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 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: 7D7; Similar ligands found: 182
No: Ligand ECFP6 Tc MDL keys Tc
1 7D7 1 1
2 7D5 0.7 0.855072
3 RAB 0.660714 0.875
4 XYA 0.660714 0.875
5 ADN 0.660714 0.875
6 7D3 0.626866 0.830986
7 5N5 0.610169 0.846154
8 5CD 0.6 0.830769
9 A4D 0.6 0.846154
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 AMP 0.544118 0.763889
25 ZAS 0.544118 0.760563
26 A 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 AOC 0.528571 0.820895
32 A3G 0.528571 0.823529
33 A3P 0.527778 0.763889
34 6RE 0.514286 0.753425
35 SRA 0.514286 0.723684
36 A3S 0.513514 0.835821
37 2A5 0.513158 0.746667
38 AMP MG 0.507042 0.743243
39 DSH 0.507042 0.788732
40 A2P 0.506849 0.75
41 ABM 0.5 0.743243
42 A2D 0.5 0.743243
43 J7C 0.5 0.763889
44 ADP 0.5 0.743243
45 5X8 0.5 0.782609
46 A3N 0.5 0.808824
47 2VA 0.5 0.823529
48 A3T 0.5 0.848485
49 AN2 0.493333 0.733333
50 GJV 0.493151 0.743243
51 S4M 0.493151 0.717949
52 PAP 0.487179 0.753425
53 AU1 0.486842 0.723684
54 A12 0.486486 0.736842
55 AP2 0.486486 0.736842
56 MAO 0.486486 0.708861
57 BA3 0.486486 0.743243
58 NEC 0.486111 0.791045
59 5F1 0.484848 0.80303
60 VRT 0.481013 0.788732
61 SO8 0.481013 0.811594
62 BEF ADP 0.480519 0.714286
63 ATP 0.480519 0.743243
64 SFG 0.480519 0.794118
65 ADP BEF 0.480519 0.714286
66 AP5 0.48 0.743243
67 B4P 0.48 0.743243
68 5AS 0.48 0.651163
69 5FA 0.474359 0.743243
70 AQP 0.474359 0.743243
71 APC 0.474359 0.736842
72 A7D 0.473684 0.850746
73 SON 0.473684 0.736842
74 101 0.472222 0.802817
75 PPS 0.469136 0.670732
76 NOC 0.46875 0.784615
77 ATR 0.468354 0.739726
78 SA8 0.468354 0.743243
79 SAP 0.468354 0.705128
80 AGS 0.468354 0.705128
81 NVA 2AD 0.468354 0.785714
82 ADX 0.467532 0.670732
83 ADP MG 0.467532 0.733333
84 M33 0.467532 0.733333
85 MHZ 0.467532 0.708861
86 CA0 0.467532 0.723684
87 SAH 0.4625 0.785714
88 SAI 0.4625 0.774648
89 ACP 0.461538 0.723684
90 50T 0.461538 0.733333
91 SP1 0.458333 0.72
92 RP1 0.458333 0.72
93 SAM 0.45679 0.723684
94 TAT 0.45679 0.714286
95 ACQ 0.45679 0.723684
96 V3L 0.45679 0.743243
97 ANP 0.45679 0.723684
98 APR 0.455696 0.743243
99 AR6 0.455696 0.743243
100 PRX 0.455696 0.723684
101 5AL 0.451219 0.733333
102 EEM 0.451219 0.723684
103 RBY 0.45 0.736842
104 ADV 0.45 0.736842
105 ADP PO3 0.45 0.763889
106 AD9 0.45 0.723684
107 A5D 0.45 0.808824
108 ARJ 0.447761 0.796875
109 AFX 0.447761 0.73913
110 D3Y 0.447059 0.811594
111 DA 0.445946 0.753425
112 D5M 0.445946 0.753425
113 AV2 0.445783 0.697368
114 ADP ALF 0.445783 0.705128
115 ALF ADP 0.445783 0.705128
116 A5A 0.445783 0.654762
117 ATP MG 0.444444 0.733333
118 G5A 0.444444 0.651163
119 SMM 0.440476 0.696203
120 S7M 0.440476 0.723684
121 SSA 0.440476 0.651163
122 SRP 0.440476 0.736842
123 GAP 0.439024 0.746667
124 3AT 0.439024 0.743243
125 VMS 0.435294 0.639535
126 A2R 0.435294 0.733333
127 54H 0.435294 0.639535
128 AAT 0.433735 0.767123
129 5CA 0.430233 0.651163
130 53H 0.430233 0.632184
131 A22 0.430233 0.733333
132 GGZ 0.430233 0.646341
133 MAP 0.430233 0.705128
134 TSB 0.430233 0.647059
135 ATF 0.428571 0.714286
136 CMP 0.428571 0.771429
137 2BA 0.428571 0.760563
138 K15 0.426966 0.714286
139 8QN 0.425287 0.733333
140 25A 0.425287 0.743243
141 5SV 0.425287 0.708861
142 S8M 0.425287 0.753425
143 GEK 0.425287 0.753425
144 DAT 0.425 0.733333
145 VO4 ADP 0.423529 0.733333
146 ANP MG 0.423529 0.705128
147 ADP VO4 0.423529 0.733333
148 3NZ 0.422222 0.777778
149 AS 0.421053 0.714286
150 ADQ 0.420455 0.746667
151 A1R 0.420455 0.74026
152 0UM 0.420455 0.756757
153 LSS 0.420455 0.617977
154 DSZ 0.420455 0.632184
155 AMO 0.420455 0.714286
156 0XU 0.419753 0.742857
157 103 0.418919 0.712329
158 52H 0.418605 0.632184
159 62X 0.41573 0.696203
160 AHX 0.41573 0.708861
161 DAL AMP 0.413793 0.733333
162 A A A 0.411111 0.756757
163 NA7 0.411111 0.736842
164 ADP BMA 0.411111 0.746667
165 OOB 0.409091 0.733333
166 A A 0.406593 0.743243
167 LAD 0.406593 0.721519
168 GSU 0.406593 0.632184
169 KAA 0.406593 0.647727
170 2FA 0.405797 0.811594
171 DTP 0.404762 0.733333
172 PAJ 0.404494 0.7
173 4AD 0.404494 0.705128
174 NSS 0.404494 0.632184
175 FYA 0.402174 0.733333
176 NB8 0.402174 0.6875
177 ME8 0.402174 0.662651
178 PTJ 0.402174 0.6875
179 1ZZ 0.402174 0.682927
180 00A 0.4 0.696203
181 DLL 0.4 0.733333
182 NVA LMS 0.4 0.617977
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