Receptor
PDB id Resolution Class Description Source Keywords
1a69 2.1 Å EC: 2.4.2.1 PURINE NUCLEOSIDE PHOSPHORYLASE IN COMPLEX WITH FORMYCIN B A SULPHATE (PHOSPHATE) ESCHERICHIA COLI GLYCOSYLTRANSFERASE PURINE NUCLEOSIDE PHOSPHORYLASE TRANSF
Ref.: CRYSTAL STRUCTURE OF THE TERNARY COMPLEX OF E. COLI NUCLEOSIDE PHOSPHORYLASE WITH FORMYCIN B, A STRUCTU ANALOGUE OF THE SUBSTRATE INOSINE, AND PHOSPHATE (S AT 2.1 A RESOLUTION. J.MOL.BIOL. V. 280 153 1998
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
FMB A:240;
B:240;
C:240;
Valid;
Valid;
Valid;
none;
none;
none;
Ki = 5 uM
268.226 C10 H12 N4 O5 C1=Nc...
SO4 A:239;
B:239;
C:239;
Invalid;
Invalid;
Invalid;
none;
none;
none;
submit data
96.063 O4 S [O-]S...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1A69 2.1 Å EC: 2.4.2.1 PURINE NUCLEOSIDE PHOSPHORYLASE IN COMPLEX WITH FORMYCIN B A SULPHATE (PHOSPHATE) ESCHERICHIA COLI GLYCOSYLTRANSFERASE PURINE NUCLEOSIDE PHOSPHORYLASE TRANSF
Ref.: CRYSTAL STRUCTURE OF THE TERNARY COMPLEX OF E. COLI NUCLEOSIDE PHOSPHORYLASE WITH FORMYCIN B, A STRUCTU ANALOGUE OF THE SUBSTRATE INOSINE, AND PHOSPHATE (S AT 2.1 A RESOLUTION. J.MOL.BIOL. V. 280 153 1998
Members (18)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 18 families.
1 1PR1 Ki = 5 uM FMB C10 H12 N4 O5 C1=Nc2c(n[....
2 1OUM - TAL C12 H16 N4 O4 Cc1c2c(ncn....
3 1PR2 - MDR C11 H14 N4 O3 Cc1c2c(ncn....
4 1PR5 Ki = 120 uM TBN C11 H14 N4 O4 c1cn(c2c1c....
5 1PKE - 2FD C10 H12 F N5 O3 c1nc2c(nc(....
6 1PR6 - XYA C10 H13 N5 O4 c1nc(c2c(n....
7 1PR0 - NOS C10 H12 N4 O5 c1nc2c(n1[....
8 1PK9 - 2FA C10 H12 F N5 O4 c1nc2c(nc(....
9 1OV6 - DBM C12 H16 N4 O4 Cc1c2c(ncn....
10 1PR4 - MTP C11 H14 N4 O4 S CSc1c2c(nc....
11 1PK7 - ADN C10 H13 N5 O4 c1nc(c2c(n....
12 1OVG - MDR C11 H14 N4 O3 Cc1c2c(ncn....
13 1OU4 - 6MP C6 H6 N4 Cc1c2c(nc[....
14 1OTY - 6MP C6 H6 N4 Cc1c2c(nc[....
15 3UT6 - FMC C10 H13 N5 O4 c1nc2c(c(n....
16 1PW7 - RAB C10 H13 N5 O4 c1nc(c2c(n....
17 1K9S - FM2 C11 H16 N5 O4 C[n+]1cnc2....
18 1A69 Ki = 5 uM FMB C10 H12 N4 O5 C1=Nc2c(n[....
