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 (17)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 223 families.
1 2Q6K - ADN C10 H13 N5 O4 c1nc(c2c(n....
2 6RYZ - SAM C15 H22 N6 O5 S C[S@@+](CC....
3 2Q6O - SAM C15 H22 N6 O5 S C[S@@+](CC....
4 6RZ2 - 5CD C10 H12 Cl N5 O3 c1nc(c2c(n....
5 7CCG - 5CD C10 H12 Cl N5 O3 c1nc(c2c(n....
6 2V7T Ka = 30200000 M^-1 SAH C14 H20 N6 O5 S c1nc(c2c(n....
7 2CC2 - 5AD C10 H13 N5 O3 C[C@@H]1[C....
8 2CBX - CC5 C9 H11 N5 O3 c1nc(c2c(n....
9 2V7V Ka = 4550000 M^-1 5FD C10 H14 F N5 O3 [H]/N=C/1C....
10 2V7W - 5FD C10 H14 F N5 O3 [H]/N=C/1C....
11 2V7X Ka = 59000 M^-1 MET C5 H11 N O2 S CSCC[C@@H]....
12 5FIU Ka = 2710000 M^-1 Y3J C10 H11 F2 N5 O3 c1nc(c2c(n....
13 2V7U Ka = 800000 M^-1 SAM C15 H22 N6 O5 S C[S@@+](CC....
14 1RQP - SAM C15 H22 N6 O5 S C[S@@+](CC....
15 2C2W - 5CD C10 H12 Cl N5 O3 c1nc(c2c(n....
16 2C5B - MET C5 H11 N O2 S CSCC[C@@H]....
17 5B6I - MET C5 H11 N O2 S CSCC[C@@H]....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: Y3J; Similar ligands found: 206
No: Ligand ECFP6 Tc MDL keys Tc
1 Y3J 1 1
2 5AD 0.649123 0.929825
3 XYA 0.627119 0.828125
4 ADN 0.627119 0.828125
5 RAB 0.627119 0.828125
6 5N5 0.606557 0.828125
7 A4D 0.596774 0.828125
8 5CD 0.596774 0.870968
9 NWW 0.596774 0.913793
10 NWQ 0.58209 0.883333
11 EP4 0.569231 0.779412
12 DTA 0.560606 0.791045
13 M2T 0.560606 0.757143
14 MTA 0.552239 0.80303
15 RP1 0.542857 0.702703
16 SP1 0.542857 0.702703
17 3DH 0.536232 0.80303
18 7D7 0.532258 0.769231
19 CC5 0.532258 0.854839
20 3AM 0.528571 0.732394
21 ZAS 0.521127 0.768116
22 A 0.521127 0.746479
23 AMP 0.521127 0.746479
24 LMS 0.521127 0.654321
25 SRA 0.513889 0.706667
26 AMP MG 0.513889 0.757143
27 6RE 0.513889 0.736111
28 DSH 0.506849 0.746479
29 NEC 0.506849 0.828125
30 AOC 0.506849 0.80303
31 N5O 0.506849 0.791045
32 2BA 0.506667 0.742857
33 CMP 0.506667 0.753623
34 J7C 0.5 0.746479
35 SFG 0.5 0.80303
36 A3N 0.5 0.791045
37 45A 0.5 0.726027
38 3AD 0.5 0.8125
39 A2D 0.5 0.726027
40 ABM 0.5 0.726027
41 A7D 0.493506 0.779412
42 N5A 0.493333 0.815385
43 GJV 0.493333 0.726027
44 S4M 0.493333 0.679487
45 2AM 0.492958 0.722222
46 SA8 0.4875 0.726027
47 MAO 0.486842 0.670886
48 A3P 0.486842 0.722222
49 BA3 0.486842 0.726027
50 AP2 0.486842 0.697368
51 A12 0.486842 0.697368
52 A3G 0.486486 0.779412
53 SAH 0.481481 0.768116
54 SAI 0.481481 0.757143
55 5X8 0.481013 0.791045
56 5AS 0.480519 0.616279
57 B4P 0.480519 0.726027
58 AP5 0.480519 0.726027
