Receptor
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
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CL A:1300;
B:1300;
C:1300;
Invalid;
Invalid;
Invalid;
none;
none;
none;
submit data
35.453 Cl [Cl-]
SAH A:1299;
B:1299;
C:1299;
Valid;
Valid;
Valid;
none;
none;
none;
Ka = 30200000 M^-1
384.411 C14 H20 N6 O5 S 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: SAH; Similar ligands found: 256
No: Ligand ECFP6 Tc MDL keys Tc
1 SAH 1 1
2 5X8 0.759494 0.969697
3 A7D 0.734177 0.926471
4 TT8 0.709302 0.970588
5 DSH 0.692308 0.914286
6 SXZ 0.692308 0.916667
7 DTA 0.666667 0.857143
8 3DH 0.662338 0.869565
9 S8M 0.655556 0.901408
10 U4Y 0.64 0.956522
11 SFG 0.635294 0.954545
12 SA8 0.62069 0.915493
13 EEM 0.617977 0.890411
14 MTA 0.615385 0.869565
15 SAI 0.613636 0.955882
16 S7M 0.586957 0.916667
17 36A 0.586538 0.90411
18 K15 0.583333 0.878378
19 ADN 0.573333 0.84058
20 RAB 0.573333 0.84058
21 XYA 0.573333 0.84058
22 62X 0.572917 0.855263
23 5CD 0.571429 0.852941
24 0UM 0.5625 0.876712
25 5N5 0.558442 0.84058
26 A4D 0.551282 0.867647
27 KYE 0.54902 0.866667
28 SAM 0.537634 0.916667
29 SSA 0.536842 0.712644
30 SMM 0.536842 0.88
31 KB1 0.534653 0.902778
32 A5D 0.532609 0.857143
33 SIB 0.53125 0.928571
34 EP4 0.530864 0.819444
35 DSZ 0.530612 0.732558
36 GSU 0.53 0.752941
37 LMS 0.529412 0.694118
38 AMP 0.529412 0.763158
39 A 0.529412 0.763158
40 5CA 0.525773 0.712644
41 ME8 0.524752 0.8125
42 M2T 0.52439 0.821918
43 6RE 0.523256 0.824324
44 GJV 0.522727 0.813333
45 OZP 0.518519 0.915493
46 AAT 0.515789 0.863014
47 LSS 0.515152 0.696629
48 KAA 0.514852 0.727273
49 KXW 0.514019 0.915493
50 NWW 0.5125 0.80597
51 J7C 0.511364 0.835616
52 KG4 0.51087 0.769231
53 A5A 0.510417 0.697674
54 AMP MG 0.505747 0.773333
55 SON 0.505495 0.805195
56 SRP 0.505155 0.805195
57 F0P 0.504505 0.915493
58 KH3 0.5 0.866667
59 HY8 0.5 0.890411
60 CA0 0.5 0.769231
61 AMO 0.5 0.805195
62 54H 0.5 0.681818
63 ADX 0.5 0.694118
64 5AL 0.5 0.779221
65 VMS 0.5 0.681818
66 N37 0.495495 0.9
67 HZ2 0.495413 0.890411
68 NVA LMS 0.49505 0.707865
69 AHX 0.49505 0.753086
70 TSB 0.494949 0.689655
71 53H 0.494949 0.674157
72 G5A 0.494737 0.712644
73 45A 0.494382 0.74359
74 ABM 0.494382 0.74359
75 A2D 0.494382 0.74359
76 ZAS 0.494253 0.808219
77 A6D 0.490196 0.759494
78 GEK 0.49 0.956522
79 8QN 0.49 0.779221
80 GAP 0.489583 0.769231
81 A3S 0.48913 0.884058
82 AN2 0.48913 0.734177
83 S4M 0.488889 0.831169
84 SRA 0.488636 0.746835
85 EU9 0.486486 0.825
86 LAD 0.485437 0.810127
87 52H 0.484848 0.674157
88 V2G 0.484536 0.753086
89 BA3 0.483516 0.74359
90 AP2 0.483516 0.759494
91 A12 0.483516 0.759494
92 AOC 0.483146 0.842857
93 NEC 0.483146 0.788732
94 Y3J 0.481481 0.768116
95 VRT 0.479167 0.861111
96 50T 0.478723 0.734177
97 AP5 0.478261 0.74359
98 ADP 0.478261 0.74359
99 5AS 0.478261 0.655556
100 B4P 0.478261 0.74359
101 Q34 0.477876 0.866667
102 Q2M 0.477876 0.916667
103 A3N 0.477778 0.830986
104 YSA 0.476636 0.712644
105 XAH 0.476636 0.768293
106 8LH 0.474747 0.759494
107 V47 0.474747 0.882353
108 0XU 0.473684 0.897059
109 AT4 0.473118 0.7375
110 ADP MG 0.473118 0.763158
111 ADP BEF 0.473118 0.763158
112 J4G 0.471154 0.818182
113 WAQ 0.471154 0.807692
114 NSS 0.470588 0.712644
115 8LE 0.469388 0.75
116 5AD 0.468354 0.791045
117 AU1 0.468085 0.725
118 M33 0.468085 0.734177
119 MAO 0.467391 0.797468
120 NB8 0.466667 0.775
121 A3G 0.466667 0.871429
122 N5O 0.466667 0.857143
123 TXA 0.466667 0.759494
124 3AM 0.465909 0.727273
125 Q2V 0.465517 0.902778
126 QA7 0.465347 0.75
127 8X1 0.465347 0.707865
128 DAL AMP 0.465347 0.779221
129 8LQ 0.465347 0.782051
130 A3T 0.463158 0.842857
131 ATP 0.463158 0.74359
