Receptor
PDB id Resolution Class Description Source Keywords
1KRM 2.5 Å EC: 3.5.4.4 CRYSTAL STRUCTURE OF BOVINE ADENOSINE DEAMINASE COMPLEXED WI HYDROXYL-1,6-DIHYDROPURINE RIBOSIDE BOS TAURUS ADENOSINE DEAMINASE HYDROLASE
Ref.: STRUCTURE OF BOVINE ADENOSINE DEAMINASE COMPLEXED W 6-HYDROXY-1,6-DIHYDROPURINE RIBOSIDE. ACTA CRYSTALLOGR.,SECT.D V. 59 299 2003
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
PRH A:401;
 Valid;
 none;
 submit data
271.25 C10 H15 N4 O5 c1[nH...
ZN A:501;
 Part of Protein;
 none;
 submit data
65.409 Zn [Zn+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1O5R 2.35 Å EC: 3.5.4.4 CRYSTAL STRUCTURE OF ADENOSINE DEAMINASE COMPLEXED WITH A PO INHIBITOR BOS TAURUS BETA BARREL ZINC HYDROLASE
Ref.: STRUCTURE-BASED DESIGN, SYNTHESIS, AND STRUCTURE-AC RELATIONSHIP STUDIES OF NOVEL NON-NUCLEOSIDE ADENOS DEAMINASE INHIBITORS J.MED.CHEM. V. 47 3730 2004
Members (12)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 1KRM - PRH C10 H15 N4 O5 c1[nH+]c2c....
2 1QXL Ki = 11 nM FR8 C27 H31 N5 O3 c1ccc(cc1)....
3 1UML Ki = 30 nM FR4 C25 H27 N5 O3 c1ccc(cc1)....
4 2E1W Ki = 11 nM FR6 C19 H21 N3 O2 C[C@@H]([C....
5 1WXY - FRK C21 H22 N2 O3 S CCCCCC(=O)....
6 1NDV Ki = 1.2 uM FR0 C16 H15 N7 S2 c1ccc2c(c1....
7 1NDY Ki = 0.68 uM FR3 C18 H19 N3 O2 c1ccc2c(c1....
8 1O5R Ki = 7.5 nM FR9 C24 H26 N6 O3 c1ccc(cc1)....
9 1NDW Ki = 5.9 uM FR2 C14 H17 N3 O2 c1ccc(cc1)....
10 1V79 Ki = 13 nM FR7 C15 H17 Cl2 N3 O2 C[C@@H]([C....
11 1V7A Ki = 9.8 nM FRC C19 H21 N3 O3 C[C@@H]([C....
12 1NDZ Ki = 7.7 nM FR5 C27 H29 N7 O3 Cn1c2ccccc....
70% Homology Family (19)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 1KRM - PRH C10 H15 N4 O5 c1[nH+]c2c....
2 1QXL Ki = 11 nM FR8 C27 H31 N5 O3 c1ccc(cc1)....
3 1UML Ki = 30 nM FR4 C25 H27 N5 O3 c1ccc(cc1)....
4 2E1W Ki = 11 nM FR6 C19 H21 N3 O2 C[C@@H]([C....
5 1WXY - FRK C21 H22 N2 O3 S CCCCCC(=O)....
6 1NDV Ki = 1.2 uM FR0 C16 H15 N7 S2 c1ccc2c(c1....
7 1NDY Ki = 0.68 uM FR3 C18 H19 N3 O2 c1ccc2c(c1....
8 1O5R Ki = 7.5 nM FR9 C24 H26 N6 O3 c1ccc(cc1)....
9 1NDW Ki = 5.9 uM FR2 C14 H17 N3 O2 c1ccc(cc1)....
10 1V79 Ki = 13 nM FR7 C15 H17 Cl2 N3 O2 C[C@@H]([C....
11 1V7A Ki = 9.8 nM FRC C19 H21 N3 O3 C[C@@H]([C....
12 1NDZ Ki = 7.7 nM FR5 C27 H29 N7 O3 Cn1c2ccccc....
13 2ADA Ki ~ 0.1 pM HPR C10 H14 N4 O5 c1nc2c(c(n....
14 1FKW Ki = 9 uM PUR C10 H13 N4 O4 c1c2c(ncn1....
15 1UIO Ki = 45 uM HPR C10 H14 N4 O5 c1nc2c(c(n....
16 1ADD Ki = 0.18 uM 1DA C11 H14 N4 O4 c1cnc2c(c1....
17 1UIP - PUR C10 H13 N4 O4 c1c2c(ncn1....
18 1A4M Ki ~ 0.1 pM PRH C10 H15 N4 O5 c1[nH+]c2c....
