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 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: 7D4; Similar ligands found: 235
No: Ligand ECFP6 Tc MDL keys Tc
1 7D4 1 1
2 7D3 0.884058 1
3 7D5 0.782609 0.971831
4 ATP 0.730769 0.905405
5 AQP 0.721519 0.905405
6 5FA 0.721519 0.905405
7 B4P 0.670886 0.88
8 AP5 0.670886 0.88
9 2A5 0.658537 0.906667
10 BA3 0.658228 0.88
11 3AT 0.654762 0.905405
12 ADP 0.65 0.905405
13 DTP 0.635294 0.893333
14 A2D 0.632911 0.88
15 SAP 0.611765 0.858974
16 AGS 0.611765 0.858974
17 PAP 0.611765 0.917808
18 ATR 0.611765 0.90411
19 25L 0.606383 0.893333
20 AN2 0.60241 0.893333
21 ACQ 0.597701 0.881579
22 DDS 0.597701 0.891892
23 TAT 0.597701 0.87013
24 7D7 0.591549 0.830986
25 AR6 0.581395 0.88
26 APR 0.581395 0.88
27 M33 0.576471 0.868421
28 A 0.575 0.878378
29 AMP 0.575 0.878378
30 AD9 0.574713 0.881579
31 ACP 0.569767 0.881579
32 AV2 0.566667 0.855263
33 ANP 0.561798 0.881579
34 A2R 0.554348 0.893333
35 DAT 0.551724 0.893333
36 A22 0.548387 0.893333
37 128 0.548077 0.747126
38 APC 0.545455 0.894737
39 A3P 0.541176 0.90411
40 A2P 0.541176 0.890411
41 ADX 0.54023 0.795181
42 CA0 0.54023 0.857143
43 A1R 0.536842 0.871795
44 ADQ 0.536842 0.881579
45 ABM 0.535714 0.831169
46 BEF ADP 0.534091 0.8
47 50T 0.534091 0.868421
48 ADP BEF 0.534091 0.8
49 ATF 0.532609 0.87013
50 PRX 0.52809 0.810127
51 NA7 0.525773 0.894737
52 3AM 0.52439 0.890411
53 G5P 0.524272 0.8375
54 AMP MG 0.52381 0.807692
55 AP2 0.523256 0.894737
56 A12 0.523256 0.894737
57 ITT 0.522727 0.853333
58 ADP MG 0.522727 0.820513
59 PPS 0.521739 0.817073
60 5AL 0.521739 0.844156
61 G3A 0.514563 0.8375
62 2AM 0.512195 0.90411
63 SRA 0.511905 0.833333
64 SRP 0.510638 0.846154
65 OAD 0.510204 0.857143
66 AU1 0.505618 0.881579
67 ADP PO3 0.505495 0.853333
68 3OD 0.5 0.857143
69 ATP MG 0.5 0.820513
70 8QN 0.494845 0.844156
71 25A 0.494845 0.88
72 V3L 0.494624 0.88
73 OVE 0.494118 0.868421
74 UP5 0.490741 0.835443
75 GTA 0.490566 0.807229
76 4AD 0.489796 0.835443
77 AMO 0.489796 0.846154
78 RBY 0.48913 0.87013
79 ADV 0.48913 0.87013
80 BIS 0.485149 0.848101
81 00A 0.484848 0.802469
82 AHX 0.484848 0.8375
83 MAP 0.484536 0.858974
84 48N 0.481481 0.814815
85 XYA 0.480519 0.783784
86 ADN 0.480519 0.783784
87 RAB 0.480519 0.783784
88 5SV 0.479592 0.792683
89 OOB 0.479592 0.844156
90 SON 0.477778 0.87013
91 A4P 0.477477 0.790698
92 LAD 0.475248 0.82716
93 PAJ 0.474747 0.82716
94 ZDA 0.473118 0.828947
95 12D 0.472222 0.755814
96 D5M 0.471264 0.866667
97 DA 0.471264 0.866667
98 NB8 0.470588 0.814815
99 ME8 0.470588 0.764706
100 TXA 0.470588 0.846154
101 FYA 0.470588 0.820513
102 PTJ 0.470588 0.814815
103 DLL 0.47 0.844156
104 GGZ 0.469388 0.771084
105 T5A 0.469027 0.788235
106 ADP ALF 0.46875 0.790123
107 ALF ADP 0.46875 0.790123
108 AFH 0.46729 0.82716
109 3UK 0.465347 0.833333
110 ADP VO4 0.463918 0.844156
111 VO4 ADP 0.463918 0.844156
112 ANP MG 0.463918 0.8125
113 NAX 0.463636 0.795181
114 GAP 0.463158 0.833333
115 PR8 0.460784 0.817073
116 WAQ 0.460784 0.825
117 FA5 0.457143 0.822785
118 YAP 0.457143 0.8125