59 ADP 0.480519 0.726027
60 S7M 0.47619 0.706667
61 SAM 0.47561 0.706667
62 AT4 0.474359 0.697368
63 ADP MG 0.474359 0.746479
64 ADP BEF 0.474359 0.746479
65 SON 0.474359 0.697368
66 AN2 0.474359 0.716216
67 A3S 0.474359 0.791045
68 DBM 0.470588 0.847458
69 TAL 0.470588 0.847458
70 EEM 0.46988 0.706667
71 MHZ 0.468354 0.670886
72 AU1 0.468354 0.706667
73 CA0 0.468354 0.706667
74 M33 0.468354 0.716216
75 ADX 0.468354 0.654321
76 QQX 0.465753 0.689189
77 KL2 0.464789 0.71831
78 5F1 0.463768 0.8125
79 50T 0.4625 0.716216
80 HEJ 0.4625 0.726027
81 A3T 0.4625 0.80303
82 ATP 0.4625 0.726027
83 ACP 0.4625 0.706667
84 KG4 0.4625 0.706667
85 H1Q 0.4625 0.736111
86 ACK 0.459459 0.73913
87 SMM 0.458824 0.679487
88 7D5 0.458333 0.666667
89 NX8 0.457831 0.736111
90 APC 0.45679 0.697368
91 NWZ 0.45679 0.746479
92 AQP 0.45679 0.726027
93 APR 0.45679 0.726027
94 PRX 0.45679 0.706667
95 AR6 0.45679 0.726027
96 5FA 0.45679 0.726027
97 OVE 0.453333 0.693333
98 5AL 0.452381 0.716216
99 ATP MG 0.451219 0.746479
100 PAP 0.451219 0.712329
101 ADV 0.451219 0.697368
102 AD9 0.451219 0.706667
103 RBY 0.451219 0.697368
104 APC MG 0.451219 0.726027
105 ADP PO3 0.451219 0.746479
106 AGS 0.451219 0.688312
107 A5D 0.451219 0.791045
108 A2P 0.448718 0.732394
109 ALF ADP 0.447059 0.756757
110 A5A 0.447059 0.638554
111 ATF 0.447059 0.767123
112 BEF ADP 0.445783 0.726027
113 G5A 0.445783 0.616279
114 8LH 0.44186 0.697368
115 SRP 0.44186 0.697368
116 SSA 0.44186 0.616279
117 TAT 0.440476 0.697368
118 GAP 0.440476 0.706667
119 ACQ 0.440476 0.706667
120 T99 0.440476 0.697368
121 ANP 0.440476 0.706667
122 QQY 0.44 0.69863
123 0XU 0.439024 0.80303
124 0UM 0.438202 0.716216
125 HQG 0.436782 0.716216
126 54H 0.436782 0.623529
127 VMS 0.436782 0.623529
128 52H 0.436782 0.616279
129 8LE 0.435294 0.688312
130 PPS 0.435294 0.634146
131 AAT 0.435294 0.726027
132 V2G 0.435294 0.670886
133 3D1 0.434783 0.75
134 3L1 0.434783 0.75
135 62X 0.433333 0.679487
136 KF5 0.432836 0.630769
137 QA7 0.431818 0.688312
138 8LQ 0.431818 0.697368
139 53H 0.431818 0.616279
140 A22 0.431818 0.716216
141 DAL AMP 0.431818 0.716216
142 5CA 0.431818 0.616279
143 TSB 0.431818 0.630952
144 VO4 ADP 0.430233 0.706667
145 ANP MG 0.430233 0.716216
146 KB1 0.430108 0.788732
147 K15 0.428571 0.697368
148 GEK 0.426966 0.736111
149 8QN 0.426966 0.716216
150 OZV 0.426966 0.726027
151 9ZA 0.426966 0.679487
152 9ZD 0.426966 0.679487
153 S8M 0.426966 0.736111
154 2VA 0.426829 0.779412
