Receptor
PDB id Resolution Class Description Source Keywords
4DA6 1.7 Å EC: 2.4.2.1 CRYSTAL STRUCTURE OF THE HEXAMERIC PURINE NUCLEOSIDE PHOSPHO FROM BACILLUS SUBTILIS IN COMPLEX WITH GANCICLOVIR BACILLUS SUBTILIS PHOSPHORYLASE/HYDROLASE-LIKE TRANSFERASE
Ref.: INSIGHTS INTO PHOSPHATE COOPERATIVITY AND INFLUENCE SUBSTRATE MODIFICATIONS ON BINDING AND CATALYSIS OF HEXAMERIC PURINE NUCLEOSIDE PHOSPHORYLASES. PLOS ONE V. 7 44282 2012
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CL A:304;
A:305;
A:306;
A:307;
A:308;
 Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
none;
 submit data
35.453 Cl [Cl-]
DMS A:302;
 Invalid;
 none;
 submit data
78.133 C2 H6 O S CS(=O...
GA2 A:301;
 Valid;
 none;
 submit data
255.231 C9 H13 N5 O4 c1nc2...
GOL A:303;
 Invalid;
 none;
 submit data
92.094 C3 H8 O3 C(C(C...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4DA6 1.7 Å EC: 2.4.2.1 CRYSTAL STRUCTURE OF THE HEXAMERIC PURINE NUCLEOSIDE PHOSPHO FROM BACILLUS SUBTILIS IN COMPLEX WITH GANCICLOVIR BACILLUS SUBTILIS PHOSPHORYLASE/HYDROLASE-LIKE TRANSFERASE
Ref.: INSIGHTS INTO PHOSPHATE COOPERATIVITY AND INFLUENCE SUBSTRATE MODIFICATIONS ON BINDING AND CATALYSIS OF HEXAMERIC PURINE NUCLEOSIDE PHOSPHORYLASES. PLOS ONE V. 7 44282 2012
Members (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 18 families.
1 4DAO - ADE C5 H5 N5 c1[nH]c2c(....
2 4DA6 - GA2 C9 H13 N5 O4 c1nc2c(n1C....
3 4DA7 - AC2 C8 H11 N5 O3 c1nc2c(n1C....
4 4DAE - 6CR C10 H12 Cl N5 O4 c1nc2c(n1[....
5 4D9H - ADN C10 H13 N5 O4 c1nc(c2c(n....
6 4D8V - ADE C5 H5 N5 c1[nH]c2c(....
7 4DAB - HPA C5 H4 N4 O c1[nH]c2c(....
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: GA2; Similar ligands found: 11
No: Ligand ECFP6 Tc MDL keys Tc
1 GA2 1 1
2 AC2 0.634921 0.9
3 PE2 0.59375 0.898551
4 TXC 0.519481 0.824324
5 6MS 0.472973 0.734177
6 45T 0.469136 0.797468
7 HA1 0.466667 0.7125
8 3L6 0.455696 0.725
9 9YP 0.433735 0.820513
10 3L4 0.413793 0.756098
11 3QF 0.411765 0.7125
Similar Ligands (3D)
Ligand no: 1; Ligand: GA2; Similar ligands found: 401
No: Ligand Similarity coefficient
1 2FD 0.9617
2 8HG 0.9414
3 MDR 0.9361
4 GNG 0.9358
5 CL9 0.9319
6 5F1 0.9318
7 BC3 0.9305
8 NOS 0.9258
9 FER 0.9251
10 B5A 0.9249
11 GMP 0.9245
12 57D 0.9240
13 3JC 0.9228
14 ZEA 0.9227
15 O9Q 0.9218
16 IMH 0.9212
17 2FA 0.9206
18 CDY 0.9186
19 SNI 0.9185
20 CTE 0.9177
21 DE7 0.9173
22 HWH 0.9171
23 ADN 0.9162
24 FMB 0.9156
25 3D1 0.9153
26 DCF 0.9150
27 6CR 0.9147
28 UA2 0.9145
29 IM5 0.9134
30 6ZW 0.9132
31 2QV 0.9128
32 5V7 0.9116
33 5AD 0.9115
34 DIH 0.9112
35 XTS 0.9111
36 ASE 0.9108
37 3L1 0.9105
38 0SY 0.9102
39 C4E 0.9101
40 7AP 0.9100
41 HBI 0.9095
42 1Q4 0.9094
43 2QU 0.9086
44 ZIP 0.9086
45 96Z 0.9081
46 BIO 0.9080
47 G6P 0.9080
48 FMC 0.9078
49 ZEZ 0.9076
50 X0T 0.9074
51 12R 0.9072
52 NEO 0.9070
53 NIY 0.9069
54 BB4 0.9066
55 XYA 0.9066
56 CFE 0.9064
57 PMM 0.9056
58 5MD 0.9054
59 5NN 0.9051
60 4UO 0.9050
61 ZSP 0.9047
62 CMU 0.9046
63 5E5 0.9038
64 2L2 0.9038
65 GJK 0.9037
66 NAR 0.9036
67 4VT 0.9035
