Receptor
PDB id Resolution Class Description Source Keywords
2C2W 2 Å EC: 2.5.1.63 THE FLUORINASE FROM STREPTOMYCES CATTLEYA IS ALSO A CHLORINA STRUCTURE OF 5'-CHLORO-5'-DEOXYADENOSINE CRYSTALLISED IN THF LUORINASE. STREPTOMYCES CATTLEYA FLUORINASE 5-prime -CHLORO-5-prime -DEOXYADENOSINE FLA BACTERIAL FLUOENZYME BACTERIAL CHLORINATING ENZYME STREPTOMYCES CATTLEYTRANSFERASE CHLORINASE
Ref.: THE FLUORINASE FROM STREPTOMYCES CATTLEYA IS ALSO A CHLORINASE. ANGEW. CHEM. INT. ED. ENGL. V. 45 759 2006
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
5CD A:500;
B:500;
C:500;
Valid;
Valid;
Valid;
none;
none;
none;
submit data
285.687 C10 H12 Cl N5 O3 c1nc(...
CL A:1299;
A:1300;
A:1301;
B:1299;
B:1300;
C:1299;
C:1300;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
none;
submit data
35.453 Cl [Cl-]
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: 5CD; Similar ligands found: 301
No: Ligand ECFP6 Tc MDL keys Tc
1 5CD 1 1
2 ADN 0.796296 0.920635
3 XYA 0.796296 0.920635
4 RAB 0.796296 0.920635
5 5N5 0.767857 0.920635
6 A4D 0.754386 0.920635
7 DTA 0.733333 0.878788
8 EP4 0.716667 0.865672
9 M2T 0.704918 0.84058
10 MTA 0.693548 0.892308
11 3DH 0.671875 0.892308
12 ZAS 0.651515 0.852941
13 LMS 0.651515 0.725
14 AMP 0.651515 0.828571
15 A 0.651515 0.828571
16 6RE 0.641791 0.816901
17 SRA 0.641791 0.783784
18 5AD 0.637931 0.868852
19 DSH 0.632353 0.828571
20 AOC 0.632353 0.892308
21 45A 0.623188 0.805556
22 A2D 0.623188 0.805556
23 ABM 0.623188 0.805556
24 A3N 0.623188 0.878788
25 J7C 0.623188 0.828571
26 S4M 0.614286 0.753247
27 GJV 0.614286 0.805556
28 SON 0.611111 0.773333
29 AP2 0.605634 0.773333
30 MAO 0.605634 0.74359
31 A12 0.605634 0.773333
32 BA3 0.605634 0.805556
33 CA0 0.60274 0.783784
34 7D7 0.6 0.830769
35 ADP 0.597222 0.805556
36 B4P 0.597222 0.805556
37 AP5 0.597222 0.805556
38 5AS 0.597222 0.682353
39 Y3J 0.596774 0.870968
40 5X8 0.594595 0.878788
41 KG4 0.594595 0.783784
42 SFG 0.594595 0.863636
43 ADP MG 0.589041 0.828571
44 AN2 0.589041 0.794521
45 AT4 0.589041 0.773333
46 A7D 0.589041 0.865672
47 ADX 0.581081 0.725
48 AU1 0.581081 0.783784
49 MHZ 0.581081 0.74359
50 M33 0.581081 0.794521
51 A5D 0.578947 0.878788
52 SA8 0.578947 0.805556
53 HEJ 0.573333 0.805556
54 H1Q 0.573333 0.816901
55 ACP 0.573333 0.783784
56 50T 0.573333 0.794521
57 ATP 0.573333 0.805556
58 SAI 0.571429 0.84058
59 G5A 0.571429 0.682353
60 SAH 0.571429 0.852941
61 A5A 0.56962 0.707317
62 APR 0.565789 0.805556
63 APC 0.565789 0.773333
64 PRX 0.565789 0.783784
65 AQP 0.565789 0.805556
66 5FA 0.565789 0.805556
67 AR6 0.565789 0.805556
68 3AM 0.565217 0.788732
69 GAP 0.564103 0.783784
70 SAM 0.564103 0.783784
71 A3G 0.56338 0.865672
72 NEC 0.56338 0.833333
73 APC MG 0.558442 0.805556
74 AGS 0.558442 0.763158
75 RBY 0.558442 0.773333
76 ADP PO3 0.558442 0.828571
77 SAP 0.558442 0.763158
78 ATP MG 0.558442 0.828571
79 AD9 0.558442 0.783784
