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 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: 5CD; Similar ligands found: 279
No: Ligand ECFP6 Tc MDL keys Tc
1 5CD 1 1
2 XYA 0.796296 0.920635
3 RAB 0.796296 0.920635
4 ADN 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 AOC 0.632353 0.892308
20 DSH 0.632353 0.828571
21 A3N 0.623188 0.878788
22 J7C 0.623188 0.828571
23 ABM 0.623188 0.805556
24 A2D 0.623188 0.805556
25 GJV 0.614286 0.805556
26 S4M 0.614286 0.753247
27 SON 0.611111 0.773333
28 AP2 0.605634 0.773333
29 BA3 0.605634 0.805556
30 MAO 0.605634 0.74359
31 A12 0.605634 0.773333
32 CA0 0.60274 0.783784
33 7D7 0.6 0.830769
34 ADP 0.597222 0.805556
35 B4P 0.597222 0.805556
36 AP5 0.597222 0.805556
37 5AS 0.597222 0.682353
38 Y3J 0.596774 0.870968
39 SFG 0.594595 0.863636
40 5X8 0.594595 0.878788
41 AN2 0.589041 0.794521
42 A7D 0.589041 0.865672
43 AT4 0.589041 0.773333
44 AU1 0.581081 0.783784
45 M33 0.581081 0.794521
46 ADX 0.581081 0.725
47 MHZ 0.581081 0.74359
48 SA8 0.578947 0.805556
49 A5D 0.578947 0.878788
50 ATP 0.573333 0.805556
51 HEJ 0.573333 0.805556
52 ACP 0.573333 0.783784
53 50T 0.573333 0.794521
54 SAH 0.571429 0.852941
55 SAI 0.571429 0.84058
56 G5A 0.571429 0.682353
57 A5A 0.56962 0.707317
58 AR6 0.565789 0.805556
59 5FA 0.565789 0.805556
60 AQP 0.565789 0.805556
61 APR 0.565789 0.805556
62 PRX 0.565789 0.783784
63 APC 0.565789 0.773333
64 3AM 0.565217 0.788732
65 SAM 0.564103 0.783784
66 GAP 0.564103 0.783784
67 NEC 0.56338 0.833333
68 A3G 0.56338 0.865672
69 ADV 0.558442 0.773333
70 ADP PO3 0.558442 0.828571
71 AGS 0.558442 0.763158
72 RBY 0.558442 0.773333
73 SAP 0.558442 0.763158
74 AD9 0.558442 0.783784
75 EEM 0.556962 0.783784
76 5AL 0.556962 0.794521
77 MAP 0.548781 0.763158
78 TAT 0.544304 0.773333
79 ACQ 0.544304 0.783784
80 ANP 0.544304 0.783784
81 T99 0.544304 0.773333
82 SSA 0.54321 0.682353
83 SRP 0.54321 0.773333
84 SMM 0.54321 0.753247
85 S7M 0.54321 0.783784
86 3AD 0.538462 0.904762
87 AAT 0.5375 0.805556
88 VMS 0.536585 0.690476
89 54H 0.536585 0.690476
90 52H 0.536585 0.682353
91 ADP ALF 0.530864 0.786667
92 ATF 0.530864 0.797297
93 ALF ADP 0.530864 0.786667
94 TSB 0.53012 0.698795
95 53H 0.53012 0.682353
96 DAL AMP 0.53012 0.794521
97 8X1 0.53012 0.659091
98 5CA 0.53012 0.682353
99 00A 0.529412 0.8
100 2AM 0.528571 0.777778
101 A3S 0.526316 0.878788
102 VO4 ADP 0.52439 0.794521
103 6YZ 0.52439 0.783784
104 ADP VO4 0.52439 0.794521
105 OOB 0.52381 0.794521
106 9ZA 0.52381 0.753247
107 9ZD 0.52381 0.753247
108 GEK 0.52381 0.816901
109 CC5 0.52381 0.919355
110 8QN 0.52381 0.794521
111 A3P 0.52 0.802817
112 DSZ 0.517647 0.682353
113 4AD 0.517647 0.763158
114 PAJ 0.517647 0.734177
115 0UM 0.517647 0.794521
116 NSS 0.517647 0.682353
117 LSS 0.517647 0.666667
118 AMO 0.517647 0.773333
119 7D5 0.514286 0.743243
120 RP1 0.513889 0.756757
121 SP1 0.513889 0.756757
122 A3T 0.512821 0.892308
123 A22 0.511905 0.794521
124 NVA LMS 0.511628 0.659091
125 62X 0.511628 0.753247
126 DLL 0.511628 0.794521
127 AHX 0.511628 0.74359
128 SXZ 0.511364 0.783784
129 OVE 0.506849 0.746667
130 S8M 0.505882 0.816901
131 25A 0.505882 0.805556
132 5SV 0.505882 0.74359
133 3UK 0.505747 0.783784
134 LEU LMS 0.505747 0.659091
135 A6D 0.505747 0.773333
136 OAD 0.505747 0.783784
137 K15 0.505747 0.773333
138 KB1 0.505618 0.819444
139 P5A 0.5 0.651685
140 KAA 0.5 0.659091
141 GSU 0.5 0.682353
142 A1R 0.5 0.753247
143 CMP 0.5 0.811594
144 2BA 0.5 0.8
145 B5V 0.5 0.773333
146 WAQ 0.5 0.753247
147 A3R 0.5 0.753247