68 NW1 0.9026
69 5B2 0.9025
70 DBQ 0.9025
71 IMG 0.9023
72 EMU 0.9023
73 FM1 0.9021
74 DXK 0.9017
75 AGI 0.9017
76 NXB 0.9016
77 H2B 0.9016
78 H4B 0.9015
79 A4V 0.9015
80 IOP 0.9015
81 TRP 0.9010
82 BG6 0.9010
83 O9Z 0.9007
84 2UD 0.9004
85 MPU 0.9003
86 9E3 0.9002
87 4AB 0.9001
88 MFR 0.9001
89 C1Y 0.8996
90 NEU 0.8995
91 MCY 0.8994
92 9F8 0.8993
93 THM 0.8993
94 ML1 0.8993
95 KF5 0.8993
96 39Z 0.8990
97 8DA 0.8986
98 6MD 0.8982
99 KLV 0.8981
100 PMP 0.8980
101 3GX 0.8980
102 13A 0.8980
103 NAL 0.8970
104 LI4 0.8969
105 92O 0.8966
106 AD3 0.8963
107 DBS 0.8957
108 DT7 0.8956
109 NWD 0.8951
110 TBN 0.8950
111 PLP 0.8950
112 F40 0.8945
113 MUX 0.8944
114 3BH 0.8939
115 3RP 0.8937
116 JY2 0.8935
117 6GP 0.8933
118 3D8 0.8931
119 MG7 0.8930
120 B4L 0.8928
121 78P 0.8928
122 3WO 0.8927
123 3WN 0.8927
124 5FD 0.8927
125 RAB 0.8923
126 TAL 0.8921
127 CPW 0.8918
128 8Y7 0.8918
129 22T 0.8913
130 L21 0.8911
131 A4D 0.8909
132 CC5 0.8906
133 UAY 0.8905
134 3IL 0.8905
135 5N5 0.8903
136 5I5 0.8903
137 5CD 0.8902
138 ARP 0.8901
139 LTN 0.8901
140 5ER 0.8901
141 EXG 0.8900
142 3D3 0.8895
143 PVQ 0.8893
144 HFT 0.8893
145 CMG 0.8891
146 1DA 0.8887
147 7PJ 0.8886
148 0DN 0.8886
149 9DI 0.8886
150 ZYC 0.8886
151 R4E 0.8885
152 5WS 0.8881
153 B61 0.8881
154 QUE 0.8881
155 A 0.8880
156 SCT 0.8880
157 9BF 0.8880
158 5ID 0.8878
159 QS4 0.8875
160 LLT 0.8874
161 WA2 0.8874
162 P4L 0.8874
163 DBM 0.8873
164 5P7 0.8873
165 EXR 0.8873
166 6XC 0.8871
167 PVK 0.8870
168 HA6 0.8870
169 CHQ 0.8869
170 H35 0.8866
171 X04 0.8865
172 BVD 0.8865
173 QUB 0.8864
174 6HP 0.8864
175 YE7 0.8863
176 4Z9 0.8859
177 ACE TRP 0.8859
178 MTA 0.8858
179 X2M 0.8857
180 1QV 0.8855
181 AX5 0.8853
182 B86 0.8852
183 WG8 0.8852
184 2K8 0.8851
185 AUY 0.8850
186 RGG 0.8850
187 PXP 0.8847
188 M6D 0.8847
189 ONZ 0.8842
190 38E 0.8841
191 F5C 0.8840
192 RE4 0.8840
193 TDI 0.8839
194 CG 0.8837
195 RPP 0.8835
196 ITW 0.8833
197 FM2 0.8832
198 Q5M 0.8832
199 CG8 0.8832
200 FNA 0.8831
201 5NB 0.8831
202 PRH 0.8825
203 M1D 0.8824
204 GO8 0.8824
205 DTR 0.8823
206 M6P 0.8821
207 MTH 0.8820
208 BHS 0.8819
209 NQ7 0.8817
210 NOC 0.8817
211 JY4 0.8816
212 6DQ 0.8814
213 8OX 0.8813
214 MTP 0.8811
215 ID2 0.8811
216 SGV 0.8808
217 G30 0.8808
218 GZV 0.8807
219 3DT 0.8806
220 3AD 0.8806
221 SGP 0.8805
222 L3L 0.8803
223 UQ1 0.8803
224 4Y2 0.8803
225 5WN 0.8801
226 5BT 0.8800
227 I2E 0.8800
228 5P3 0.8797
229 GWD 0.8793
230 56N 0.8792
231 MYC 0.8791
232 AZY 0.8791
233 KWB 0.8790
234 FY8 0.8790
235 DHC 0.8789
236 MTM 0.8788
237 0H5 0.8787
238 OUB 0.8786
239 CCV 0.8783
240 SYE 0.8780
241 78U 0.8777
242 ARJ 0.8777
243 YE6 0.8776
244 JHY 0.8775
245 0J5 0.8775
246 1ZC 0.8774
247 MTI 0.8774
248 NPL 0.8774
249 2JK 0.8772
250 7PS 0.8772
251 AX8 0.8769
252 MBP 0.8769
253 SG2 0.8767
254 9UL 0.8766
255 88R 0.8765
256 F9W 0.8756
257 Z25 0.8754
258 0FR 0.8753
259 C4F 0.8753
260 3IB 0.8753
261 108 0.8750
262 7ZC 0.8750
263 OX2 0.8750
264 N2M 0.8748
265 RNK 0.8747
266 HPR 0.8746
267 XYP XIF 0.8746
268 XIF XYP 0.8746
