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 1610 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 1331 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 1144 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 (2D)
Ligand no: 1; Ligand: 7D4; Similar ligands found: 273
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 ATR 0.611765 0.90411
18 PAP 0.611765 0.917808
19 AGS 0.611765 0.858974
20 25L 0.606383 0.893333
21 AN2 0.60241 0.893333
22 T99 0.597701 0.87013
23 ACQ 0.597701 0.881579
24 TAT 0.597701 0.87013
25 DDS 0.597701 0.891892
26 7D7 0.591549 0.830986
27 AT4 0.583333 0.87013
28 APR 0.581395 0.88
29 AR6 0.581395 0.88
30 M33 0.576471 0.868421
31 A 0.575 0.878378
32 AMP 0.575 0.878378
33 AD9 0.574713 0.881579
34 ACP 0.569767 0.881579
35 CUU 0.569767 0.905405
36 AV2 0.566667 0.855263
37 ANP 0.561798 0.881579
38 A2R 0.554348 0.893333
39 HQG 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 A3P 0.541176 0.90411
45 A2P 0.541176 0.890411
46 CA0 0.54023 0.857143
47 ADX 0.54023 0.795181
48 A3R 0.536842 0.871795
49 A1R 0.536842 0.871795
50 ADQ 0.536842 0.881579
51 45A 0.535714 0.831169
52 ABM 0.535714 0.831169
53 KG4 0.534091 0.857143
54 50T 0.534091 0.868421
55 ATF 0.532609 0.87013
56 AMP MG 0.53012 0.84
57 ADP BEF 0.528736 0.853333
58 ADP MG 0.528736 0.853333
59 PRX 0.52809 0.810127
60 NA7 0.525773 0.894737
61 3AM 0.52439 0.890411
62 G5P 0.524272 0.8375
63 AP2 0.523256 0.894737
64 A12 0.523256 0.894737
65 ITT 0.522727 0.853333
66 APC MG 0.522222 0.855263
67 PPS 0.521739 0.817073
68 5AL 0.521739 0.844156
69 HFD 0.516484 0.858974
70 JSQ 0.516484 0.858974
71 JNT 0.515464 0.881579
72 G3A 0.514563 0.8375
73 2AM 0.512195 0.90411
74 SRA 0.511905 0.833333
75 SRP 0.510638 0.846154
76 9X8 0.510204 0.835443
77 OAD 0.510204 0.857143
78 AU1 0.505618 0.881579
79 ADP PO3 0.505495 0.853333
80 ATP MG 0.505495 0.853333
81 8LE 0.505376 0.8125
82 QA7 0.5 0.8125
83 HDV 0.5 0.857143
84 3OD 0.5 0.857143
85 25A 0.494845 0.88
86 OZV 0.494845 0.88
87 8QN 0.494845 0.844156
88 8LH 0.494737 0.846154
89 V3L 0.494624 0.88
90 OVE 0.494118 0.868421
91 UP5 0.490741 0.835443
92 GTA 0.490566 0.807229
93 AMO 0.489796 0.846154
94 4AD 0.489796 0.835443
95 V2G 0.489362 0.8375
96 RBY 0.48913 0.87013
97 ADV 0.48913 0.87013
98 KMQ 0.485437 0.846154
99 BIS 0.485149 0.848101
100 00A 0.484848 0.802469
101 AHX 0.484848 0.8375
102 MAP 0.484536 0.858974
103 8LQ 0.484536 0.822785
104 VO4 ADP 0.484211 0.857143
105 BEF ADP 0.483871 0.831169
106 48N 0.481481 0.814815
107 RAB 0.480519 0.783784
108 ADN 0.480519 0.783784
109 XYA 0.480519 0.783784
110 5SV 0.479592 0.792683
111 OOB 0.479592 0.844156
112 SON 0.477778 0.87013
113 A4P 0.477477 0.790698
114 B5V 0.475248 0.822785
115 LAD 0.475248 0.82716
116 PAJ 0.474747 0.82716
117 ZDA 0.473118 0.828947
118 12D 0.472222 0.755814
119 D5M 0.471264 0.866667
120 DA 0.471264 0.866667
121 NB8 0.470588 0.814815
122 ME8 0.470588 0.764706
123 TXA 0.470588 0.846154
124 FYA 0.470588 0.820513
125 PTJ 0.470588 0.814815
126 DLL 0.47 0.844156
127 GGZ 0.469388 0.771084
128 T5A 0.469027 0.788235
129 ALF ADP 0.46875 0.790123
130 ANP MG 0.46875 0.844156
131 AFH 0.46729 0.82716
132 3UK 0.465347 0.833333
133 LMS 0.465116 0.752941
134 NAX 0.463636 0.795181
135 GAP 0.463158 0.833333
136 DQV 0.462963 0.868421
137 PR8 0.460784 0.817073
138 WAQ 0.460784 0.825
139 FA5 0.457143 0.822785
140 1ZZ 0.456311 0.785714
141 NPW 0.45614 0.807229
142 L3W 0.455357 0.846154
143 AP0 0.455357 0.814815
144 DAL AMP 0.454545 0.820513
145 LQJ 0.45283 0.88