80 ADV 0.558442 0.773333
81 5AL 0.556962 0.794521
82 8LE 0.556962 0.763158
83 EEM 0.556962 0.783784
84 MAP 0.548781 0.763158
85 ANP 0.544304 0.783784
86 T99 0.544304 0.773333
87 TAT 0.544304 0.773333
88 ACQ 0.544304 0.783784
89 8LH 0.54321 0.773333
90 S7M 0.54321 0.783784
91 SSA 0.54321 0.682353
92 SRP 0.54321 0.773333
93 SMM 0.54321 0.753247
94 N5O 0.541667 0.823529
95 3AD 0.538462 0.904762
96 AAT 0.5375 0.805556
97 52H 0.536585 0.682353
98 VMS 0.536585 0.690476
99 54H 0.536585 0.690476
100 ATF 0.530864 0.797297
101 ALF ADP 0.530864 0.786667
102 ADP ALF 0.530864 0.786667
103 5CA 0.53012 0.682353
104 8X1 0.53012 0.659091
105 8LQ 0.53012 0.773333
106 53H 0.53012 0.682353
107 DAL AMP 0.53012 0.794521
108 TSB 0.53012 0.698795
109 00A 0.529412 0.8
110 2AM 0.528571 0.777778
111 N5A 0.527027 0.820895
112 A3S 0.526316 0.878788
113 VO4 ADP 0.52439 0.794521
114 ADP VO4 0.52439 0.794521
115 6YZ 0.52439 0.783784
116 8QN 0.52381 0.794521
117 CC5 0.52381 0.919355
118 OOB 0.52381 0.794521
119 9ZA 0.52381 0.753247
120 GEK 0.52381 0.816901
121 9ZD 0.52381 0.753247
122 A3P 0.52 0.802817
123 HQG 0.518072 0.794521
124 NSS 0.517647 0.682353
125 4AD 0.517647 0.763158
126 PAJ 0.517647 0.734177
127 AMO 0.517647 0.773333
128 LSS 0.517647 0.666667
129 0UM 0.517647 0.794521
130 DSZ 0.517647 0.682353
131 7D5 0.514286 0.743243
132 RP1 0.513889 0.756757
133 SP1 0.513889 0.756757
134 A3T 0.512821 0.892308
135 A22 0.511905 0.794521
136 AHX 0.511628 0.74359
137 NVA LMS 0.511628 0.659091
138 62X 0.511628 0.753247
139 DLL 0.511628 0.794521
140 SXZ 0.511364 0.783784
141 OVE 0.506849 0.746667
142 25A 0.505882 0.805556
143 S8M 0.505882 0.816901
144 5SV 0.505882 0.74359
145 OZV 0.505882 0.805556
146 OAD 0.505747 0.783784
147 A6D 0.505747 0.773333
148 LEU LMS 0.505747 0.659091
149 3UK 0.505747 0.783784
150 K15 0.505747 0.773333
151 KB1 0.505618 0.819444
152 WAQ 0.5 0.753247
153 LAD 0.5 0.734177
154 CMP 0.5 0.811594
155 B5V 0.5 0.773333
156 A1R 0.5 0.753247
157 ADQ 0.5 0.783784
158 A3R 0.5 0.753247
159 PR8 0.5 0.725
160 P5A 0.5 0.651685
161 QQX 0.5 0.72
162 2BA 0.5 0.8
163 KAA 0.5 0.659091
164 GSU 0.5 0.682353
165 ME8 0.494382 0.716049
166 9K8 0.494382 0.678161
167 NB8 0.494382 0.74359
168 3OD 0.494382 0.783784
169 PTJ 0.494382 0.74359
170 TXA 0.494382 0.773333
171 1ZZ 0.494382 0.716049
172 ACK 0.493151 0.771429
173 QQY 0.493151 0.72973
174 3D1 0.492537 0.835821
175 3L1 0.492537 0.835821
176 YSA 0.48913 0.682353
177 MYR AMP 0.488889 0.716049
178 ADP BMA 0.488636 0.783784
179 9X8 0.488636 0.763158
180 26A 0.485294 0.823529
181 2FA 0.485294 0.880597
182 TYR AMP 0.483871 0.763158
183 9SN 0.483516 0.766234
184 A A 0.483146 0.805556
185 PAP 0.481481 0.791667
186 A2P 0.480519 0.788732
187 8PZ 0.478261 0.682353
188 FA5 0.478261 0.773333
189 B5M 0.478261 0.763158
190 5F1 0.478261 0.846154
191 B5Y 0.478261 0.763158
192 YAP 0.478261 0.763158
193 BIS 0.477778 0.776316
