Receptor
PDB id Resolution Class Description Source Keywords
1Z35 2.5 Å EC: 2.4.2.1 CRYSTAL STRUCTURE OF TRICHOMONAS VAGINALIS PURINE NUCLEOSIDE PHOSPHORYLASE COMPLEXED WITH 2-FLUOROADENOSINE TRICHOMONAS VAGINALIS ALPHA-BETA-ALPHA SANDWICH TRANSFERASE
Ref.: IDENTIFICATION OF A SUBVERSIVE SUBSTRATE OF TRICHOM VAGINALIS PURINE NUCLEOSIDE PHOSPHORYLASE AND THE C STRUCTURE OF THE ENZYME-SUBSTRATE COMPLEX. J.BIOL.CHEM. V. 280 22318 2005
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
2FA A:300;
Valid;
none;
submit data
285.232 C10 H12 F N5 O4 c1nc2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1Z34 2.4 Å EC: 2.4.2.1 CRYSTAL STRUCTURE OF TRICHOMONAS VAGINALIS PURINE NUCLEOSIDE PHOSPHORYLASE COMPLEXED WITH 2-FLUORO-2'-DEOXYADENOSINE TRICHOMONAS VAGINALIS ALPHA-BETA-ALPHA SANDWICH TRANSFERASE
Ref.: IDENTIFICATION OF A SUBVERSIVE SUBSTRATE OF TRICHOM VAGINALIS PURINE NUCLEOSIDE PHOSPHORYLASE AND THE C STRUCTURE OF THE ENZYME-SUBSTRATE COMPLEX. J.BIOL.CHEM. V. 280 22318 2005
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 18 families.
1 1Z35 - 2FA C10 H12 F N5 O4 c1nc2c(nc(....
2 1Z34 ic50 = 0.42 mM 2FD C10 H12 F N5 O3 c1nc2c(nc(....
3 1Z38 - NOS C10 H12 N4 O5 c1nc2c(n1[....
70% Homology Family (39)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 9 families.
1 1Z35 - 2FA C10 H12 F N5 O4 c1nc2c(nc(....
2 1Z34 ic50 = 0.42 mM 2FD C10 H12 F N5 O3 c1nc2c(nc(....
3 1Z38 - NOS C10 H12 N4 O5 c1nc2c(n1[....
4 1PR1 Ki = 5 uM FMB C10 H12 N4 O5 C1=Nc2c(n[....
5 1OUM - TAL C12 H16 N4 O4 Cc1c2c(ncn....
6 1PR2 - MDR C11 H14 N4 O3 Cc1c2c(ncn....
7 1PR5 Ki = 120 uM TBN C11 H14 N4 O4 c1cn(c2c1c....
8 1PKE - 2FD C10 H12 F N5 O3 c1nc2c(nc(....
9 1PR6 - XYA C10 H13 N5 O4 c1nc(c2c(n....
10 1PR0 - NOS C10 H12 N4 O5 c1nc2c(n1[....
11 1PK9 - 2FA C10 H12 F N5 O4 c1nc2c(nc(....
12 1OV6 - DBM C12 H16 N4 O4 Cc1c2c(ncn....
13 1PR4 - MTP C11 H14 N4 O4 S CSc1c2c(nc....
14 1PK7 - ADN C10 H13 N5 O4 c1nc(c2c(n....
15 1OVG - MDR C11 H14 N4 O3 Cc1c2c(ncn....
16 1OU4 - 6MP C6 H6 N4 Cc1c2c(nc[....
17 1OTY - 6MP C6 H6 N4 Cc1c2c(nc[....
18 3UT6 - FMC C10 H13 N5 O4 c1nc2c(c(n....
19 1PW7 - RAB C10 H13 N5 O4 c1nc(c2c(n....
20 1K9S - FM2 C11 H16 N5 O4 C[n+]1cnc2....
21 1A69 Ki = 5 uM FMB C10 H12 N4 O5 C1=Nc2c(n[....
22 1VHW - ADN C10 H13 N5 O4 c1nc(c2c(n....
23 5MX4 - HPA C5 H4 N4 O c1[nH]c2c(....
24 5MX6 - HPA C5 H4 N4 O c1[nH]c2c(....
25 5MX8 - HPA C5 H4 N4 O c1[nH]c2c(....
26 6F4X Kd = 10.7 uM FMC C10 H13 N5 O4 c1nc2c(c(n....
27 6F4W Kd = 2.95 uM FMC C10 H13 N5 O4 c1nc2c(c(n....
