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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 204 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: 173
No: Ligand ECFP6 Tc MDL keys Tc
1 Y3J 1 1
2 5AD 0.649123 0.929825
3 ADN 0.627119 0.828125
4 RAB 0.627119 0.828125
5 XYA 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 CC5 0.532258 0.854839
17 7D7 0.532258 0.769231
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 SRA 0.513889 0.706667
24 6RE 0.513889 0.736111
25 DSH 0.506849 0.746479
26 AOC 0.506849 0.80303
27 NEC 0.506849 0.828125
28 2BA 0.506667 0.742857
29 CMP 0.506667 0.753623
30 ABM 0.5 0.726027
31 A3N 0.5 0.791045
32 A2D 0.5 0.726027
33 3AD 0.5 0.8125
34 J7C 0.5 0.746479
35 SFG 0.5 0.80303
36 A7D 0.493506 0.779412
37 S4M 0.493333 0.679487
38 GJV 0.493333 0.726027
39 2AM 0.492958 0.722222
40 SA8 0.4875 0.726027
41 A3P 0.486842 0.722222
42 MAO 0.486842 0.670886
43 AP2 0.486842 0.697368
44 A12 0.486842 0.697368
45 BA3 0.486842 0.726027
46 A3G 0.486486 0.779412
47 SAH 0.481481 0.768116
48 SAI 0.481481 0.757143
49 5X8 0.481013 0.791045
50 B4P 0.480519 0.726027
51 ADP 0.480519 0.726027
52 5AS 0.480519 0.616279
53 AP5 0.480519 0.726027
54 S7M 0.47619 0.706667
55 SAM 0.47561 0.706667
56 SON 0.474359 0.697368
57 AN2 0.474359 0.716216
58 A3S 0.474359 0.791045
59 AT4 0.474359 0.697368
60 DBM 0.470588 0.847458
61 TAL 0.470588 0.847458
62 EEM 0.46988 0.706667
63 ADX 0.468354 0.654321
64 MHZ 0.468354 0.670886
65 AU1 0.468354 0.706667
66 CA0 0.468354 0.706667
67 M33 0.468354 0.716216
68 QQX 0.465753 0.689189
69 5F1 0.463768 0.8125
70 HEJ 0.4625 0.726027
71 ATP 0.4625 0.726027
72 50T 0.4625 0.716216
73 ACP 0.4625 0.706667
74 A3T 0.4625 0.80303
75 ACK 0.459459 0.73913
76 SMM 0.458824 0.679487
77 7D5 0.458333 0.666667
78 APR 0.45679 0.726027
79 AR6 0.45679 0.726027
80 5FA 0.45679 0.726027
81 AQP 0.45679 0.726027
82 APC 0.45679 0.697368
83 PRX 0.45679 0.706667
84 OVE 0.453333 0.693333
85 5AL 0.452381 0.716216
86 AGS 0.451219 0.688312
87 ADV 0.451219 0.697368
88 A5D 0.451219 0.791045
89 ADP PO3 0.451219 0.746479
90 SAP 0.451219 0.688312
91 PAP 0.451219 0.712329
92 RBY 0.451219 0.697368
93 AD9 0.451219 0.706667
94 A2P 0.448718 0.732394
95 ADP ALF 0.447059 0.756757
96 ATF 0.447059 0.767123
97 ALF ADP 0.447059 0.756757
98 A5A 0.447059 0.638554
99 G5A 0.445783 0.616279
100 ADP VO4 0.44186 0.716216
101 SSA 0.44186 0.616279
102 VO4 ADP 0.44186 0.716216
103 SRP 0.44186 0.697368
104 ACQ 0.440476 0.706667
105 TAT 0.440476 0.697368
106 GAP 0.440476 0.706667
107 T99 0.440476 0.697368
108 ANP 0.440476 0.706667
109 QQY 0.44 0.69863
110 0XU 0.439024 0.80303
111 0UM 0.438202 0.716216
112 52H 0.436782 0.616279
113 54H 0.436782 0.623529
114 VMS 0.436782 0.623529
115 PPS 0.435294 0.634146
116 AAT 0.435294 0.726027
117 3D1 0.434783 0.75
118 3L1 0.434783 0.75
119 62X 0.433333 0.679487
120 5CA 0.431818 0.616279
121 TSB 0.431818 0.630952
122 A22 0.431818 0.716216
123 53H 0.431818 0.616279
124 DAL AMP 0.431818 0.716216
125 KB1 0.430108 0.788732
126 K15 0.428571 0.697368
127 9ZA 0.426966 0.679487
128 S8M 0.426966 0.736111
129 9ZD 0.426966 0.679487
130 GEK 0.426966 0.736111
131 8QN 0.426966 0.716216
132 2VA 0.426829 0.779412
133 NOC 0.426471 0.765625
134 6YZ 0.425287 0.706667
135 4AD 0.422222 0.688312
136 PAJ 0.422222 0.6625
137 LSS 0.422222 0.602273
138 DSZ 0.422222 0.616279
139 AMO 0.422222 0.697368
140 A3R 0.422222 0.679487
141 NSS 0.422222 0.616279
142 2A5 0.421687 0.662338
143 103 0.421053 0.71831
144 JB6 0.419355 0.679487
145 AFH 0.418367 0.727273
146 7D3 0.417722 0.649351
147 00A 0.417582 0.723684
148 AHX 0.417582 0.670886
149 ATR 0.416667 0.722222
150 NVA 2AD 0.416667 0.736111
151 MAP 0.41573 0.688312
152 D3Y 0.41573 0.768116
153 SO8 0.411765 0.768116
154 VRT 0.411765 0.746479
155 25A 0.411111 0.726027
156 OOB 0.411111 0.716216
157 5SV 0.411111 0.670886
158 GSU 0.408602 0.616279
159 LAD 0.408602 0.6625
160 PR8 0.408602 0.654321
161 AFX 0.408451 0.772727
162 A1R 0.406593 0.679487
163 ADQ 0.406593 0.706667
164 PTJ 0.404255 0.670886
165 NB8 0.404255 0.670886
166 TXA 0.404255 0.697368
167 SXZ 0.404255 0.706667
168 FYA 0.404255 0.716216
169 9K8 0.404255 0.651163
170 ME8 0.404255 0.646341
171 BIS 0.404255 0.746667
172 GA7 0.40404 0.697368
173 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: 7
This union binding pocket(no: 1) in the query (biounit: 2v7t.bio1) has 86 residues
No: Leader PDB Ligand Sequence Similarity
1 2Z49 AMG 1.67224
2 5AO7 NAG 2.34114
3 4OUE IPT 3.67893
4 1N71 COA 6.11111
5 5D63 FUC GLA GLA 6.82594
6 1P6D 3PC 10.0334
7 2WR8 SAH 44.0154
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: 1
This union binding pocket(no: 3) in the query (biounit: 2v7t.bio1) has 86 residues
No: Leader PDB Ligand Sequence Similarity
1 4EE7 PIS 5.01672
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: 2
This union binding pocket(no: 5) in the query (biounit: 2v7t.bio1) has 86 residues
No: Leader PDB Ligand Sequence Similarity
1 6GPA GAL 2.34114
2 3HQP OXL 5.68562
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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