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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 1443 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 1205 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 1039 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: 186
No: Ligand ECFP6 Tc MDL keys Tc
1 7D7 1 1
2 7D5 0.7 0.855072
3 ADN 0.660714 0.875
4 RAB 0.660714 0.875
5 XYA 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 QQX 0.575758 0.72973
12 3AM 0.575758 0.8
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 3L1 0.548387 0.876923
23 3D1 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 A3G 0.528571 0.823529
32 AOC 0.528571 0.820895
33 A3P 0.527778 0.763889
34 LMS 0.521739 0.670732
35 6RE 0.514286 0.753425
36 SRA 0.514286 0.723684
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 A3N 0.5 0.808824
42 ABM 0.5 0.743243
43 2VA 0.5 0.823529
44 5X8 0.5 0.782609
45 ADP 0.5 0.743243
46 A2D 0.5 0.743243
47 A3T 0.5 0.848485
48 J7C 0.5 0.763889
49 AN2 0.493333 0.733333
50 S4M 0.493151 0.717949
51 GJV 0.493151 0.743243
52 PAP 0.487179 0.753425
53 AU1 0.486842 0.723684
54 AP2 0.486486 0.736842
55 MAO 0.486486 0.708861
56 A12 0.486486 0.736842
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 HEJ 0.480519 0.743243
63 SFG 0.480519 0.794118
64 ATP 0.480519 0.743243
65 B4P 0.48 0.743243
66 5AS 0.48 0.651163
67 AP5 0.48 0.743243
68 APC 0.474359 0.736842
69 AQP 0.474359 0.743243
70 5FA 0.474359 0.743243
71 AT4 0.473684 0.714286
72 SON 0.473684 0.736842
73 A7D 0.473684 0.850746
74 101 0.472222 0.802817
75 PPS 0.469136 0.670732
76 NOC 0.46875 0.784615
77 SA8 0.468354 0.743243
78 ATR 0.468354 0.739726
79 SAP 0.468354 0.705128
80 AGS 0.468354 0.705128
81 NVA 2AD 0.468354 0.777778
82 ADX 0.467532 0.670732
83 MHZ 0.467532 0.708861
84 CA0 0.467532 0.723684
85 M33 0.467532 0.733333
86 SAI 0.4625 0.774648
87 SAH 0.4625 0.785714
88 50T 0.461538 0.733333
89 ACP 0.461538 0.723684
90 RP1 0.458333 0.72
91 SP1 0.458333 0.72
92 TAT 0.45679 0.714286
93 ACQ 0.45679 0.723684
94 ANP 0.45679 0.723684
95 SAM 0.45679 0.723684
96 V3L 0.45679 0.743243
97 T99 0.45679 0.714286
98 APR 0.455696 0.743243
99 PRX 0.455696 0.723684
100 AR6 0.455696 0.743243
101 EEM 0.451219 0.723684
102 5AL 0.451219 0.733333
103 A5D 0.45 0.808824
104 RBY 0.45 0.736842
105 AD9 0.45 0.723684
106 ADP PO3 0.45 0.763889
107 ADV 0.45 0.736842
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 A5A 0.445783 0.654762
115 ADP ALF 0.445783 0.705128
116 ALF ADP 0.445783 0.705128
117 G5A 0.444444 0.651163
118 6YZ 0.440476 0.723684
119 S7M 0.440476 0.723684
120 SMM 0.440476 0.696203
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 54H 0.435294 0.639535
127 A2R 0.435294 0.733333
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 DAL AMP 0.430233 0.733333
133 TSB 0.430233 0.647059
134 MAP 0.430233 0.705128
135 GGZ 0.430233 0.646341
136 ATF 0.428571 0.714286
137 2BA 0.428571 0.760563
138 CMP 0.428571 0.771429
139 K15 0.426966 0.714286
140 GEK 0.425287 0.753425
141 S8M 0.425287 0.753425
142 25A 0.425287 0.743243
143 5SV 0.425287 0.708861
144 8QN 0.425287 0.733333
145 DAT 0.425 0.733333
146 VO4 ADP 0.423529 0.733333
147 ADP VO4 0.423529 0.733333
148 3NZ 0.422222 0.777778
149 AS 0.421053 0.714286
150 DSZ 0.420455 0.632184
151 LSS 0.420455 0.617977
152 ADQ 0.420455 0.746667
153 A1R 0.420455 0.74026
154 AMO 0.420455 0.714286
155 0UM 0.420455 0.756757
156 0XU 0.419753 0.742857
157 103 0.418919 0.712329
158 52H 0.418605 0.632184
159 AHX 0.41573 0.708861
160 62X 0.41573 0.696203
161 8X1 0.413793 0.666667
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 9ZD 0.409091 0.696203
167 9ZA 0.409091 0.696203
168 GSU 0.406593 0.632184
169 LAD 0.406593 0.721519
170 KAA 0.406593 0.647727
171 B5V 0.406593 0.714286
172 A A 0.406593 0.743243
173 2FA 0.405797 0.811594
174 DTP 0.404762 0.733333
175 PAJ 0.404494 0.7
176 4AD 0.404494 0.705128
177 A3R 0.404494 0.74026
178 NSS 0.404494 0.632184
179 1ZZ 0.402174 0.682927
180 NB8 0.402174 0.6875
181 PTJ 0.402174 0.6875
182 ME8 0.402174 0.662651
183 FYA 0.402174 0.733333
184 NVA LMS 0.4 0.611111
185 DLL 0.4 0.733333
186 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: 41
This union binding pocket(no: 1) in the query (biounit: 5tk8.bio1) has 18 residues
No: Leader PDB Ligand Sequence Similarity
1 5UGW GSH None
2 4WG0 CHD None
3 1Y4C GLC GLC 1.03093
4 2O5L MNR 1.96078
5 1OAA OAA 2.06186
6 2QES ADE 2.06186
7 2GMH FAD 2.57732
8 4RW3 PLM 2.57732
9 4XCP PLM 3.52941
10 3BPX SAL 4.05405
11 1S7G APR 4.12371
12 1BZL GCG 4.63918
13 2BHW NEX 4.63918
14 2C0U FAD NBT 4.63918
15 1SQL GUN 4.79452
16 4J56 FAD 5.15464
17 4JNE ATP 5.6701
18 1XF1 CIT 5.6701
19 5LX9 OLB 6.18557
20 1BRW URA 6.18557
21 5CKS GAL 6.18557
22 4TV1 36M 6.18557
23 4IFP MAL 6.70103
24 5LWY OLB 6.72269
25 3QDW NDG 7.69231
26 4NJS G08 8.08081
27 1T0S BML 8.13953
28 5BJZ MAL 8.76289
29 4O4K 2PK 8.76289
30 2YFB SIN 8.91473
31 3V49 PK0 9.27835
32 1JGS SAL 9.42029
33 4WGF HX2 9.79381
34 4FGC PQ0 10.303
35 3NB0 G6P 10.3093
36 4XR8 MAL 11.9205
37 1ZOY UQ1 12.8866
38 4MG9 27K 14.9485
39 3EYK EYK 15.4639
40 5C1M OLC 22.4
41 2PAR TMP 46.9072
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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