Receptor
PDB id Resolution Class Description Source Keywords
5TK7 1.9 Å NON-ENZYME: OTHER STRUCTURE OF THE HD-DOMAIN PHOSPHOHYDROLASE OXSA WITH OXETAN TRIPHOSPHATE BOUND BACILLUS MEGATERIUM PHOSPHOHYDROLASE 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
7D4 A:203;
Valid;
none;
submit data
491.182 C10 H16 N5 O12 P3 c1nc(...
MG A:202;
A:201;
Part of Protein;
Part of Protein;
none;
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: 7D4; Similar ligands found: 267
No: Ligand ECFP6 Tc MDL keys Tc
1 7D4 1 1
2 7D3 0.884058 1
3 7D5 0.782609 0.971831
4 HEJ 0.730769 0.905405
5 ATP 0.730769 0.905405
6 AQP 0.721519 0.905405
7 5FA 0.721519 0.905405
8 AP5 0.670886 0.88
9 B4P 0.670886 0.88
10 2A5 0.658537 0.906667
11 BA3 0.658228 0.88
12 3AT 0.654762 0.905405
13 ADP 0.65 0.905405
14 DTP 0.635294 0.893333
15 A2D 0.632911 0.88
16 6YZ 0.632184 0.881579
17 PAP 0.611765 0.917808
18 ATR 0.611765 0.90411
19 AGS 0.611765 0.858974
20 SAP 0.611765 0.858974
21 25L 0.606383 0.893333
22 AN2 0.60241 0.893333
23 T99 0.597701 0.87013
24 ACQ 0.597701 0.881579
25 TAT 0.597701 0.87013
26 DDS 0.597701 0.891892
27 7D7 0.591549 0.830986
28 AT4 0.583333 0.87013
29 APR 0.581395 0.88
30 AR6 0.581395 0.88
31 M33 0.576471 0.868421
32 A 0.575 0.878378
33 AMP 0.575 0.878378
34 AD9 0.574713 0.881579
35 ACP 0.569767 0.881579
36 AV2 0.566667 0.855263
37 ANP 0.561798 0.881579
38 HQG 0.554348 0.893333
39 A2R 0.554348 0.893333
40 DAT 0.551724 0.893333
41 A22 0.548387 0.893333
42 128 0.548077 0.747126
43 APC 0.545455 0.894737
44 A2P 0.541176 0.890411
45 A3P 0.541176 0.90411
46 CA0 0.54023 0.857143
47 ADX 0.54023 0.795181
48 ADQ 0.536842 0.881579
49 A3R 0.536842 0.871795
50 A1R 0.536842 0.871795
51 ABM 0.535714 0.831169
52 45A 0.535714 0.831169
53 KG4 0.534091 0.857143
54 50T 0.534091 0.868421
55 ATF 0.532609 0.87013
56 ADP MG 0.528736 0.853333
57 PRX 0.52809 0.810127
58 NA7 0.525773 0.894737
59 3AM 0.52439 0.890411
60 G5P 0.524272 0.8375
61 AP2 0.523256 0.894737
62 A12 0.523256 0.894737
63 ITT 0.522727 0.853333
64 APC MG 0.522222 0.855263
65 5AL 0.521739 0.844156
66 PPS 0.521739 0.817073
67 JSQ 0.516484 0.858974
68 HFD 0.516484 0.858974
69 G3A 0.514563 0.8375
70 2AM 0.512195 0.90411
71 SRA 0.511905 0.833333
72 SRP 0.510638 0.846154
73 OAD 0.510204 0.857143
74 9X8 0.510204 0.835443
75 AU1 0.505618 0.881579
76 ADP PO3 0.505495 0.853333
77 ATP MG 0.505495 0.853333
78 8LE 0.505376 0.8125
79 3OD 0.5 0.857143
80 HDV 0.5 0.857143
81 25A 0.494845 0.88
82 OZV 0.494845 0.88
83 8QN 0.494845 0.844156
84 8LH 0.494737 0.846154
85 V3L 0.494624 0.88
86 OVE 0.494118 0.868421
87 UP5 0.490741 0.835443
88 GTA 0.490566 0.807229
89 AMO 0.489796 0.846154
90 4AD 0.489796 0.835443
91 ADV 0.48913 0.87013
92 RBY 0.48913 0.87013
93 BIS 0.485149 0.848101
94 AHX 0.484848 0.8375
95 00A 0.484848 0.802469
96 MAP 0.484536 0.858974
97 8LQ 0.484536 0.822785
98 48N 0.481481 0.814815
99 XYA 0.480519 0.783784
100 ADN 0.480519 0.783784
101 RAB 0.480519 0.783784
102 5SV 0.479592 0.792683
103 OOB 0.479592 0.844156
104 SON 0.477778 0.87013
105 A4P 0.477477 0.790698
106 LAD 0.475248 0.82716
107 B5V 0.475248 0.822785
108 PAJ 0.474747 0.82716
109 ZDA 0.473118 0.828947
110 12D 0.472222 0.755814
111 DA 0.471264 0.866667
112 D5M 0.471264 0.866667
113 TXA 0.470588 0.846154
114 PTJ 0.470588 0.814815
115 NB8 0.470588 0.814815
116 ME8 0.470588 0.764706
117 FYA 0.470588 0.820513
118 DLL 0.47 0.844156
119 GGZ 0.469388 0.771084
120 T5A 0.469027 0.788235
121 ADP ALF 0.46875 0.790123
122 ALF ADP 0.46875 0.790123
123 AFH 0.46729 0.82716
124 3UK 0.465347 0.833333
125 LMS 0.465116 0.752941
126 ADP VO4 0.463918 0.844156
127 VO4 ADP 0.463918 0.844156
128 NAX 0.463636 0.795181