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: FMB; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 FMB 1 1
2 9DI 0.492958 0.916667
Similar Ligands (3D)
Ligand no: 1; Ligand: FMB; Similar ligands found: 343
No: Ligand Similarity coefficient
1 ADN 0.9983
2 NOS 0.9974
3 TBN 0.9970
4 IMH 0.9963
5 FMC 0.9956
6 FM1 0.9946
7 XYA 0.9852
8 1DA 0.9848
9 A 0.9839
10 5FD 0.9830
11 AD3 0.9829
12 MDR 0.9820
13 5AD 0.9809
14 A4D 0.9803
15 TAL 0.9802
16 GMP 0.9801
17 FM2 0.9794
18 2FA 0.9770
19 PRH 0.9743
20 MTA 0.9735
21 3D1 0.9716
22 NOC 0.9714
23 ARJ 0.9714
24 RAB 0.9713
25 HPR 0.9710
26 MTP 0.9704
27 3BH 0.9701
28 DBM 0.9679
29 6CR 0.9674
30 NWW 0.9661
31 2FD 0.9653
32 SNI 0.9647
33 MTM 0.9631
34 PUR 0.9613
35 GNG 0.9603
36 8OX 0.9601
37 4UO 0.9598
38 5N5 0.9598
39 5ID 0.9597
40 6MD 0.9581
41 5UD 0.9581
42 RPP 0.9575
43 IMG 0.9563
44 MTH 0.9559
45 5CD 0.9553
46 CFE 0.9522
47 EKH 0.9500
48 7D7 0.9496
49 FTU 0.9491
50 NWQ 0.9486
51 26A 0.9482
52 3AD 0.9481
53 THM 0.9469
54 MTI 0.9462
55 UA2 0.9419
56 Y3J 0.9418
57 CL9 0.9412
58 DNB 0.9401
59 URI 0.9395
60 CTN 0.9394
61 5F1 0.9380
62 0DN 0.9378
63 5NB 0.9363
64 DCF 0.9346
65 MCY 0.9345
66 AFX 0.9343
67 RFZ 0.9332
68 B86 0.9332
69 13A 0.9320
70 5I5 0.9316
71 5BT 0.9304
72 5MD 0.9288
73 MZR 0.9283
74 ID2 0.9273
75 38B 0.9254
76 DCZ 0.9251
77 MG7 0.9234
78 MCF 0.9226
79 CC5 0.9218
80 NEO 0.9217
81 DUR 0.9217
82 H7S 0.9213
83 8HG 0.9205
84 I5A 0.9204
85 N8M 0.9193
86 EP4 0.9170
87 GA2 0.9156
88 QQY 0.9142
89 Z8B 0.9134
90 5AE 0.9124
91 PIR 0.9118
92 KF5 0.9105
93 3L1 0.9100
94 2TU 0.9098
95 CDY 0.9096
96 TO1 0.9083
97 EXX 0.9075
98 7CI 0.9061
99 RVD 0.9058
100 ZAS 0.9054
101 NQ7 0.9053
102 CTD 0.9052
103 92O 0.9048
104 UUA 0.9044
105 DIH 0.9043
106 ACK 0.9032
107 JVQ 0.9026
108 QQX 0.9025
109 XTS 0.9024
110 LLT 0.9019
111 THU 0.9009
112 XYP XYS 0.9006
113 TIZ 0.8998
114 6J3 0.8996
115 HO4 0.8993
116 JA3 0.8990
117 TIA 0.8988
118 NEC 0.8986
119 HBI 0.8980
120 DBS 0.8978
121 BVD 0.8977
122 3DH 0.8976
123 RBV 0.8974
124 8DA 0.8973
125 PE2 0.8973
126 3DT 0.8969
127 P2L 0.8966
128 XYP XYP 0.8964
129 ID8 0.8964
130 MEX 0.8963
131 ACE TRP 0.8962
132 NEU 0.8962
133 X2M 0.8961
134 TLF 0.8960
135 ZIQ 0.8957
136 XYS XYP 0.8955
137 RVB 0.8950
138 C1Y 0.8945
139 9UL 0.8942
140 ZJB 0.8938
141 5JT 0.8937
142 ZYV 0.8932
143 ZEB 0.8928
144 MPU 0.8926
145 A4V 0.8922
146 0GA 0.8911
147 CTE 0.8909
148 WCU 0.8905
149 TRP 0.8902
150 H4B 0.8899
151 B5A 0.8897
152 DS8 0.8896
153 NNR 0.8895
154 XYP XDN 0.8895
155 AOJ 0.8890
156 5BX 0.8888
157 TCL 0.8887
158 XIF XYP 0.8878
159 SGP 0.8877
160 WL3 0.8876
161 2L2 0.8870
162 5P7 0.8868
163 TR7 0.8868
164 H2B 0.8863
165 XYS XYS 0.8857
166 EAJ 0.8856
167 DDU 0.8855
168 AMP 0.8845
169 2J5 0.8842
170 JF8 0.8837
171 VCE 0.8837
172 W29 0.8834
173 JO5 0.8831
174 TDI 0.8830
175 BDJ 0.8827
176 IM5 0.8822
177 M0N 0.8818
178 KP2 0.8817
179 4AB 0.8816
180 22L 0.8815
181 5E4 0.8814
182 B1T 0.8813
183 GLC IFM 0.8812
184 XDN XYP 0.8810
185 FWD 0.8809
186 ANU 0.8808
187 Q9P 0.8808
188 5V7 0.8807
189 78U 0.8807
190 XYP AHR 0.8802
191 2L1 0.8801
192 BGC BMA 0.8800
193 XYP XIF 0.8800
194 ZSP 0.8797
195 CJZ 0.8794
196 DTE 0.8784
197 Z17 0.8782
198 DHZ 0.8780
199 X29 0.8778
200 CUT 0.8775
201 0J4 0.8773
202 ALN 0.8773
203 4GU 0.8772
204 JMQ 0.8771
205 A4G 0.8769