119 1ZZ 0.456311 0.785714
120 NPW 0.45614 0.807229
121 AP0 0.455357 0.814815
122 XAH 0.45283 0.807229
123 NZQ 0.452174 0.82716
124 ADP BMA 0.45098 0.857143
125 PO4 PO4 A A A A PO4 0.45098 0.84
126 NAI 0.45045 0.825
127 TXD 0.45045 0.825
128 NXX 0.45045 0.846154
129 6V0 0.45045 0.814815
130 DND 0.45045 0.846154
131 5N5 0.45 0.76
132 9SN 0.447619 0.792683
133 7DT 0.446809 0.891892
134 TXE 0.446429 0.825
135 OMR 0.446429 0.797619
136 A4D 0.444444 0.76
137 0WD 0.444444 0.8375
138 5CD 0.444444 0.723684
139 NDP 0.443478 0.8375
140 139 0.443478 0.839506
141 ADJ 0.443478 0.797619
142 ATP A A A 0.443396 0.842105
143 101 0.443182 0.891892
144 4TC 0.442478 0.814815
145 DAL AMP 0.44 0.820513
146 TXP 0.439655 0.8375
147 CNA 0.439655 0.846154
148 AOC 0.438202 0.74026
149 A3G 0.438202 0.74359
150 SO8 0.4375 0.734177
151 2VA 0.43617 0.74359
152 NJP 0.435897 0.858974
153 ODP 0.435897 0.82716
154 4UV 0.435185 0.8125
155 5AS 0.434783 0.730337
156 A A 0.432692 0.855263
157 LAQ 0.432432 0.785714
158 AHZ 0.432432 0.744186
159 XNP 0.432203 0.817073
160 QQY 0.431818 0.782051
161 ACK 0.431818 0.824324
162 A3S 0.430108 0.753247
163 RGT 0.429907 0.87013
164 ETB 0.429752 0.781609
165 DCA 0.429752 0.793103
166 EP4 0.428571 0.679012
167 YLP 0.428571 0.788235
168 6AD 0.428571 0.82716
169 4UU 0.427273 0.8125
170 7MD 0.427273 0.807229
171 3L1 0.426829 0.786667
172 3D1 0.426829 0.786667
173 3AD 0.426829 0.77027
174 PUA 0.42623 0.85
175 APU 0.426087 0.858974
176 4UW 0.424779 0.783133
177 TM1 0.424528 0.744186
178 DG1 0.424 0.8375
179 1DG 0.424 0.8375
180 M2T 0.423529 0.662651
181 DTA 0.423529 0.730769
182 A A A 0.423077 0.844156
183 0T1 0.422764 0.793103
184 COA 0.422764 0.793103
185 VRT 0.42268 0.716049
186 NEC 0.422222 0.692308
187 TYM 0.421053 0.822785
188 5X8 0.421053 0.6875
189 A3T 0.421053 0.763158
190 QQX 0.420455 0.772152
191 COD 0.420168 0.781609
192 SSA 0.42 0.75
193 GTP 0.42 0.835443
194 MTA 0.418605 0.696203
195 5AD 0.417722 0.666667
196 AS 0.417582 0.822785
197 YLB 0.417391 0.788235
198 YLC 0.417391 0.807229
199 UPA 0.417391 0.848101
200 ZAS 0.41573 0.691358
201 JB6 0.415094 0.802469
202 ANZ 0.414414 0.768293
203 AR6 AR6 0.414414 0.831169
204 COS 0.412698 0.775281
205 AMX 0.412698 0.802326
206 30N 0.412698 0.726316
207 CAO 0.412698 0.766667
208 TSB 0.411765 0.747126
209 MYR AMP 0.411215 0.764706
210 6RE 0.411111 0.707317
211 H6Y 0.41 0.857143
212 A5A 0.41 0.735632
213 SCO 0.409449 0.793103
214 CMX 0.409449 0.793103
215 EAD 0.409449 0.795181
216 3DH 0.409091 0.696203
217 NAD 0.408333 0.844156
218 G5A 0.408163 0.730337
219 YLA 0.40678 0.788235
220 FAM 0.40625 0.775281
221 ACO 0.40625 0.766667
222 FCX 0.40625 0.766667
223 7MC 0.405172 0.788235
224 AYB 0.403361 0.77907
225 HAX 0.403101 0.775281
226 J7C 0.402174 0.716049
227 DGT 0.401961 0.814815
228 54H 0.401961 0.719101
229 VMS 0.401961 0.719101
230 A3D 0.401639 0.833333
231 J7V 0.401575 0.761364
232 FYN 0.4 0.793103
233 103 0.4 0.802632
234 3KK 0.4 0.775281
235 TYR AMP 0.4 0.8
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
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