Receptor
PDB id Resolution Class Description Source Keywords
1OVG 2.2 Å EC: 2.4.2.1 M64V PNP +MEPDR ESCHERICHIA COLI PNP M64V MEPDR TRANSFERASE
Ref.: DESIGNER GENE THERAPY USING AN ESCHERICHIA COLI PUR NUCLEOSIDE PHOSPHORYLASE/PRODRUG SYSTEM. CHEM.BIOL. V. 10 1173 2003
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
MDR A:245;
B:246;
C:247;
Valid;
Valid;
Valid;
none;
none;
none;
submit data
250.254 C11 H14 N4 O3 Cc1c2...
PO4 A:248;
B:249;
C:250;
Invalid;
Invalid;
Invalid;
none;
none;
none;
submit data
94.971 O4 P [O-]P...
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: MDR; Similar ligands found: 18
No: Ligand ECFP6 Tc MDL keys Tc
1 MDR 1 1
2 3D1 0.645161 0.9375
3 3L1 0.645161 0.9375
4 5F1 0.507246 0.833333
5 CL9 0.492958 0.869565
6 2FD 0.486111 0.869565
7 D5M 0.467532 0.780822
8 DA 0.467532 0.780822
9 EXX 0.463768 0.848485
10 DAT 0.463415 0.783784
11 6MA 0.4625 0.794521
12 DOI 0.444444 0.780822
13 AS 0.443038 0.74026
14 DTP 0.44186 0.783784
15 DZ4 0.436782 0.763158
16 TAL 0.430556 0.78125
17 DBM 0.430556 0.78125
18 101 0.417722 0.780822
Similar Ligands (3D)
Ligand no: 1; Ligand: MDR; Similar ligands found: 374
No: Ligand Similarity coefficient
1 5FD 0.9838
2 ADN 0.9829
3 FMB 0.9820
4 FM1 0.9819
5 1DA 0.9814
6 GNG 0.9809
7 A 0.9805
8 NOS 0.9803
9 5N5 0.9800
10 5CD 0.9794
11 FMC 0.9789
12 TBN 0.9787
13 A4D 0.9781
14 9DI 0.9775
15 IMH 0.9755
16 THM 0.9713
17 2FA 0.9705
18 UA2 0.9691
19 XYA 0.9685
20 6CR 0.9684
21 5AD 0.9682
22 RAB 0.9676
23 NWW 0.9664
24 GMP 0.9661
25 5MD 0.9647
26 HPR 0.9633
27 PRH 0.9626
28 FM2 0.9618
29 Y3J 0.9608
30 3AD 0.9598
31 RPP 0.9597
32 0DN 0.9597
33 IMG 0.9583
34 PUR 0.9581
35 6MD 0.9565
36 3BH 0.9556
37 FTU 0.9544
38 CDY 0.9538
39 7D7 0.9533
40 EKH 0.9530
41 MTP 0.9528
42 MTA 0.9526
43 5ID 0.9514
44 5BT 0.9503
45 MCY 0.9493
46 AD3 0.9493
47 DUR 0.9489
48 NWQ 0.9486
49 MTM 0.9464
50 MTH 0.9464
51 AFX 0.9461
52 5UD 0.9460
53 5NB 0.9451
54 B86 0.9448
55 MG7 0.9440
56 MTI 0.9436
57 8OX 0.9416
58 SNI 0.9414
59 ID2 0.9397
60 DCF 0.9389
61 8HG 0.9388
62 DCZ 0.9385
63 CFE 0.9368
64 GA2 0.9361
65 URI 0.9359
66 5I5 0.9357
67 NOC 0.9354
68 ARJ 0.9354
69 DIH 0.9341
70 26A 0.9305
71 BZM 0.9274
72 XTS 0.9258
73 TR7 0.9250
74 CTN 0.9249
75 CTE 0.9245
76 CC5 0.9243
77 ZYV 0.9242
78 4UO 0.9238