146 XAH 0.45283 0.807229
147 NZQ 0.452174 0.82716
148 PO4 PO4 A A A A PO4 0.45098 0.84
149 ADP BMA 0.45098 0.857143
150 DND 0.45045 0.846154
151 TXD 0.45045 0.825
152 NAI 0.45045 0.825
153 6V0 0.45045 0.814815
154 5N5 0.45 0.76
155 9ZA 0.45 0.825
156 9ZD 0.45 0.825
157 HF7 0.44898 0.881579
158 9SN 0.447619 0.792683
159 7DT 0.446809 0.891892
160 J4G 0.446602 0.835443
161 OMR 0.446429 0.797619
162 TXE 0.446429 0.825
163 A4D 0.444444 0.76
164 5CD 0.444444 0.723684
165 0WD 0.444444 0.8375
166 NDP 0.443478 0.8375
167 ADJ 0.443478 0.797619
168 139 0.443478 0.839506
169 B5M 0.443396 0.8125
170 B5Y 0.443396 0.8125
171 ATP A 0.443396 0.842105
172 ATP A A A 0.443396 0.842105
173 DZ4 0.443299 0.87013
174 101 0.443182 0.891892
175 4TC 0.442478 0.814815
176 NVA 2AD 0.442105 0.707317
177 TXP 0.439655 0.8375
178 CNA 0.439655 0.846154
179 A3G 0.438202 0.74359
180 AOC 0.438202 0.74026
181 SO8 0.4375 0.734177
182 80F 0.436975 0.767442
183 2VA 0.43617 0.74359
184 F2R 0.435897 0.809524
185 NJP 0.435897 0.858974
186 ODP 0.435897 0.82716
187 KL2 0.435294 0.802632
188 4UV 0.435185 0.8125
189 5AS 0.434783 0.730337
190 LAQ 0.432432 0.785714
191 AHZ 0.432432 0.744186
192 XNP 0.432203 0.817073
193 QQY 0.431818 0.782051
194 ACK 0.431818 0.824324
195 A3S 0.430108 0.753247
196 RGT 0.429907 0.87013
197 ETB 0.429752 0.781609
198 DCA 0.429752 0.793103
199 6AD 0.428571 0.82716
200 YLP 0.428571 0.788235
201 EP4 0.428571 0.679012
202 4UU 0.427273 0.8125
203 7MD 0.427273 0.807229
204 GA7 0.427273 0.846154
205 NWW 0.426829 0.68
206 3L1 0.426829 0.786667
207 3AD 0.426829 0.77027
208 3D1 0.426829 0.786667
209 PUA 0.42623 0.85
210 APU 0.426087 0.858974
211 4UW 0.424779 0.783133
212 TM1 0.424528 0.744186
213 DG1 0.424 0.8375
214 1DG 0.424 0.8375
215 M2T 0.423529 0.662651
216 DTA 0.423529 0.730769
217 COA 0.422764 0.793103
218 0T1 0.422764 0.793103
219 VRT 0.42268 0.716049
220 NEC 0.422222 0.692308
221 A3T 0.421053 0.763158
222 5X8 0.421053 0.6875
223 TYM 0.421053 0.822785
224 QQX 0.420455 0.772152
225 COD 0.420168 0.781609
226 GTP 0.42 0.835443
227 SSA 0.42 0.75
228 MTA 0.418605 0.696203
229 5AD 0.417722 0.666667
230 AS 0.417582 0.822785
231 YLB 0.417391 0.788235
232 YLC 0.417391 0.807229
233 UPA 0.417391 0.848101
234 ZAS 0.41573 0.691358
235 JB6 0.415094 0.802469
236 ARG AMP 0.414414 0.776471
237 ANZ 0.414414 0.768293
238 AR6 AR6 0.414414 0.831169
239 30N 0.412698 0.726316
240 CAO 0.412698 0.766667
241 AMX 0.412698 0.802326
242 COS 0.412698 0.775281
243 TSB 0.411765 0.747126
244 MYR AMP 0.411215 0.764706
245 6RE 0.411111 0.707317
246 A5A 0.41 0.735632
247 H6Y 0.41 0.857143
248 EAD 0.409449 0.795181
249 CMX 0.409449 0.793103
250 SCO 0.409449 0.793103
251 3DH 0.409091 0.696203
252 NAD 0.408333 0.844156
253 G5A 0.408163 0.730337
254 YLA 0.40678 0.788235
255 H1Q 0.40625 0.818182
256 FAM 0.40625 0.775281
257 ACO 0.40625 0.766667
258 FCX 0.40625 0.766667
259 7MC 0.405172 0.788235
260 38V 0.404762 0.829268
261 AYB 0.403361 0.77907
262 HAX 0.403101 0.775281
263 J7C 0.402174 0.716049
264 NO7 0.401961 0.87013
265 54H 0.401961 0.719101
266 VMS 0.401961 0.719101
267 DGT 0.401961 0.814815
268 A3D 0.401639 0.833333
269 J7V 0.401575 0.761364
270 FYN 0.4 0.793103
271 103 0.4 0.802632
272 9BG 0.4 0.860759
273 3KK 0.4 0.775281
Similar Ligands (3D)
Ligand no: 1; Ligand: 7D4; Similar ligands found: 2
No: Ligand Similarity coefficient
1 DUP 0.8940
2 DUT 0.8807
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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