28 2AC7 - ADN C10 H13 N5 O4 c1nc(c2c(n....
29 3UAZ - NOS C10 H12 N4 O5 c1nc2c(n1[....
30 3UAY - ADN C10 H13 N5 O4 c1nc(c2c(n....
31 3UAX - NOS C10 H12 N4 O5 c1nc2c(n1[....
32 3UAW - ADN C10 H13 N5 O4 c1nc(c2c(n....
33 4DAO - ADE C5 H5 N5 c1[nH]c2c(....
34 4DA6 - GA2 C9 H13 N5 O4 c1nc2c(n1C....
35 4DA7 - AC2 C8 H11 N5 O3 c1nc2c(n1C....
36 4DAE - 6CR C10 H12 Cl N5 O4 c1nc2c(n1[....
37 4D9H - ADN C10 H13 N5 O4 c1nc(c2c(n....
38 4D8V - ADE C5 H5 N5 c1[nH]c2c(....
39 4DAB - HPA C5 H4 N4 O c1[nH]c2c(....
50% Homology Family (45)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 1Z35 - 2FA C10 H12 F N5 O4 c1nc2c(nc(....
2 1Z34 ic50 = 0.42 mM 2FD C10 H12 F N5 O3 c1nc2c(nc(....
3 1Z38 - NOS C10 H12 N4 O5 c1nc2c(n1[....
4 1PR1 Ki = 5 uM FMB C10 H12 N4 O5 C1=Nc2c(n[....
5 1OUM - TAL C12 H16 N4 O4 Cc1c2c(ncn....
6 1PR2 - MDR C11 H14 N4 O3 Cc1c2c(ncn....
7 1PR5 Ki = 120 uM TBN C11 H14 N4 O4 c1cn(c2c1c....
8 1PKE - 2FD C10 H12 F N5 O3 c1nc2c(nc(....
9 1PR6 - XYA C10 H13 N5 O4 c1nc(c2c(n....
10 1PR0 - NOS C10 H12 N4 O5 c1nc2c(n1[....
11 1PK9 - 2FA C10 H12 F N5 O4 c1nc2c(nc(....
12 1OV6 - DBM C12 H16 N4 O4 Cc1c2c(ncn....
13 1PR4 - MTP C11 H14 N4 O4 S CSc1c2c(nc....
14 1PK7 - ADN C10 H13 N5 O4 c1nc(c2c(n....
15 1OVG - MDR C11 H14 N4 O3 Cc1c2c(ncn....
16 1OU4 - 6MP C6 H6 N4 Cc1c2c(nc[....
17 1OTY - 6MP C6 H6 N4 Cc1c2c(nc[....
18 3UT6 - FMC C10 H13 N5 O4 c1nc2c(c(n....
19 1PW7 - RAB C10 H13 N5 O4 c1nc(c2c(n....
20 1K9S - FM2 C11 H16 N5 O4 C[n+]1cnc2....
21 1A69 Ki = 5 uM FMB C10 H12 N4 O5 C1=Nc2c(n[....
22 1VHW - ADN C10 H13 N5 O4 c1nc(c2c(n....
23 5MX4 - HPA C5 H4 N4 O c1[nH]c2c(....
24 5MX6 - HPA C5 H4 N4 O c1[nH]c2c(....
25 5MX8 - HPA C5 H4 N4 O c1[nH]c2c(....
26 6F4X Kd = 10.7 uM FMC C10 H13 N5 O4 c1nc2c(c(n....
27 6F4W Kd = 2.95 uM FMC C10 H13 N5 O4 c1nc2c(c(n....
28 1JDT - MTA C11 H15 N5 O3 S CSC[C@@H]1....
29 1JE1 - GMP C10 H13 N5 O5 c1nc2c(n1[....
30 1JDZ - FMB C10 H12 N4 O5 C1=Nc2c(n[....
31 2AC7 - ADN C10 H13 N5 O4 c1nc(c2c(n....
32 3UAZ - NOS C10 H12 N4 O5 c1nc2c(n1[....
33 3UAY - ADN C10 H13 N5 O4 c1nc(c2c(n....
34 3UAX - NOS C10 H12 N4 O5 c1nc2c(n1[....
35 3UAW - ADN C10 H13 N5 O4 c1nc(c2c(n....
36 1ODI Kd = 62 uM ADN C10 H13 N5 O4 c1nc(c2c(n....
37 1ODJ Kd = 80 uM GMP C10 H13 N5 O5 c1nc2c(n1[....