79 NNR 0.9238
80 DNB 0.9235
81 H7S 0.9227
82 LLT 0.9223
83 3DT 0.9217
84 9UL 0.9213
85 GZV 0.9209
86 N8M 0.9202
87 ACE TRP 0.9200
88 TRP 0.9197
89 MZR 0.9196
90 A4V 0.9182
91 BC3 0.9170
92 TIZ 0.9168
93 HO4 0.9160
94 IM5 0.9157
95 TO1 0.9152
96 B5A 0.9148
97 DDU 0.9138
98 78U 0.9127
99 EP4 0.9125
100 KF5 0.9121
101 P2L 0.9117
102 RE4 0.9111
103 NEO 0.9104
104 2L2 0.9099
105 8DA 0.9095
106 LTN 0.9091
107 AC2 0.9088
108 38B 0.9086
109 NQ7 0.9082
110 PE2 0.9080
111 5JT 0.9073
112 96Z 0.9066
113 MPU 0.9063
114 THU 0.9062
115 DTE 0.9060
116 DBS 0.9058
117 3IL 0.9055
118 NEU 0.9053
119 X2M 0.9051
120 BIO 0.9044
121 TIA 0.9040
122 RNK 0.9034
123 CTD 0.9033
124 5GV 0.9028
125 4OG 0.9022
126 EXR 0.9014
127 Z8B 0.9013
128 5V7 0.9013
129 HBI 0.9010
130 WCU 0.9008
131 H4B 0.9005
132 EXG 0.9003
133 LDC 0.9003
134 EXL 0.8994
135 22L 0.8992
136 BDJ 0.8990
137 2L1 0.8990
138 AOJ 0.8988
139 2TU 0.8987
140 0GA 0.8986
141 BVD 0.8980
142 H2B 0.8978
143 13A 0.8978
144 NIY 0.8973
145 1Q4 0.8962
146 ZJB 0.8960
147 CUT 0.8959
148 ZIQ 0.8957
149 QQX 0.8956
150 DTR 0.8955
151 ETV 0.8948
152 AR3 0.8948
153 QQY 0.8946
154 ZAS 0.8945
155 M5H 0.8944
156 6J9 0.8944
157 UUA 0.8941
158 C4E 0.8941
159 92O 0.8939
160 PF1 0.8931
161 JA3 0.8928
162 3Y7 0.8925
163 KP2 0.8921
164 Q5M 0.8920
165 4Z9 0.8913
166 ALN 0.8908
167 69K 0.8908
168 4GU 0.8908
169 4AB 0.8906
170 C1Y 0.8906
171 ITW 0.8906
172 ZEZ 0.8903
173 Q9P 0.8900
174 NAL 0.8898
175 848 0.8898
176 G6P 0.8897
177 ARP 0.8894
178 RP1 0.8889
179 CMP 0.8889
180 1TD 0.8888
181 0J4 0.8887
182 I2E 0.8887
183 5P7 0.8886
184 ACK 0.8885
185 88R 0.8883
186 JGB 0.8882
187 0FR 0.8881
188 0QV 0.8880
189 SGP 0.8877
190 0J2 0.8874
191 QME 0.8871
192 C0H 0.8869
193 BB4 0.8864
194 RVD 0.8856
195 FWD 0.8855
196 DAH 0.8853
197 14Z 0.8852
198 RVE 0.8845
199 2J5 0.8843
200 M02 0.8842
201 ZON 0.8841
202 PIR 0.8840
203 SGV 0.8840
204 APS 0.8836
205 S0G 0.8834
206 7AP 0.8833
207 TDI 0.8829
208 7CI 0.8828
209 CUH 0.8823
210 4WF 0.8822
211 3IP 0.8822
212 DX6 0.8821
213 B41 0.8819
214 IOS 0.8819
215 XYP AHR 0.8814
216 3SU 0.8813
217 QMS 0.8812
218 NWD 0.8811
219 2UD 0.8804
220 C0W 0.8795
221 KWB 0.8793
222 CWD 0.8788
223 JYK 0.8785
224 AZZ 0.8785
225 0OP 0.8784
226 MFR 0.8782
227 DHZ 0.8781
228 Z17 0.8779
229 LL1 0.8779
230 JO5 0.8778
