Receptor
PDB id Resolution Class Description Source Keywords
5FIU 1.84 Å EC: 2.5.1.63 BINDING AND STRUCTURAL STUDIES OF A 5,5-DIFLUOROMETHYL ADENOSINE NUCLEOSIDE WITH THE FLUORINASE ENZYME STREPTOMYCES CATTLEYA TRANSFERASE FLUORINASE DIFLUOROMETHYL ISOTHERMAL TITRATIOCALORIMETRY
Ref.: EXPLORATION OF A POTENTIAL DIFLUOROMETHYL-NUCLEOSID SUBSTRATE WITH THE FLUORINASE ENZYME. BIOORG.CHEM. V. 64 37 2015
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
TLA A:1300;
B:1300;
C:1300;
Invalid;
Invalid;
Invalid;
none;
none;
none;
submit data
150.087 C4 H6 O6 [C@@H...
Y3J A:1299;
C:1299;
B:1299;
Valid;
Valid;
Valid;
none;
none;
none;
Ka = 2710000 M^-1
287.223 C10 H11 F2 N5 O3 c1nc(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2V7T 2.15 Å EC: 2.5.1.63 X-RAY CRYSTAL STRUCTURE OF 5'-FLUORODEOXYADENOSINE SYNTHASE MUTANT COMPLEXED WITH S-ADENOSYL-L-HOMOCYSTEINE AND CHLORID STREPTOMYCES CATTLEYA TRANSFERASE MECHANISM OF FLUORINATION BIOSYNTHETIC PROTEIN
Ref.: MECHANISM OF ENZYMATIC FLUORINATION IN STREPTOMYCES CATTLEYA. J. AM. CHEM. SOC. V. 129 14597 2007
Members (11)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 2V7T Ka = 30200000 M^-1 SAH C14 H20 N6 O5 S c1nc(c2c(n....
2 2CC2 - 5AD C10 H13 N5 O3 C[C@@H]1[C....
3 2CBX - CC5 C9 H11 N5 O3 c1nc(c2c(n....
4 2V7V Ka = 4550000 M^-1 5FD C10 H14 F N5 O3 [H]/N=C/1C....
5 2V7W - 5FD C10 H14 F N5 O3 [H]/N=C/1C....
6 2V7X Ka = 59000 M^-1 MET C5 H11 N O2 S CSCC[C@@H]....
7 5FIU Ka = 2710000 M^-1 Y3J C10 H11 F2 N5 O3 c1nc(c2c(n....
8 2V7U Ka = 800000 M^-1 SAM C15 H22 N6 O5 S C[S@@+](CC....
9 1RQP - SAM C15 H22 N6 O5 S C[S@@+](CC....
10 2C2W - 5CD C10 H12 Cl N5 O3 c1nc(c2c(n....
11 2C5B - MET C5 H11 N O2 S CSCC[C@@H]....
70% Homology Family (12)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 2V7T Ka = 30200000 M^-1 SAH C14 H20 N6 O5 S c1nc(c2c(n....
2 2CC2 - 5AD C10 H13 N5 O3 C[C@@H]1[C....
3 2CBX - CC5 C9 H11 N5 O3 c1nc(c2c(n....
4 2V7V Ka = 4550000 M^-1 5FD C10 H14 F N5 O3 [H]/N=C/1C....
5 2V7W - 5FD C10 H14 F N5 O3 [H]/N=C/1C....
6 2V7X Ka = 59000 M^-1 MET C5 H11 N O2 S CSCC[C@@H]....
7 5FIU Ka = 2710000 M^-1 Y3J C10 H11 F2 N5 O3 c1nc(c2c(n....
8 2V7U Ka = 800000 M^-1 SAM C15 H22 N6 O5 S C[S@@+](CC....
9 1RQP - SAM C15 H22 N6 O5 S C[S@@+](CC....
10 2C2W - 5CD C10 H12 Cl N5 O3 c1nc(c2c(n....
11 2C5B - MET C5 H11 N O2 S CSCC[C@@H]....
12 5B6I - MET C5 H11 N O2 S CSCC[C@@H]....
50% Homology Family (14)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 218 families.
1 2Q6K - ADN C10 H13 N5 O4 c1nc(c2c(n....
2 2Q6O - SAM C15 H22 N6 O5 S C[S@@+](CC....
3 2V7T Ka = 30200000 M^-1 SAH C14 H20 N6 O5 S c1nc(c2c(n....
4 2CC2 - 5AD C10 H13 N5 O3 C[C@@H]1[C....
5 2CBX - CC5 C9 H11 N5 O3 c1nc(c2c(n....