155 NOC 0.426471 0.765625
156 6YZ 0.425287 0.706667
157 V47 0.425287 0.815385
158 4AD 0.422222 0.688312
159 DSZ 0.422222 0.616279
160 NSS 0.422222 0.616279
161 PAJ 0.422222 0.6625
162 LSS 0.422222 0.602273
163 AMO 0.422222 0.697368
164 A3R 0.422222 0.679487
165 2A5 0.421687 0.662338
166 103 0.421053 0.71831
167 JB6 0.419355 0.679487
168 AFH 0.418367 0.727273
169 7D3 0.417722 0.649351
170 AHX 0.417582 0.670886
171 00A 0.417582 0.723684
172 JNT 0.417582 0.706667
173 ATR 0.416667 0.722222
174 NVA 2AD 0.416667 0.736111
175 MAP 0.41573 0.688312
176 KY2 0.41573 0.706667
177 D3Y 0.41573 0.768116
178 LEU LMS 0.413043 0.609195
179 SO8 0.411765 0.768116
180 VRT 0.411765 0.746479
181 OOB 0.411111 0.716216
182 25A 0.411111 0.726027
183 QXP 0.411111 0.638554
184 5SV 0.411111 0.670886
185 KY8 0.408602 0.726027
186 PR8 0.408602 0.654321
187 GSU 0.408602 0.616279
188 LAD 0.408602 0.6625
189 AFX 0.408451 0.772727
190 AF2 AF2 AF2 AF2 AF2 AF2 0.407407 0.768116
191 ADQ 0.406593 0.706667
192 A1R 0.406593 0.679487
193 KYB 0.406593 0.706667
194 TXA 0.404255 0.697368
195 PTJ 0.404255 0.670886
196 NB8 0.404255 0.670886
197 9K8 0.404255 0.651163
198 BIS 0.404255 0.746667
199 FYA 0.404255 0.716216
200 SXZ 0.404255 0.706667
201 ME8 0.404255 0.646341
202 GA7 0.40404 0.697368
203 K2H 0.402174 0.757143
204 DLL 0.402174 0.716216
205 KYE 0.402062 0.688312
206 KY5 0.4 0.746479
Similar Ligands (3D)
Ligand no: 1; Ligand: Y3J; Similar ligands found: 227
No: Ligand Similarity coefficient
1 5FD 0.9754
2 NOS 0.9714
3 ARJ 0.9671
4 AD3 0.9670
5 FMC 0.9628
6 MDR 0.9608
7 5ID 0.9601
8 6MD 0.9592
9 PRH 0.9575
10 GMP 0.9560
11 TBN 0.9553
12 UA2 0.9529
13 IMH 0.9509
14 CL9 0.9509
15 1DA 0.9500
16 HPR 0.9458
17 2FA 0.9456
18 GNG 0.9456
19 8OX 0.9444
20 MTP 0.9443
21 5UD 0.9434
22 MTI 0.9420
23 FMB 0.9418
24 IMG 0.9413
25 5NB 0.9413
26 FTU 0.9397
27 MTM 0.9382
28 EKH 0.9382
29 PUR 0.9375
30 CTN 0.9354
31 4UO 0.9339
32 MZR 0.9321
33 URI 0.9310
34 SCT 0.9302
35 MG7 0.9286
36 CFE 0.9283
37 RPP 0.9270
38 9DI 0.9261
39 DCF 0.9254
40 26A 0.9230
41 7CI 0.9214
42 6CR 0.9205
43 5I5 0.9203
44 MCF 0.9178
45 MTH 0.9174
46 TMC 0.9161
47 RFZ 0.9153
48 HO4 0.9136
49 XYP XYP 0.9130
50 S1D 0.9116
51 XIL 0.9112
52 ACE TRP 0.9112
53 JSX 0.9108
54 H7S 0.9103
55 XYP XDN 0.9099
56 Z8B 0.9082
57 VBC 0.9079
58 XYS XYP 0.9078
59 4K2 0.9074
60 FM2 0.9071
61 BMC 0.9061
62 AX8 0.9061
63 THU 0.9061
64 XDN XYP 0.9053
65 XDL XYP 0.9035
66 FM1 0.9032
67 LVY 0.9029
68 ZYV 0.9023
69 4GU 0.9022