38 4DAO - ADE C5 H5 N5 c1[nH]c2c(....
39 4DA6 - GA2 C9 H13 N5 O4 c1nc2c(n1C....
40 4DA7 - AC2 C8 H11 N5 O3 c1nc2c(n1C....
41 4DAE - 6CR C10 H12 Cl N5 O4 c1nc2c(n1[....
42 4D9H - ADN C10 H13 N5 O4 c1nc(c2c(n....
43 4D8V - ADE C5 H5 N5 c1[nH]c2c(....
44 4DAB - HPA C5 H4 N4 O c1[nH]c2c(....
45 3U40 - ADN C10 H13 N5 O4 c1nc(c2c(n....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: 2FA; Similar ligands found: 64
No: Ligand ECFP6 Tc MDL keys Tc
1 2FA 1 1
2 JSQ 0.626667 0.866667
3 HFD 0.626667 0.866667
4 XYA 0.606557 0.924242
5 ADN 0.606557 0.924242
6 RAB 0.606557 0.924242
7 2FD 0.58209 0.914286
8 IVH 0.567568 0.805195
9 AVV 0.554217 0.844156
10 6CR 0.552239 0.955882
11 1DA 0.5 0.924242
12 EO7 0.5 0.741176
13 5N5 0.492537 0.895522
14 A4D 0.485294 0.895522
15 5CD 0.485294 0.880597
16 26A 0.478261 0.830986
17 MTA 0.472222 0.816901
18 EP4 0.464789 0.794521
19 MTP 0.463768 0.794521
20 6AD 0.458824 0.743902
21 DTA 0.458333 0.805556
22 M2T 0.458333 0.773333
23 6MD 0.457143 0.882353
24 AD3 0.450704 0.924242
25 AMP 0.447368 0.810811
26 LMS 0.447368 0.714286
27 A 0.447368 0.810811
28 3DH 0.44 0.816901
29 O02 0.435294 0.753086
30 ZAS 0.428571 0.783784
31 GJV 0.425 0.789474
32 AMP MG 0.423077 0.821918
33 SRA 0.423077 0.769231
34 6RE 0.423077 0.8
35 FTU 0.422535 0.969697
36 NFD 0.422018 0.831169
37 TBN 0.42029 0.909091
38 DSH 0.417722 0.786667
39 AOC 0.417722 0.842857
40 5AS 0.414634 0.693182
41 ADP 0.414634 0.813333
42 A2D 0.4125 0.813333
43 A3N 0.4125 0.857143
44 J7C 0.4125 0.810811
45 45A 0.4125 0.789474
46 ABM 0.4125 0.789474
47 APC 0.411765 0.782051
48 MZR 0.411765 0.797101
49 ERJ 0.410256 0.852941
50 AN2 0.409639 0.802632
51 S4M 0.407407 0.719512
52 7D7 0.405797 0.811594
53 MHZ 0.404762 0.710843
54 CA0 0.404762 0.792208
55 ADX 0.404762 0.73494
56 EKK 0.402778 0.940298
57 71V 0.402439 0.7625
58 BA3 0.402439 0.813333
59 MAO 0.402439 0.710843
60 AP2 0.402439 0.782051
61 A12 0.402439 0.782051
62 HEJ 0.4 0.813333
63 5X8 0.4 0.805556
64 ATP 0.4 0.813333
Similar Ligands (3D)
Ligand no: 1; Ligand: 2FA; Similar ligands found: 325
No: Ligand Similarity coefficient
1 GMP 0.9970
2 GNG 0.9824
3 FM1 0.9805
4 FMC 0.9804
5 FMB 0.9770
6 NOS 0.9755
7 IMH 0.9750
8 CL9 0.9749
9 NOC 0.9723
10 MDR 0.9705
11 ARJ 0.9703
12 5AD 0.9647
13 4UO 0.9644
14 5FD 0.9635
15 TAL 0.9616
16 PRH 0.9615
17 FM2 0.9610
18 3AD 0.9587
19 3D1 0.9586
20 DBM 0.9582
21 MG7 0.9551
22 HPR 0.9535
23 5ID 0.9533
24 IMG 0.9510
25 8OX 0.9509
26 8HG 0.9499
27 Y3J 0.9456
28 CFE 0.9456
29 13A 0.9445
30 PUR 0.9443
31 5F1 0.9442
32 AFX 0.9441
33 3BH 0.9441
34 9DI 0.9435
35 THM 0.9419
36 EKH 0.9395
37 RPP 0.9393
38 5NB 0.9386
39 RFZ 0.9383
40 5UD 0.9376
41 UA2 0.9363