132 ACP 0.463158 0.746835
133 HEJ 0.463158 0.74359
134 7D7 0.4625 0.785714
135 QXP 0.460784 0.697674
136 9ZA 0.460784 0.740741
137 9ZD 0.460784 0.740741
138 APR 0.458333 0.766234
139 5FA 0.458333 0.74359
140 PRX 0.458333 0.746835
141 APC 0.458333 0.759494
142 AQP 0.458333 0.74359
143 AR6 0.458333 0.766234
144 F2R 0.457627 0.75
145 R2V 0.457143 0.697674
146 IOT 0.456897 0.761905
147 N5A 0.456522 0.855072
148 PAJ 0.456311 0.722892
149 4AD 0.456311 0.794872
150 WSA 0.45614 0.72093
151 HQG 0.455446 0.75641
152 NWQ 0.454545 0.782609
153 Q2P 0.453782 0.866667
154 8PZ 0.453704 0.712644
155 FA5 0.453704 0.805195
156 AGS 0.453608 0.728395
157 APC MG 0.453608 0.766234
158 RBY 0.453608 0.782051
159 ATP MG 0.453608 0.763158
160 AD9 0.453608 0.725
161 ADV 0.453608 0.782051
162 NVA 2AD 0.453608 0.849315
163 ADP PO3 0.453608 0.763158
164 PTJ 0.45283 0.731707
165 MHZ 0.452632 0.797468
166 00A 0.451923 0.740741
167 A3P 0.451613 0.74026
168 YLP 0.451327 0.771084
169 7MD 0.45045 0.768293
170 ALF ADP 0.45 0.707317
171 BEF ADP 0.44898 0.74359
172 2VA 0.447917 0.819444
173 H1Q 0.447917 0.753247
174 LEU LMS 0.447619 0.724138
175 QXG 0.447619 0.689655
176 OOB 0.446602 0.779221
177 ACQ 0.444444 0.746835
178 T99 0.444444 0.7375
179 TAT 0.444444 0.7375
180 ANP 0.444444 0.725
181 P5A 0.443396 0.719101
182 7D5 0.443182 0.708861
183 A1R 0.442308 0.7625
184 YLC 0.439655 0.790123
185 2AM 0.438202 0.717949
186 DLL 0.438095 0.779221
187 ARG AMP 0.4375 0.759036
188 KY2 0.436893 0.84
189 D3Y 0.436893 0.859155
190 A22 0.436893 0.734177
191 ANP MG 0.435644 0.734177
192 VO4 ADP 0.435644 0.725
193 ATF 0.435644 0.716049
194 MYR AMP 0.435185 0.746988
195 80F 0.434426 0.75
196 SO8 0.434343 0.808219
197 OAD 0.433962 0.769231
198 3UK 0.433962 0.769231
199 TAD 0.433628 0.765432
200 25A 0.432692 0.74359
201 6YZ 0.431373 0.746835
202 9SN 0.431193 0.731707
203 TYM 0.431034 0.805195
204 PR8 0.429907 0.8
205 B5V 0.429907 0.759494
206 KYB 0.428571 0.84
207 ADQ 0.428571 0.746835
208 YLB 0.42735 0.771084
209 1ZZ 0.425926 0.746988
210 9K8 0.425926 0.67033
211 3OD 0.425926 0.769231
212 FYA 0.425926 0.779221
213 PPS 0.425743 0.674419
214 JNT 0.424528 0.746835
215 B1U 0.423423 0.638298
216 MAP 0.423077 0.707317
217 4YB 0.421053 0.735632
218 A2P 0.421053 0.727273
219 9X8 0.420561 0.75
220 ADP BMA 0.420561 0.746835
221 OZV 0.419048 0.74359
222 5SV 0.419048 0.731707
223 YLA 0.416667 0.771084
224 3NZ 0.416667 0.824324
225 NX8 0.415842 0.875
226 KL2 0.41573 0.692308
227 8Q2 0.415254 0.688889
228 A3R 0.415094 0.7625
229 B5M 0.414414 0.75
230 B5Y 0.414414 0.75
231 LPA AMP 0.413793 0.768293
232 48N 0.413793 0.753086
233 AYB 0.413223 0.761905
234 ACK 0.413043 0.710526
235 QQY 0.413043 0.696203
236 JB6 0.412844 0.7625
237 BIS 0.412844 0.719512
238 K2H 0.411215 0.797297
239 PAP 0.41 0.730769
240 KY5 0.409091 0.887324
241 DQV 0.408696 0.75641
242 OVE 0.408602 0.7125
243 4UV 0.40708 0.75
244 AMP DBH 0.40708 0.746835
245 3AD 0.406977 0.852941
246 OMR 0.40678 0.738095
247 AF3 ADP 3PG 0.40678 0.743902
248 K38 0.405405 0.797297
249 LAQ 0.405172 0.768293
250 K2K 0.40367 0.875
251 7C5 0.403509 0.789474
252 7MC 0.403361 0.75
253 K3K 0.401786 0.797297
254 KOY 0.401709 0.847222
255 NWZ 0.4 0.861111
256 4UU 0.4 0.75
Similar Ligands (3D)
Ligand no: 1; Ligand: SAH; Similar ligands found: 15
No: Ligand Similarity coefficient
1 HCE 0.9148
2 GMD 0.9105
3 IDP 0.8930
4 GDP 0.8927
5 2EL 0.8907
6 GDP MG 0.8895
7 CUU 0.8893
8 BIG 0.8840
9 M7G 0.8830
10 DAT 0.8738
11 UC5 0.8671
12 4CT 0.8669
13 DTP 0.8653
14 GNH 0.8616
15 OS3 0.8593
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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