231 NXB 0.8775
232 6J3 0.8774
233 SY4 0.8773
234 EMU 0.8772
235 JF8 0.8769
236 1YO 0.8767
237 159 0.8767
238 9BF 0.8767
239 A18 0.8764
240 W29 0.8764
241 2KU 0.8762
242 3IB 0.8761
243 MXD 0.8761
244 HA6 0.8760
245 SYE 0.8758
246 6TX 0.8757
247 EYY 0.8751
248 A4G 0.8750
249 2P3 0.8750
250 BWD 0.8747
251 3GC 0.8747
252 Z25 0.8744
253 CMU 0.8742
254 0OO 0.8740
255 LTT 0.8740
256 CH8 0.8738
257 5WN 0.8738
258 3D8 0.8738
259 X6P 0.8738
260 QMR 0.8737
261 HHV 0.8734
262 BHS 0.8733
263 FCW 0.8733
264 ID8 0.8732
265 UL1 0.8731
266 MS0 0.8731
267 H35 0.8731
268 KYN 0.8730
269 M3Q 0.8730
270 4F0 0.8729
271 IAC 0.8729
272 YOF 0.8728
273 8XL 0.8728
274 ZEA 0.8727
275 AGV 0.8726
276 6U5 0.8725
277 MJ5 0.8725
278 OA1 0.8725
279 NEC 0.8725
280 EV2 0.8723
281 NVU 0.8723
282 2K8 0.8723
283 MBY 0.8719
284 ANU 0.8715
285 MQB 0.8714
286 IM4 0.8714
287 IOP 0.8711
288 3TC 0.8710
289 TCL 0.8708
290 EAJ 0.8706
291 E1N 0.8705
292 4R1 0.8705
293 JMQ 0.8705
294 TSR 0.8703
295 TH4 0.8697
296 NCV 0.8696
297 II4 0.8695
298 JOB 0.8691
299 BG6 0.8691
300 JY2 0.8690
301 54X 0.8690
302 MMS 0.8688
303 MEX 0.8688
304 FPL 0.8687
305 3VW 0.8686
306 IWD 0.8685
307 M0N 0.8684
308 0XR 0.8682
309 9B3 0.8681
310 5BX 0.8680
311 HO6 0.8680
312 5E4 0.8675
313 VIB 0.8675
314 PMM 0.8673
315 3AK 0.8673
316 CCV 0.8670
317 B52 0.8669
318 BZQ 0.8664
319 EYM 0.8663
320 YUG 0.8661
321 YF3 0.8656
322 YIH 0.8651
323 1KX 0.8649
324 EYA 0.8648
325 L21 0.8644
326 AMP 0.8641
327 CHQ 0.8640
328 8Y7 0.8639
329 GXG 0.8639
330 5O5 0.8634
331 LVY 0.8632
332 A7M 0.8632
333 XXX 0.8628
334 1QP 0.8626
335 11X 0.8625
336 F91 0.8625
337 ASE 0.8624
338 CUQ 0.8623
339 ZYW 0.8622
340 CWP 0.8620
341 NPA 0.8616
342 IQW 0.8613
343 94M 0.8612
344 B61 0.8611
345 1VK 0.8610
346 AUV 0.8603
347 AX8 0.8603
348 PQT 0.8598
349 0HY 0.8598
350 S7D 0.8593
351 0J5 0.8592
352 FB4 0.8592
353 ENG 0.8581
354 LP8 0.8580
355 4E5 0.8579
356 HWH 0.8577
357 2N0 0.8575
358 S7G 0.8573
359 Q0K 0.8572
360 TI7 0.8564
361 6C9 0.8559
362 30G 0.8558
363 7PJ 0.8554
364 CJZ 0.8553
365 Y70 0.8547
366 GXD 0.8544
367 6EL 0.8544
368 QNI 0.8543
369 109 0.8538
370 9AA 0.8536
371 22F 0.8535
372 A7Q 0.8516
373 EYJ 0.8511
374 HWD 0.8509
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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