42 MTM 0.9330
43 H7S 0.9305
44 DCF 0.9292
45 HO4 0.9277
46 5I5 0.9261
47 5BT 0.9258
48 XTS 0.9258
49 CDY 0.9255
50 MTH 0.9250
51 0DN 0.9241
52 DNB 0.9234
53 2QU 0.9222
54 NWW 0.9219
55 MTI 0.9217
56 CC5 0.9212
57 GA2 0.9206
58 3RP 0.9161
59 MCF 0.9161
60 X29 0.9139
61 ZYW 0.9129
62 B86 0.9111
63 5MD 0.9090
64 OUA 0.9089
65 3L1 0.9085
66 CTN 0.9084
67 PE2 0.9078
68 TO1 0.9075
69 B2L 0.9053
70 SA0 0.9048
71 AC2 0.9038
72 4L2 0.9028
73 NEO 0.9014
74 3DT 0.9011
75 AOJ 0.9006
76 ZJB 0.9006
77 Z16 0.9000
78 7CI 0.9000
79 LM7 0.8997
80 ZYV 0.8993
81 URI 0.8988
82 XYP XYP 0.8982
83 KF5 0.8981
84 EZN 0.8979
85 NWQ 0.8979
86 2TU 0.8972
87 A4V 0.8968
88 XIL 0.8959
89 XYP AHR 0.8952
90 DUR 0.8951
91 38B 0.8949
92 D1M 0.8948
93 XYP XDN 0.8945
94 92O 0.8945
95 XDL XYP 0.8939
96 O9Q 0.8938
97 DBS 0.8936
98 Z8B 0.8932
99 GPQ 0.8932
100 IXG 0.8932
101 6ZW 0.8927
102 GPU 0.8925
103 IM5 0.8922
104 DXK 0.8920
105 DK4 0.8919
106 XIF XYP 0.8915
107 AJ4 0.8913
108 Z2T 0.8913
109 XDN XYP 0.8912
110 ETV 0.8910
111 4OZ 0.8908
112 HBI 0.8901
113 XYP XIF 0.8898
114 Z15 0.8897
115 SGP 0.8896
116 DTE 0.8892
117 9CE 0.8886
118 GPK 0.8885
119 ACK 0.8885
120 KWB 0.8884
121 XYS AZI XYS 0.8883
122 DG 0.8880
123 NIR 0.8879
124 B4L 0.8871
125 TRP 0.8867
126 XYP XIM 0.8865
127 EXX 0.8860
128 Z57 0.8859
129 NEC 0.8857
130 5E5 0.8856
131 BVD 0.8856
132 XYS XYP 0.8855
133 ELH 0.8853
134 7VF 0.8851
135 5GP 0.8850
136 2JX 0.8849
137 VCE 0.8847
138 SGV 0.8846
139 ACE TRP 0.8838
140 XYP XYS 0.8838
141 VAO 0.8836
142 P2L 0.8830
143 SX3 0.8830
144 C0Y 0.8829
145 H4B 0.8822
146 57D 0.8820
147 3CA 0.8819
148 4GU 0.8817
149 LVY 0.8815
150 RVD 0.8810
151 BGC OXZ 0.8809
152 9UL 0.8808
153 TOP 0.8807
154 CTE 0.8805
155 CC6 0.8804
156 X2M 0.8804
157 1TD 0.8803
158 3QI 0.8801
159 RVC 0.8797
160 A4G 0.8794
161 3GX 0.8793
162 LU2 0.8792
163 5E4 0.8791
164 3WN 0.8789
165 3WO 0.8789
166 XYS XYS 0.8789
167 ZEB 0.8788
168 5V7 0.8788
169 L3L 0.8783
170 AVX 0.8782
171 0GA 0.8782
172 DS8 0.8780
173 NXB 0.8780
174 BIO 0.8777
175 KXN 0.8773
176 0SY 0.8771
177 MFR 0.8770
178 PVQ 0.8768
179 TR7 0.8766
180 145 0.8762
181 3GP 0.8762
182 ZSP 0.8761
183 4P8 0.8761
184 9FN 0.8760
185 0J4 0.8755
186 XEV 0.8754
187 7L4 0.8753
188 MYC 0.8753
189 Q4G 0.8750
190 8DA 0.8749
191 5NN 0.8748
192 BC3 0.8747
193 0J2 0.8745
194 DGP 0.8744
195 RVB 0.8744
196 ID8 0.8743
197 5JT 0.8743
198 TIA 0.8743
199 MPU 0.8740
200 5P7 0.8740
201 MIL 0.8739
202 Y70 0.8737
203 H2B 0.8732
204 QQX 0.8732
205 4K2 0.8731
206 6J3 0.8728
207 JAK 0.8725
208 M01 0.8725
209 3Y7 0.8724
210 QQY 0.8724
211 CQW 0.8720
212 1Q4 0.8719
213 GFE 0.8717
214 NEU 0.8717
215 KMP 0.8715
216 H70 0.8715
217 OUG 0.8707
218 JOH 0.8706