6 2V7V Ka = 4550000 M^-1 5FD C10 H14 F N5 O3 [H]/N=C/1C....
7 2V7W - 5FD C10 H14 F N5 O3 [H]/N=C/1C....
8 2V7X Ka = 59000 M^-1 MET C5 H11 N O2 S CSCC[C@@H]....
9 5FIU Ka = 2710000 M^-1 Y3J C10 H11 F2 N5 O3 c1nc(c2c(n....
10 2V7U Ka = 800000 M^-1 SAM C15 H22 N6 O5 S C[S@@+](CC....
11 1RQP - SAM C15 H22 N6 O5 S C[S@@+](CC....
12 2C2W - 5CD C10 H12 Cl N5 O3 c1nc(c2c(n....
13 2C5B - MET C5 H11 N O2 S CSCC[C@@H]....
14 5B6I - MET C5 H11 N O2 S CSCC[C@@H]....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: Y3J; Similar ligands found: 186
No: Ligand ECFP6 Tc MDL keys Tc
1 Y3J 1 1
2 5AD 0.649123 0.929825
3 XYA 0.627119 0.828125
4 RAB 0.627119 0.828125
5 ADN 0.627119 0.828125
6 5N5 0.606557 0.828125
7 A4D 0.596774 0.828125
8 5CD 0.596774 0.870968
9 EP4 0.569231 0.779412
10 DTA 0.560606 0.791045
11 M2T 0.560606 0.757143
12 MTA 0.552239 0.80303
13 RP1 0.542857 0.702703
14 SP1 0.542857 0.702703
15 3DH 0.536232 0.80303
16 7D7 0.532258 0.769231
17 CC5 0.532258 0.854839
18 3AM 0.528571 0.732394
19 LMS 0.521127 0.654321
20 AMP 0.521127 0.746479
21 A 0.521127 0.746479
22 ZAS 0.521127 0.768116
23 6RE 0.513889 0.736111
24 SRA 0.513889 0.706667
25 DSH 0.506849 0.746479
26 NEC 0.506849 0.828125
27 N5O 0.506849 0.791045
28 AOC 0.506849 0.80303
29 CMP 0.506667 0.753623
30 2BA 0.506667 0.742857
31 45A 0.5 0.726027
32 3AD 0.5 0.8125
33 J7C 0.5 0.746479
34 A3N 0.5 0.791045
35 A2D 0.5 0.726027
36 ABM 0.5 0.726027
37 SFG 0.5 0.80303
38 A7D 0.493506 0.779412
39 N5A 0.493333 0.815385
40 GJV 0.493333 0.726027
41 S4M 0.493333 0.679487
42 2AM 0.492958 0.722222
43 SA8 0.4875 0.726027
44 MAO 0.486842 0.670886
45 AP2 0.486842 0.697368
46 BA3 0.486842 0.726027
47 A12 0.486842 0.697368
48 A3P 0.486842 0.722222
49 A3G 0.486486 0.779412
50 SAH 0.481481 0.768116
51 SAI 0.481481 0.757143
52 5X8 0.481013 0.791045
53 ADP 0.480519 0.726027
54 5AS 0.480519 0.616279
55 AP5 0.480519 0.726027
56 B4P 0.480519 0.726027
57 S7M 0.47619 0.706667
58 SAM 0.47561 0.706667
59 AN2 0.474359 0.716216
60 AT4 0.474359 0.697368
61 A3S 0.474359 0.791045
62 ADP MG 0.474359 0.746479
63 SON 0.474359 0.697368
64 DBM 0.470588 0.847458
65 TAL 0.470588 0.847458
66 EEM 0.46988 0.706667
67 CA0 0.468354 0.706667
68 MHZ 0.468354 0.670886
69 AU1 0.468354 0.706667
70 M33 0.468354 0.716216
71 ADX 0.468354 0.654321
72 QQX 0.465753 0.689189
73 5F1 0.463768 0.8125
74 50T 0.4625 0.716216
75 H1Q 0.4625 0.736111
76 HEJ 0.4625 0.726027
77 ACP 0.4625 0.706667
78 KG4 0.4625 0.706667
79 A3T 0.4625 0.80303
80 ATP 0.4625 0.726027
81 ACK 0.459459 0.73913
82 SMM 0.458824 0.679487
83 7D5 0.458333 0.666667
84 APC 0.45679 0.697368
85 PRX 0.45679 0.706667
86 APR 0.45679 0.726027
87 5FA 0.45679 0.726027
88 AR6 0.45679 0.726027
89 AQP 0.45679 0.726027
90 OVE 0.453333 0.693333
91 5AL 0.452381 0.716216
92 SAP 0.451219 0.688312
93 ATP MG 0.451219 0.746479
94 A5D 0.451219 0.791045
95 ADV 0.451219 0.697368
96 AD9 0.451219 0.706667
97 APC MG 0.451219 0.726027
98 RBY 0.451219 0.697368
99 ADP PO3 0.451219 0.746479
100 AGS 0.451219 0.688312
101 PAP 0.451219 0.712329
102 A2P 0.448718 0.732394
103 ALF ADP 0.447059 0.756757
104 ADP ALF 0.447059 0.756757
105 A5A 0.447059 0.638554