70 1SF 0.9022
71 13A 0.9020
72 NQ7 0.9019
73 NXB 0.9011
74 CQW 0.8994
75 Q4G 0.8989
76 ZEB 0.8977
77 15Q 0.8976
78 Q2S 0.8971
79 3Q0 0.8962
80 IXG 0.8958
81 CDY 0.8947
82 XYS XYS 0.8945
83 2FD 0.8943
84 XIF XYP 0.8934
85 RVB 0.8921
86 Y70 0.8910
87 EF2 0.8906
88 NIY 0.8897
89 EAT 0.8896
90 XYP XYS 0.8895
91 XYP XIF 0.8894
92 CX5 0.8893
93 TO1 0.8882
94 28A 0.8880
95 IMK 0.8880
96 Z15 0.8877
97 FLF 0.8877
98 DNB 0.8863
99 TVZ 0.8861
100 XYS AZI XYS 0.8861
101 NNR 0.8858
102 I0D 0.8854
103 RVD 0.8854
104 IMQ 0.8847
105 WCU 0.8844
106 XYP XIM 0.8833
107 7VF 0.8833
108 F4U 0.8832
109 AUV 0.8831
110 IWH 0.8831
111 KWB 0.8828
112 2GD 0.8826
113 SGP 0.8821
114 MQR 0.8820
115 RBV 0.8812
116 EZB 0.8810
117 TI7 0.8810
118 2QU 0.8809
119 P2L 0.8807
120 RVC 0.8806
121 M77 0.8804
122 SGV 0.8803
123 VCE 0.8803
124 GP0 0.8798
125 6J3 0.8798
126 AVA 0.8797
127 GPK 0.8796
128 TRP 0.8795
129 6WR 0.8793
130 TH1 0.8791
131 1FL 0.8791
132 AV4 0.8790
133 EXX 0.8788
134 Z57 0.8784
135 LOX XYP 0.8782
136 XYP AHR 0.8781
137 DK4 0.8781
138 JMQ 0.8778
139 AGV 0.8776
140 TR7 0.8776
141 XTS 0.8772
142 9UL 0.8770
143 QNI 0.8766
144 DFL 0.8765
145 ID8 0.8764
146 QKU 0.8764
147 H4B 0.8753
148 BZM 0.8750
149 A4G 0.8750
150 0GA 0.8749
151 7DE 0.8743
152 X2M 0.8742
153 GLC BGC 0.8739
154 C0Y 0.8737
155 CD9 0.8737
156 NEO 0.8734
157 Q9T 0.8733
158 FHI 0.8733
159 KCH 0.8731
160 OUA 0.8730
161 9FN 0.8728
162 GPQ 0.8727
163 6WU 0.8722
164 CJZ 0.8722
165 B5A 0.8722
166 5CK 0.8720
167 AGI 0.8717
168 M0N 0.8714
169 DBS 0.8714
170 7GY 0.8710
171 MBY 0.8706
172 LU2 0.8703
173 X29 0.8702
174 0QV 0.8701
175 1Q4 0.8700
176 XEV 0.8699
177 GPU 0.8694
178 6EL 0.8692
179 TIZ 0.8689
180 L5D 0.8687
181 EXG 0.8686
182 DKZ 0.8675
183 1KN 0.8672
184 U4J 0.8670
185 5GP 0.8666
186 B4L 0.8663
187 5R9 0.8659
188 WVV 0.8658
189 TGW 0.8657
190 IM4 0.8657
191 3D8 0.8651
192 14X 0.8648
193 JA3 0.8644
194 AJ4 0.8644
195 M01 0.8641
196 Q11 0.8637
197 C2M 0.8631
198 64I 0.8630
199 CJB 0.8626
200 16Z 0.8625
201 DS8 0.8623
202 K80 0.8618
203 T3P 0.8617
204 0SY 0.8614
205 KMP 0.8610
206 0OK 0.8607
207 NAR 0.8605
208 A45 0.8602
209 EZN 0.8602
210 GF7 0.8601
211 5BX 0.8600
212 LM7 0.8597
213 MEX 0.8592
214 5E4 0.8587
215 NIR 0.8585
216 DKX 0.8584
217 HVE 0.8584
218 17C 0.8572
219 VJJ 0.8566
220 6DE 0.8562
221 JO5 0.8557
222 5VU 0.8555
223 CBJ 0.8548
224 3WN 0.8543
225 3WO 0.8543
226 MW5 0.8538
227 B21 0.8531
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
APoc FAQ
Feedback