219 BBY 0.8705
220 DTR 0.8705
221 EXG 0.8705
222 Q11 0.8703
223 PVK 0.8703
224 6U5 0.8702
225 JO5 0.8701
226 7AP 0.8698
227 22L 0.8696
228 G 0.8696
229 0Q2 0.8694
230 THU 0.8693
231 PBQ 0.8691
232 4AB 0.8686
233 AGI 0.8685
234 PZ8 0.8685
235 96Z 0.8685
236 3WJ 0.8684
237 3JC 0.8683
238 88R 0.8682
239 2UD 0.8680
240 NIY 0.8679
241 B5A 0.8678
242 NWD 0.8676
243 1FL 0.8675
244 CUH 0.8674
245 MEX 0.8673
246 6TX 0.8672
247 CGW 0.8672
248 EXR 0.8669
249 AJ6 0.8664
250 2DL 0.8662
251 WCU 0.8660
252 AV4 0.8660
253 CMU 0.8660
254 64I 0.8659
255 8P3 0.8659
256 ER6 0.8657
257 C2M 0.8656
258 JMS 0.8655
259 Q9G 0.8655
260 2GD 0.8651
261 CJZ 0.8647
262 KMG 0.8645
263 IFM BGC 0.8644
264 EAT 0.8643
265 1KX 0.8642
266 PIR 0.8640
267 DIH 0.8638
268 092 0.8637
269 OUB 0.8635
270 MBY 0.8628
271 AGV 0.8627
272 5BX 0.8626
273 JMQ 0.8621
274 HVE 0.8621
275 38E 0.8620
276 MUK 0.8619
277 ITW 0.8619
278 DKZ 0.8618
279 56N 0.8617
280 BFS 0.8607
281 IMV 0.8605
282 B52 0.8604
283 0HY 0.8604
284 S0G 0.8604
285 AHR FUB 0.8603
286 LL1 0.8602
287 AZZ 0.8600
288 C0H 0.8600
289 0OK 0.8598
290 EAJ 0.8592
291 CX5 0.8591
292 6CG 0.8586
293 14Z 0.8584
294 39Z 0.8582
295 PNX 0.8580
296 DTK 0.8579
297 VBC 0.8578
298 QUE 0.8576
299 JF8 0.8576
300 94M 0.8573
301 XDI 0.8573
302 C4E 0.8572
303 BGC BGC 0.8570
304 Q2R 0.8567
305 TDI 0.8566
306 LOX XYP 0.8565
307 AMR 0.8564
308 C1Y 0.8560
309 B1T 0.8560
310 RR7 GLC 0.8556
311 EV2 0.8552
312 EF2 0.8551
313 M0N 0.8550
314 6OG 0.8548
315 NAR 0.8547
316 RE4 0.8545
317 6NZ 0.8543
318 BGC BMA 0.8537
319 EXL 0.8530
320 C4F 0.8529
321 BHM 0.8528
322 1KN 0.8528
323 B4O 0.8526
324 QNI 0.8516
325 IMK 0.8513
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1Z34; Ligand: 2FD; 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: 1z34.bio1) has 17 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 1Z34; Ligand: 2FD; Similar sites found with APoc: 1
This union binding pocket(no: 2) in the query (biounit: 1z34.bio1) has 17 residues
No: Leader PDB Ligand Sequence Similarity
1 4TXJ THM 15.3191
Pocket No.: 3; Query (leader) PDB : 1Z34; Ligand: 2FD; 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: 1z34.bio1) has 17 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 1Z34; Ligand: 2FD; 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: 1z34.bio1) has 17 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 1Z34; Ligand: 2FD; 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: 1z34.bio1) has 17 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 1Z34; Ligand: 2FD; 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: 1z34.bio1) has 17 residues
No: Leader PDB Ligand Sequence Similarity
APoc FAQ
Feedback