129 GAP 0.463158 0.833333
130 DQV 0.462963 0.868421
131 PR8 0.460784 0.817073
132 WAQ 0.460784 0.825
133 FA5 0.457143 0.822785
134 YAP 0.457143 0.8125
135 1ZZ 0.456311 0.785714
136 NPW 0.45614 0.807229
137 AP0 0.455357 0.814815
138 DAL AMP 0.454545 0.820513
139 LQJ 0.45283 0.88
140 XAH 0.45283 0.807229
141 NZQ 0.452174 0.82716
142 ADP BMA 0.45098 0.857143
143 PO4 PO4 A A A A PO4 0.45098 0.84
144 DND 0.45045 0.846154
145 NXX 0.45045 0.846154
146 TXD 0.45045 0.825
147 NAI 0.45045 0.825
148 6V0 0.45045 0.814815
149 9ZA 0.45 0.825
150 5N5 0.45 0.76
151 9ZD 0.45 0.825
152 HF7 0.44898 0.881579
153 9SN 0.447619 0.792683
154 7DT 0.446809 0.891892
155 J4G 0.446602 0.835443
156 TXE 0.446429 0.825
157 OMR 0.446429 0.797619
158 5CD 0.444444 0.723684
159 0WD 0.444444 0.8375
160 A4D 0.444444 0.76
161 ADJ 0.443478 0.797619
162 139 0.443478 0.839506
163 NDP 0.443478 0.8375
164 ATP A 0.443396 0.842105
165 ATP A A A 0.443396 0.842105
166 B5M 0.443396 0.8125
167 B5Y 0.443396 0.8125
168 101 0.443182 0.891892
169 4TC 0.442478 0.814815
170 NVA 2AD 0.442105 0.707317
171 TXP 0.439655 0.8375
172 CNA 0.439655 0.846154
173 AOC 0.438202 0.74026
174 A3G 0.438202 0.74359
175 SO8 0.4375 0.734177
176 80F 0.436975 0.767442
177 2VA 0.43617 0.74359
178 F2R 0.435897 0.809524
179 NJP 0.435897 0.858974
180 ODP 0.435897 0.82716
181 4UV 0.435185 0.8125
182 5AS 0.434783 0.730337
183 A A 0.432692 0.855263
184 LAQ 0.432432 0.785714
185 AHZ 0.432432 0.744186
186 XNP 0.432203 0.817073
187 QQY 0.431818 0.782051
188 ACK 0.431818 0.824324
189 A3S 0.430108 0.753247
190 RGT 0.429907 0.87013
191 DCA 0.429752 0.793103
192 ETB 0.429752 0.781609
193 EP4 0.428571 0.679012
194 YLP 0.428571 0.788235
195 6AD 0.428571 0.82716
196 GA7 0.427273 0.846154
197 4UU 0.427273 0.8125
198 7MD 0.427273 0.807229
199 3AD 0.426829 0.77027
200 3D1 0.426829 0.786667
201 3L1 0.426829 0.786667
202 PUA 0.42623 0.85
203 APU 0.426087 0.858974
204 4UW 0.424779 0.783133
205 TM1 0.424528 0.744186
206 1DG 0.424 0.8375
207 DG1 0.424 0.8375
208 DTA 0.423529 0.730769
209 M2T 0.423529 0.662651
210 A A A 0.423077 0.844156
211 0T1 0.422764 0.793103
212 COA 0.422764 0.793103
213 VRT 0.42268 0.716049
214 NEC 0.422222 0.692308
215 5X8 0.421053 0.6875
216 TYM 0.421053 0.822785
217 A3T 0.421053 0.763158
218 QQX 0.420455 0.772152
219 COD 0.420168 0.781609
220 SSA 0.42 0.75
221 GTP 0.42 0.835443
222 MTA 0.418605 0.696203
223 5AD 0.417722 0.666667
224 AS 0.417582 0.822785
225 YLB 0.417391 0.788235
226 YLC 0.417391 0.807229
227 UPA 0.417391 0.848101
228 ZAS 0.41573 0.691358
229 JB6 0.415094 0.802469
230 AR6 AR6 0.414414 0.831169
231 ANZ 0.414414 0.768293
232 ARG AMP 0.414414 0.776471
233 CAO 0.412698 0.766667
234 30N 0.412698 0.726316
235 AMX 0.412698 0.802326
236 COS 0.412698 0.775281
237 TSB 0.411765 0.747126
238 MYR AMP 0.411215 0.764706
239 6RE 0.411111 0.707317
240 H6Y 0.41 0.857143
241 A5A 0.41 0.735632
242 CMX 0.409449 0.793103
243 EAD 0.409449 0.795181
244 SCO 0.409449 0.793103
245 3DH 0.409091 0.696203
246 TYR AMP 0.409091 0.790123
247 NAD 0.408333 0.844156
248 G5A 0.408163 0.730337
249 YLA 0.40678 0.788235
250 ACO 0.40625 0.766667
251 FCX 0.40625 0.766667
252 FAM 0.40625 0.775281
253 H1Q 0.40625 0.818182
254 7MC 0.405172 0.788235
255 AYB 0.403361 0.77907
256 HAX 0.403101 0.775281
257 J7C 0.402174 0.716049
258 NO7 0.401961 0.87013
259 DGT 0.401961 0.814815
260 54H 0.401961 0.719101
261 VMS 0.401961 0.719101
262 A3D 0.401639 0.833333
263 J7V 0.401575 0.761364
264 103 0.4 0.802632
265 FYN 0.4 0.793103
266 9BG 0.4 0.860759
267 3KK 0.4 0.775281
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
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