269 7GP 0.8744
270 4WF 0.8743
271 26A 0.8741
272 F01 0.8740
273 HMD 0.8740
274 AOJ 0.8736
275 FWD 0.8735
276 FTU 0.8733
277 MYI 0.8732
278 5UD 0.8727
279 PLR 0.8726
280 3Y7 0.8725
281 EMF 0.8723
282 NAB 0.8721
283 ZON 0.8719
284 8P3 0.8719
285 9PP 0.8718
286 EV2 0.8717
287 C9M 0.8715
288 S7D 0.8708
289 IL5 0.8708
290 2KU 0.8708
291 FF2 0.8706
292 EYY 0.8705
293 QIF 0.8705
294 IMK 0.8700
295 3SU 0.8699
296 ML2 0.8697
297 2L1 0.8696
298 GI1 0.8695
299 MUK 0.8694
300 2P3 0.8694
301 4R1 0.8694
302 2LW 0.8690
303 TO1 0.8689
304 CWD 0.8689
305 MXD 0.8688
306 7D7 0.8688
307 EKH 0.8686
308 CJZ 0.8685
309 5AV 0.8685
310 4F0 0.8682
311 JXK 0.8680
312 JYE 0.8679
313 M3Q 0.8679
314 64F 0.8676
315 3AK 0.8676
316 FT6 0.8675
317 LL1 0.8675
318 HO4 0.8675
319 BWD 0.8674
320 ET0 0.8672
321 QMS 0.8671
322 UN4 0.8671
323 C0W 0.8668
324 IAC 0.8666
325 5WT 0.8666
326 3WK 0.8666
327 EXX 0.8666
328 NWW 0.8663
329 WLH 0.8659
330 TH1 0.8656
331 NTF 0.8654
332 RFZ 0.8653
333 TU0 0.8652
334 DT9 0.8651
335 MQB 0.8650
336 BDI 0.8648
337 APQ 0.8647
338 C8Z 0.8645
339 JMQ 0.8642
340 NIP 0.8640
341 UX0 0.8640
342 FSU 0.8639
343 2SX 0.8637
344 50Q 0.8636
345 C0Y 0.8636
346 5XK 0.8636
347 5BX 0.8633
348 RUG 0.8631
349 IOS 0.8631
350 AOY 0.8631
351 AH9 0.8630
352 EVO 0.8628
353 NPA 0.8626
354 MUR 0.8626
355 XDL XYP 0.8625
356 YX1 0.8625
357 D87 0.8625
358 JWS 0.8623
359 FNT 0.8622
360 43O 0.8622
361 XYS XYP 0.8622
362 DUR 0.8619
363 NCV 0.8616
364 E9S 0.8613
365 TMG 0.8613
366 GXG 0.8612
367 AZZ 0.8612
368 LVY 0.8612
369 CZ0 0.8611
370 GLP 0.8609
371 KY3 0.8608
372 B0K 0.8607
373 DAH 0.8607
374 BGP 0.8606
375 S7P 0.8605
376 0QV 0.8599
377 LLG 0.8595
378 5M2 0.8595
379 H70 0.8588
380 4MX 0.8588
381 EYA 0.8588
382 6U5 0.8581
383 9GP 0.8576
384 2LT 0.8575
385 5E4 0.8573
386 PW1 0.8573
387 EYM 0.8572
388 VYM 0.8564
389 SCE 0.8562
390 CHJ 0.8559
391 XDN XYP 0.8558
392 M01 0.8557
393 6Q3 0.8557
394 KTW 0.8555
395 XYP AHR 0.8548
396 CNI 0.8543
397 DNQ 0.8535
398 EMO 0.8521
399 9B3 0.8521
400 B1T 0.8520
401 YIH 0.8513
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4DA6; Ligand: GA2; 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: 4da6.bio1) has 20 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 4DA6; Ligand: GA2; 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: 4da6.bio1) has 20 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 4DA6; Ligand: GA2; 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: 4da6.bio1) has 20 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 4DA6; Ligand: GA2; 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: 4da6.bio1) has 20 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 4DA6; Ligand: GA2; 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: 4da6.bio1) has 20 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 4DA6; Ligand: GA2; 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: 4da6.bio1) has 20 residues
No: Leader PDB Ligand Sequence Similarity
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