194 JB6 0.477778 0.753247
195 FYA 0.477778 0.794521
196 2VA 0.475 0.865672
197 4UU 0.473684 0.763158
198 XAH 0.473118 0.716049
199 B1U 0.473118 0.644444
200 25L 0.472527 0.794521
201 MTP 0.470588 0.785714
202 4UV 0.468085 0.763158
203 7D3 0.467532 0.723684
204 PPS 0.464286 0.703704
205 6MD 0.463768 0.876923
206 1DA 0.463768 0.920635
207 NVA 2AD 0.463415 0.816901
208 7C5 0.463158 0.805556
209 NOC 0.462687 0.828125
210 ATP A A A 0.462366 0.816901
211 ATP A 0.462366 0.816901
212 D3Y 0.45977 0.852941
213 7MD 0.458333 0.716049
214 ARG AMP 0.458333 0.707317
215 VRT 0.457831 0.828571
216 SO8 0.457831 0.852941
217 TAD 0.453608 0.734177
218 DQV 0.453608 0.794521
219 GTA 0.453608 0.716049
220 4YB 0.453608 0.666667
221 KH3 0.453608 0.763158
222 AMP DBH 0.452632 0.783784
223 V3L 0.452381 0.805556
224 2A5 0.451219 0.736842
225 WSA 0.45 0.690476
226 LAQ 0.44898 0.716049
227 HZ2 0.44898 0.783784
228 AHZ 0.44898 0.716049
229 G3A 0.447917 0.74359
230 101 0.447368 0.743243
231 ATR 0.445783 0.777778
232 F0P 0.445545 0.805556
233 48N 0.444444 0.74359
234 7D4 0.444444 0.723684
235 OZP 0.444444 0.805556
236 KOY 0.444444 0.84058
237 LPA AMP 0.444444 0.716049
238 YLP 0.444444 0.698795
239 AR6 AR6 0.443299 0.805556
240 GA7 0.443299 0.773333
241 G5P 0.443299 0.74359
242 AFH 0.443299 0.75641
243 DND 0.44 0.773333
244 4UW 0.44 0.734177
245 NAX 0.44 0.725
246 HY8 0.44 0.783784
247 TXD 0.44 0.753247
248 NXX 0.44 0.773333
249 6V0 0.44 0.74359
250 NAI 0.44 0.753247
251 OMR 0.435644 0.707317
252 649 0.435644 0.651685
253 N37 0.435644 0.814286
254 AF3 ADP 3PG 0.435644 0.75641
255 TYM 0.435644 0.773333
256 TXE 0.435644 0.753247
257 3NZ 0.434783 0.816901
258 J4G 0.434783 0.763158
259 ERJ 0.434211 0.846154
260 A2R 0.431818 0.794521
261 YLC 0.431373 0.716049
262 7MC 0.431373 0.698795
263 AP0 0.431373 0.74359
264 YLB 0.431373 0.698795
265 8Q2 0.431373 0.659091
266 6CR 0.430556 0.895522
267 EO7 0.43038 0.731707
268 UP5 0.425743 0.763158
269 A A A 0.423913 0.794521
270 IOT 0.423077 0.690476
271 ARJ 0.422535 0.8125
272 AFX 0.422535 0.753623
273 YLA 0.419048 0.698795
274 4TC 0.417476 0.74359
275 UPA 0.417476 0.753247
276 0XU 0.416667 0.835821
277 BS5 0.415094 0.644444
278 AYB 0.415094 0.690476
279 CNA 0.415094 0.773333
280 A4P 0.413462 0.682353
281 F2R 0.411215 0.698795
282 5J9 0.410526 0.736842
283 AV2 0.409091 0.733333
284 PO4 PO4 A A A A PO4 0.408602 0.788732
285 V1N 0.408163 0.805556
286 AMP NAD 0.407407 0.794521
287 COD 0.407407 0.674419
288 NAD 0.407407 0.794521
289 T5A 0.40566 0.698795
290 ADJ 0.40566 0.707317
291 139 0.40566 0.725
292 D5M 0.405063 0.743243
293 DA 0.405063 0.743243
294 DZD 0.40367 0.734177
295 BT5 0.40367 0.690476
296 IVH 0.402439 0.773333
297 3AT 0.402299 0.780822
298 AS 0.4 0.705128
299 80F 0.4 0.698795
300 A3D 0.4 0.783784
301 IMO 0.4 0.763889
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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