Receptor
PDB id Resolution Class Description Source Keywords
5TK9 1.84 Å NON-ENZYME: OTHER STRUCTURE OF THE HD-DOMAIN PHOSPHOHYDROLASE OXSA WITH OXETAN 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
7D7 A:202;
Valid;
none;
submit data
251.242 C10 H13 N5 O3 c1nc(...
MG A:201;
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: 7D7; Similar ligands found: 201
No: Ligand ECFP6 Tc MDL keys Tc
1 7D7 1 1
2 7D5 0.7 0.855072
3 XYA 0.660714 0.875
4 RAB 0.660714 0.875
5 ADN 0.660714 0.875
6 7D3 0.626866 0.830986
7 5N5 0.610169 0.846154
8 A4D 0.6 0.846154
9 5CD 0.6 0.830769
10 7D4 0.591549 0.830986
11 3AM 0.575758 0.8
12 QQX 0.575758 0.72973
13 3AD 0.57377 0.888889
14 EP4 0.571429 0.771429
15 5AD 0.568965 0.793651
16 ACK 0.567164 0.782609
17 QQY 0.567164 0.739726
18 DTA 0.5625 0.808824
19 M2T 0.5625 0.75
20 2AM 0.560606 0.763889
21 MTA 0.553846 0.794118
22 3D1 0.548387 0.876923
23 3L1 0.548387 0.876923
24 A 0.544118 0.763889
25 ZAS 0.544118 0.760563
26 AMP 0.544118 0.763889
27 3DH 0.537313 0.794118
28 OVE 0.536232 0.733333
29 CC5 0.533333 0.84375
30 Y3J 0.532258 0.769231
31 A3G 0.528571 0.823529
32 AOC 0.528571 0.820895
33 A3P 0.527778 0.763889
34 LMS 0.521739 0.670732
35 SRA 0.514286 0.723684
36 6RE 0.514286 0.753425
37 A3S 0.513514 0.835821
38 2A5 0.513158 0.746667
39 DSH 0.507042 0.788732
40 A2P 0.506849 0.75
41 J7C 0.5 0.763889
42 2VA 0.5 0.823529
43 A3T 0.5 0.848485
44 ADP 0.5 0.743243
45 A3N 0.5 0.808824
46 A2D 0.5 0.743243
47 ABM 0.5 0.743243
48 45A 0.5 0.743243
49 5X8 0.5 0.782609
50 AN2 0.493333 0.733333
51 S4M 0.493151 0.717949
52 GJV 0.493151 0.743243
53 PAP 0.487179 0.753425
54 AU1 0.486842 0.723684
55 BA3 0.486486 0.743243
56 A12 0.486486 0.736842
57 MAO 0.486486 0.708861
58 AP2 0.486486 0.736842
59 NEC 0.486111 0.791045
60 5F1 0.484848 0.80303
61 SO8 0.481013 0.811594
62 VRT 0.481013 0.788732
63 SFG 0.480519 0.794118
64 ATP 0.480519 0.743243
65 HEJ 0.480519 0.743243
66 AP5 0.48 0.743243
67 B4P 0.48 0.743243
68 5AS 0.48 0.651163
69 AQP 0.474359 0.743243
70 5FA 0.474359 0.743243
71 APC 0.474359 0.736842
72 AT4 0.473684 0.714286
73 ADP MG 0.473684 0.763889
74 SON 0.473684 0.736842
75 A7D 0.473684 0.850746
76 101 0.472222 0.802817
77 PPS 0.469136 0.670732
78 NOC 0.46875 0.784615
79 SA8 0.468354 0.743243
80 NVA 2AD 0.468354 0.777778
81 AGS 0.468354 0.705128
82 SAP 0.468354 0.705128
83 ATR 0.468354 0.739726
84 M33 0.467532 0.733333
85 MHZ 0.467532 0.708861
86 CA0 0.467532 0.723684
87 ADX 0.467532 0.670732
88 N5O 0.465753 0.808824
89 SAH 0.4625 0.785714
90 SAI 0.4625 0.774648
91 H1Q 0.461538 0.753425
92 50T 0.461538 0.733333
93 ACP 0.461538 0.723684
94 KG4 0.461538 0.723684
95 RP1 0.458333 0.72
96 SP1 0.458333 0.72
97 TAT 0.45679 0.714286
98 V3L 0.45679 0.743243