206 IM4 0.8767
207 B21 0.8763
208 1ZC 0.8762
209 C0H 0.8760
210 LTN 0.8758
211 CQW 0.8758
212 0HY 0.8757
213 NIY 0.8755
214 TH4 0.8755
215 ITW 0.8754
216 96Z 0.8753
217 885 0.8750
218 RR7 GLC 0.8747
219 DBQ 0.8747
220 848 0.8744
221 PF1 0.8743
222 HHV 0.8741
223 BC3 0.8741
224 2AM 0.8740
225 WS6 0.8740
226 M77 0.8735
227 EF2 0.8732
228 M01 0.8732
229 CUH 0.8731
230 X6P 0.8730
231 7D1 MAN 0.8729
232 M02 0.8729
233 TI7 0.8727
234 S0G 0.8726
235 MJ5 0.8722
236 BIO 0.8721
237 LVY 0.8721
238 88R 0.8719
239 17C 0.8718
240 EXG 0.8717
241 Z15 0.8716
242 1A5 0.8716
243 AUV 0.8715
244 3Y7 0.8715
245 TCC 0.8714
246 14Z 0.8713
247 YUG 0.8713
248 MAN IFM 0.8709
249 LL1 0.8708
250 4K2 0.8708
251 M5H 0.8708
252 BNY 0.8707
253 MBY 0.8706
254 EXR 0.8706
255 IMP 0.8706
256 7AP 0.8705
257 4OG 0.8704
258 RVC 0.8702
259 2DL 0.8701
260 3IP 0.8697
261 KUP 0.8696
262 DGO MAN 0.8696
263 BGC GLC 0.8694
264 1SF 0.8692
265 EXL 0.8691
266 DKZ 0.8690
267 145 0.8686
268 51Y 0.8681
269 BMA BMA 0.8681
270 AGV 0.8679
271 CMU 0.8679
272 FB4 0.8677
273 GDQ GLC 0.8677
274 3D8 0.8676
275 DKX 0.8674
276 AX8 0.8671
277 CJB 0.8670
278 16Z 0.8668
279 KYN 0.8667
280 3AK 0.8666
281 A3N 0.8662
282 DTR 0.8661
283 6EL 0.8658
284 A7M 0.8657
285 N8Z 0.8656
286 6J9 0.8655
287 GPK 0.8655
288 38E 0.8655
289 DK4 0.8651
290 E1N 0.8650
291 QME 0.8650
292 0QV 0.8648
293 N1Y 0.8643
294 ZEZ 0.8642
295 IMQ 0.8641
296 BHS 0.8639
297 2GD 0.8638
298 Y70 0.8633
299 GLC 7LQ 0.8632
300 28A 0.8632
301 GPQ 0.8631
302 NIR 0.8630
303 A6H 0.8621
304 Z57 0.8621
305 QNI 0.8617
306 FPL 0.8616
307 RPN 0.8615
308 GLC DMJ 0.8612
309 4E5 0.8608
310 4NR 0.8607
311 CH8 0.8604
312 HVE 0.8601
313 3VW 0.8601
314 0OY 0.8600
315 A4B 0.8600
316 4F0 0.8598
317 DAH 0.8598
318 9PL 0.8598
319 9B3 0.8589
320 9CE 0.8588
321 SX3 0.8585
322 1VK 0.8584
323 IMB 0.8583
324 WVV 0.8581
325 4WF 0.8578
326 GPU 0.8577
327 DIF 0.8574
328 PVQ 0.8566
329 7NU 0.8566
330 A4Q 0.8565
331 BP6 0.8562
332 56N 0.8557
333 A4N 0.8557
334 TGW 0.8556
335 YIP 0.8551
336 Q0K 0.8549
337 SLY 0.8547
338 EMU 0.8538
339 3CA 0.8534
340 AOC 0.8532
341 5S9 0.8528
342 NWD 0.8522
343 MAN G63 0.8504
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1A69; Ligand: FMB; Similar sites found with APoc: 1
This union binding pocket(no: 1) in the query (biounit: 1a69.bio1) has 109 residues
No: Leader PDB Ligand Sequence Similarity
1 3KVY R2B 34.874
Pocket No.: 2; Query (leader) PDB : 1A69; Ligand: FMB; 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: 1a69.bio1) has 109 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 1A69; Ligand: FMB; Similar sites found with APoc: 1
This union binding pocket(no: 3) in the query (biounit: 1a69.bio1) has 108 residues
No: Leader PDB Ligand Sequence Similarity
1 3KVY R2B 34.874
Pocket No.: 4; Query (leader) PDB : 1A69; Ligand: FMB; 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: 1a69.bio1) has 108 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 1A69; Ligand: FMB; 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: 1a69.bio1) has 107 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 1A69; Ligand: FMB; 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: 1a69.bio1) has 107 residues
No: Leader PDB Ligand Sequence Similarity
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