148 LAD 0.5 0.734177
149 PR8 0.5 0.725
150 QQX 0.5 0.72
151 ADQ 0.5 0.783784
152 9K8 0.494382 0.678161
153 1ZZ 0.494382 0.716049
154 3OD 0.494382 0.783784
155 TXA 0.494382 0.773333
156 ME8 0.494382 0.716049
157 NB8 0.494382 0.74359
158 PTJ 0.494382 0.74359
159 ACK 0.493151 0.771429
160 QQY 0.493151 0.72973
161 3D1 0.492537 0.835821
162 3L1 0.492537 0.835821
163 YSA 0.48913 0.682353
164 MYR AMP 0.488889 0.716049
165 ADP BMA 0.488636 0.783784
166 9X8 0.488636 0.763158
167 2FA 0.485294 0.880597
168 26A 0.485294 0.823529
169 TYR AMP 0.483871 0.763158
170 9SN 0.483516 0.766234
171 A A 0.483146 0.805556
172 PAP 0.481481 0.791667
173 A2P 0.480519 0.788732
174 YAP 0.478261 0.763158
175 8PZ 0.478261 0.682353
176 B5M 0.478261 0.763158
177 FA5 0.478261 0.773333
178 5F1 0.478261 0.846154
179 B5Y 0.478261 0.763158
180 BIS 0.477778 0.776316
181 JB6 0.477778 0.753247
182 FYA 0.477778 0.794521
183 2VA 0.475 0.865672
184 4UU 0.473684 0.763158
185 XAH 0.473118 0.716049
186 25L 0.472527 0.794521
187 MTP 0.470588 0.785714
188 4UV 0.468085 0.763158
189 7D3 0.467532 0.723684
190 PPS 0.464286 0.703704
191 1DA 0.463768 0.920635
192 6MD 0.463768 0.876923
193 NVA 2AD 0.463415 0.816901
194 7C5 0.463158 0.805556
195 NOC 0.462687 0.828125
196 ATP A A A 0.462366 0.816901
197 D3Y 0.45977 0.852941
198 7MD 0.458333 0.716049
199 ARG AMP 0.458333 0.707317
200 SO8 0.457831 0.852941
201 VRT 0.457831 0.828571
202 TAD 0.453608 0.734177
203 KH3 0.453608 0.763158
204 4YB 0.453608 0.666667
205 DQV 0.453608 0.794521
206 GTA 0.453608 0.716049
207 AMP DBH 0.452632 0.783784
208 V3L 0.452381 0.805556
209 2A5 0.451219 0.736842
210 WSA 0.45 0.690476
211 LAQ 0.44898 0.716049
212 AHZ 0.44898 0.716049
213 G3A 0.447917 0.74359
214 101 0.447368 0.743243
215 ATR 0.445783 0.777778
216 F0P 0.445545 0.805556
217 7D4 0.444444 0.723684
218 48N 0.444444 0.74359
219 LPA AMP 0.444444 0.716049
220 YLP 0.444444 0.698795
221 AR6 AR6 0.443299 0.805556
222 G5P 0.443299 0.74359
223 AFH 0.443299 0.75641
224 GA7 0.443299 0.773333
225 TXD 0.44 0.753247
226 NAI 0.44 0.753247
227 DND 0.44 0.773333
228 NAX 0.44 0.725
229 NXX 0.44 0.773333
230 6V0 0.44 0.74359
231 4UW 0.44 0.734177
232 OMR 0.435644 0.707317
233 AF3 ADP 3PG 0.435644 0.75641
234 TYM 0.435644 0.773333
235 649 0.435644 0.651685
236 TXE 0.435644 0.753247
237 3NZ 0.434783 0.816901
238 A2R 0.431818 0.794521
239 YLC 0.431373 0.716049
240 YLB 0.431373 0.698795
241 8Q2 0.431373 0.659091
242 AP0 0.431373 0.74359
243 7MC 0.431373 0.698795
244 6CR 0.430556 0.895522
245 EO7 0.43038 0.731707
246 UP5 0.425743 0.763158
247 A A A 0.423913 0.794521
248 IOT 0.423077 0.690476
249 AFX 0.422535 0.753623
250 ARJ 0.422535 0.8125
251 YLA 0.419048 0.698795
252 4TC 0.417476 0.74359
253 UPA 0.417476 0.753247
254 0XU 0.416667 0.835821
255 AYB 0.415094 0.690476
256 CNA 0.415094 0.773333
257 BS5 0.415094 0.644444
258 A4P 0.413462 0.682353
259 F2R 0.411215 0.698795
260 5J9 0.410526 0.736842
261 AV2 0.409091 0.733333
262 PO4 PO4 A A A A PO4 0.408602 0.788732
263 V1N 0.408163 0.805556
264 NAD 0.407407 0.794521
265 COD 0.407407 0.674419
266 AMP NAD 0.407407 0.794521
267 ADJ 0.40566 0.707317
268 139 0.40566 0.725
269 T5A 0.40566 0.698795
270 D5M 0.405063 0.743243
271 DA 0.405063 0.743243
272 BT5 0.40367 0.690476
273 DZD 0.40367 0.734177
274 IVH 0.402439 0.773333
275 3AT 0.402299 0.780822
276 A3D 0.4 0.783784
277 80F 0.4 0.698795
278 IMO 0.4 0.763889
279 AS 0.4 0.705128
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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