99 ACQ 0.45679 0.723684
100 SAM 0.45679 0.723684
101 ANP 0.45679 0.723684
102 T99 0.45679 0.714286
103 AR6 0.455696 0.743243
104 APR 0.455696 0.743243
105 PRX 0.455696 0.723684
106 N5A 0.453333 0.779412
107 5AL 0.451219 0.733333
108 EEM 0.451219 0.723684
109 ATP MG 0.45 0.763889
110 A5D 0.45 0.808824
111 AD9 0.45 0.723684
112 ADP PO3 0.45 0.763889
113 RBY 0.45 0.736842
114 APC MG 0.45 0.767123
115 ADV 0.45 0.736842
116 AFX 0.447761 0.73913
117 ARJ 0.447761 0.796875
118 D3Y 0.447059 0.811594
119 D5M 0.445946 0.753425
120 DA 0.445946 0.753425
121 ADP ALF 0.445783 0.705128
122 A5A 0.445783 0.654762
123 ALF ADP 0.445783 0.705128
124 AV2 0.445783 0.697368
125 G5A 0.444444 0.651163
126 S7M 0.440476 0.723684
127 SRP 0.440476 0.736842
128 6YZ 0.440476 0.723684
129 SSA 0.440476 0.651163
130 SMM 0.440476 0.696203
131 3AT 0.439024 0.743243
132 GAP 0.439024 0.746667
133 J4G 0.438202 0.705128
134 HQG 0.435294 0.733333
135 A2R 0.435294 0.733333
136 VMS 0.435294 0.639535
137 54H 0.435294 0.639535
138 AAT 0.433735 0.767123
139 8LE 0.433735 0.705128
140 A22 0.430233 0.733333
141 53H 0.430233 0.632184
142 TSB 0.430233 0.647059
143 5CA 0.430233 0.651163
144 MAP 0.430233 0.705128
145 DAL AMP 0.430233 0.733333
146 GGZ 0.430233 0.646341
147 CMP 0.428571 0.771429
148 ATF 0.428571 0.714286
149 2BA 0.428571 0.760563
150 K15 0.426966 0.714286
151 GEK 0.425287 0.753425
152 5SV 0.425287 0.708861
153 8QN 0.425287 0.733333
154 S8M 0.425287 0.753425
155 25A 0.425287 0.743243
156 DAT 0.425 0.733333
157 VO4 ADP 0.423529 0.733333
158 ADP VO4 0.423529 0.733333
159 8LH 0.423529 0.736842
160 3NZ 0.422222 0.777778
161 AS 0.421053 0.714286
162 0UM 0.420455 0.756757
163 DSZ 0.420455 0.632184
164 ADQ 0.420455 0.746667
165 AMO 0.420455 0.714286
166 A1R 0.420455 0.74026
167 LSS 0.420455 0.617977
168 0XU 0.419753 0.742857
169 103 0.418919 0.712329
170 52H 0.418605 0.632184
171 AHX 0.41573 0.708861
172 62X 0.41573 0.696203
173 LQJ 0.414894 0.767123
174 8LQ 0.413793 0.714286
175 8X1 0.413793 0.666667
176 ADP BMA 0.411111 0.746667
177 NA7 0.411111 0.736842
178 A A A 0.411111 0.756757
179 9ZA 0.409091 0.696203
180 OOB 0.409091 0.733333
181 9ZD 0.409091 0.696203
182 OZV 0.409091 0.743243
183 B5V 0.406593 0.714286
184 GSU 0.406593 0.632184
185 KAA 0.406593 0.647727
186 LAD 0.406593 0.721519
187 A A 0.406593 0.743243
188 2FA 0.405797 0.811594
189 DTP 0.404762 0.733333
190 PAJ 0.404494 0.7
191 A3R 0.404494 0.74026
192 NSS 0.404494 0.632184
193 4AD 0.404494 0.705128
194 NB8 0.402174 0.6875
195 1ZZ 0.402174 0.682927
196 ME8 0.402174 0.662651
197 FYA 0.402174 0.733333
198 PTJ 0.402174 0.6875
199 NVA LMS 0.4 0.611111
200 DLL 0.4 0.733333
201 00A 0.4 0.696203
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