106 ATF 0.447059 0.767123
107 G5A 0.445783 0.616279
108 SRP 0.44186 0.697368
109 SSA 0.44186 0.616279
110 8LH 0.44186 0.697368
111 VO4 ADP 0.44186 0.716216
112 ADP VO4 0.44186 0.716216
113 ACQ 0.440476 0.706667
114 T99 0.440476 0.697368
115 GAP 0.440476 0.706667
116 TAT 0.440476 0.697368
117 ANP 0.440476 0.706667
118 QQY 0.44 0.69863
119 0XU 0.439024 0.80303
120 0UM 0.438202 0.716216
121 VMS 0.436782 0.623529
122 54H 0.436782 0.623529
123 52H 0.436782 0.616279
124 HQG 0.436782 0.716216
125 PPS 0.435294 0.634146
126 AAT 0.435294 0.726027
127 8LE 0.435294 0.688312
128 3L1 0.434783 0.75
129 3D1 0.434783 0.75
130 62X 0.433333 0.679487
131 TSB 0.431818 0.630952
132 5CA 0.431818 0.616279
133 DAL AMP 0.431818 0.716216
134 A22 0.431818 0.716216
135 53H 0.431818 0.616279
136 8LQ 0.431818 0.697368
137 KB1 0.430108 0.788732
138 K15 0.428571 0.697368
139 S8M 0.426966 0.736111
140 9ZD 0.426966 0.679487
141 GEK 0.426966 0.736111
142 9ZA 0.426966 0.679487
143 OZV 0.426966 0.726027
144 8QN 0.426966 0.716216
145 2VA 0.426829 0.779412
146 NOC 0.426471 0.765625
147 6YZ 0.425287 0.706667
148 4AD 0.422222 0.688312
149 A3R 0.422222 0.679487
150 LSS 0.422222 0.602273
151 DSZ 0.422222 0.616279
152 NSS 0.422222 0.616279
153 PAJ 0.422222 0.6625
154 AMO 0.422222 0.697368
155 2A5 0.421687 0.662338
156 103 0.421053 0.71831
157 JB6 0.419355 0.679487
158 AFH 0.418367 0.727273
159 7D3 0.417722 0.649351
160 00A 0.417582 0.723684
161 AHX 0.417582 0.670886
162 NVA 2AD 0.416667 0.736111
163 ATR 0.416667 0.722222
164 D3Y 0.41573 0.768116
165 MAP 0.41573 0.688312
166 VRT 0.411765 0.746479
167 SO8 0.411765 0.768116
168 5SV 0.411111 0.670886
169 25A 0.411111 0.726027
170 OOB 0.411111 0.716216
171 GSU 0.408602 0.616279
172 PR8 0.408602 0.654321
173 LAD 0.408602 0.6625
174 AFX 0.408451 0.772727
175 A1R 0.406593 0.679487
176 ADQ 0.406593 0.706667
177 PTJ 0.404255 0.670886
178 NB8 0.404255 0.670886
179 TXA 0.404255 0.697368
180 9K8 0.404255 0.651163
181 FYA 0.404255 0.716216
182 ME8 0.404255 0.646341
183 SXZ 0.404255 0.706667
184 BIS 0.404255 0.746667
185 GA7 0.40404 0.697368
186 DLL 0.402174 0.716216
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2V7T; Ligand: SAH; 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: 2v7t.bio1) has 86 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 2V7T; Ligand: SAH; 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: 2v7t.bio1) has 86 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 2V7T; Ligand: SAH; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 2v7t.bio1) has 86 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 2V7T; Ligand: SAH; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 2v7t.bio1) has 86 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 2V7T; Ligand: SAH; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 5) in the query (biounit: 2v7t.bio1) has 86 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 2V7T; Ligand: SAH; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 6) in the query (biounit: 2v7t.bio1) has 86 residues
No: Leader PDB Ligand Sequence Similarity
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