0.741176
173 12D 0.436893 0.732558
174 A7D 0.435294 0.763158
175 VMS 0.434783 0.715909
176 54H 0.434783 0.715909
177 GJV 0.433735 0.716049
178 YLP 0.432692 0.785714
179 WMP 0.432432 0.828947
180 NVA 2AD 0.431818 0.708861
181 SA8 0.431818 0.674699
182 A5D 0.431818 0.75
183 AFH 0.431373 0.802469
184 4UU 0.431373 0.810127
185 AR6 AR6 0.431373 0.828947
186 ZZB 0.431193 0.783133
187 D3Y 0.430108 0.730769
188 5CA 0.430108 0.727273
189 53H 0.430108 0.707865
190 TYR AMP 0.43 0.797468
191 4UW 0.428571 0.780488
192 NAX 0.428571 0.771084
193 128 0.428571 0.724138
194 GTA 0.427184 0.783133
195 TAD 0.427184 0.802469
196 SAI 0.426966 0.7
197 AFX 0.426667 0.64557
198 AMP DBH 0.425743 0.807692
199 TYM 0.424528 0.820513
200 SMM 0.423913 0.655172
201 3NZ 0.42268 0.725
202 SAM 0.422222 0.658824
203 NPW 0.422018 0.783133
204 5F1 0.421053 0.72
205 DSZ 0.421053 0.707865
206 LSS 0.421053 0.692308
207 4TC 0.420561 0.790123
208 YLC 0.420561 0.804878
209 UPA 0.420561 0.822785
210 7MC 0.420561 0.764706
211 YLB 0.420561 0.785714
212 52H 0.419355 0.707865
213 LPA AMP 0.419048 0.761905
214 NZQ 0.418182 0.802469
215 EEM 0.417582 0.658824
216 PUA 0.417391 0.825
217 A U 0.416667 0.810127
218 6V0 0.415094 0.790123
219 TXD 0.415094 0.8
220 DND 0.415094 0.820513
221 NXX 0.415094 0.820513
222 NAI 0.415094 0.8
223 UP5 0.415094 0.810127
224 MHZ 0.413793 0.686047
225 71V 0.411765 0.822785
226 LA8 ALF 3PG 0.411215 0.759036
227 ALF ADP 3PG 0.411215 0.759036
228 TXE 0.411215 0.8
229 OMR 0.411215 0.77381
230 XNP 0.410714 0.792683
231 G A A A 0.410714 0.8125
232 0WD 0.410714 0.8125
233 ARG AMP 0.409524 0.77381
234 139 0.409091 0.814815
235 YLA 0.409091 0.785714
236 NDP 0.409091 0.8125
237 ADJ 0.409091 0.77381
238 S7M 0.408602 0.658824
239 P5A 0.408163 0.714286
240 GSU 0.408163 0.707865
241 KAA 0.408163 0.722222
242 ARJ 0.407895 0.712329
243 AP0 0.407407 0.790123
244 NSS 0.40625 0.707865
245 TXP 0.405405 0.8125
246 NOC 0.405405 0.702703
247 AYB 0.405405 0.776471
248 AAM 0.404762 0.902778
249 A4P 0.40367 0.767442
250 PAX 0.403361 0.795181
251 SP1 0.402439 0.805195
252 RP1 0.402439 0.805195
253 AAT 0.402174 0.695122
254 NVA LMS 0.402062 0.692308
255 YSA 0.401961 0.707865
256 ODP 0.401786 0.802469
257 NJP 0.401786 0.833333
258 APC G U 0.4 0.8
259 AMZ 0.4 0.802632
260 C2R 0.4 0.792208
261 IOT 0.4 0.797619
262 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: 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 P-value (APoc) PS_Score (APoc) Sequence Similarity
Feedback