19 1FKX Ki = 6 mM PRH C10 H15 N4 O5 c1[nH+]c2c....
50% Homology Family (19)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 1KRM - PRH C10 H15 N4 O5 c1[nH+]c2c....
2 1QXL Ki = 11 nM FR8 C27 H31 N5 O3 c1ccc(cc1)....
3 1UML Ki = 30 nM FR4 C25 H27 N5 O3 c1ccc(cc1)....
4 2E1W Ki = 11 nM FR6 C19 H21 N3 O2 C[C@@H]([C....
5 1WXY - FRK C21 H22 N2 O3 S CCCCCC(=O)....
6 1NDV Ki = 1.2 uM FR0 C16 H15 N7 S2 c1ccc2c(c1....
7 1NDY Ki = 0.68 uM FR3 C18 H19 N3 O2 c1ccc2c(c1....
8 1O5R Ki = 7.5 nM FR9 C24 H26 N6 O3 c1ccc(cc1)....
9 1NDW Ki = 5.9 uM FR2 C14 H17 N3 O2 c1ccc(cc1)....
10 1V79 Ki = 13 nM FR7 C15 H17 Cl2 N3 O2 C[C@@H]([C....
11 1V7A Ki = 9.8 nM FRC C19 H21 N3 O3 C[C@@H]([C....
12 1NDZ Ki = 7.7 nM FR5 C27 H29 N7 O3 Cn1c2ccccc....
13 2ADA Ki ~ 0.1 pM HPR C10 H14 N4 O5 c1nc2c(c(n....
14 1FKW Ki = 9 uM PUR C10 H13 N4 O4 c1c2c(ncn1....
15 1UIO Ki = 45 uM HPR C10 H14 N4 O5 c1nc2c(c(n....
16 1ADD Ki = 0.18 uM 1DA C11 H14 N4 O4 c1cnc2c(c1....
17 1UIP - PUR C10 H13 N4 O4 c1c2c(ncn1....
18 1A4M Ki ~ 0.1 pM PRH C10 H15 N4 O5 c1[nH+]c2c....
19 1FKX Ki = 6 mM PRH C10 H15 N4 O5 c1[nH+]c2c....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: PRH; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 PRH 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: PRH; Similar ligands found: 341
No: Ligand Similarity coefficient
1 HPR 1.0000
2 ADN 0.9896
3 1DA 0.9825
4 PUR 0.9787
5 NOS 0.9769
6 5FD 0.9753
7 FMC 0.9751
8 9DI 0.9747
9 FMB 0.9743
10 5N5 0.9737
11 UA2 0.9733
12 IMH 0.9733
13 5AD 0.9721
14 TBN 0.9709
15 5CD 0.9705
16 A4D 0.9697
17 CFE 0.9682
18 A 0.9673
19 NWW 0.9665
20 DBM 0.9661
21 MDR 0.9626
22 2FA 0.9615
23 MTA 0.9608
24 GMP 0.9595
25 5ID 0.9592
26 5F1 0.9587
27 XYA 0.9586
28 3D1 0.9584
29 MTP 0.9583
30 TAL 0.9577
31 Y3J 0.9575
32 FTU 0.9575
33 AD3 0.9572
34 4UO 0.9569
35 8OX 0.9566
36 EKH 0.9559
37 3AD 0.9557
38 FM2 0.9550
39 RPP 0.9543
40 CL9 0.9529
41 NOC 0.9526
42 ARJ 0.9526
43 DCF 0.9525
44 6MD 0.9511
45 MTH 0.9508
46 2FD 0.9496
47 MTM 0.9494
48 5NB 0.9488
49 F01 0.9484
50 GNG 0.9475
51 THM 0.9463
52 RFZ 0.9442
53 7D7 0.9440
54 MTI 0.9433
55 3BH 0.9414
56 MG7 0.9411
57 CTN 0.9400
58 RAB 0.9395
59 URI 0.9386
60 5UD 0.9382
61 FM1 0.9376
62 AFX 0.9366
63 IMG 0.9356
64 NWQ 0.9349
65 5I5 0.9341
66 MCF 0.9340
67 NNR 0.9339
68 5BT 0.9290
69 0DN 0.9280
70 26A 0.9271
71 RBV 0.9262
72 DUR 0.9261
73 5MD 0.9257
74 CDY 0.9255
75 H7S 0.9248
76 3DT 0.9221
77 TIZ 0.9206
78 13A 0.9203
79 MZR 0.9199
80 MCY 0.9198
81 ZAS 0.9187
82 I5A 0.9180
83 2TU 0.9171
84 5AE 0.9171
85 HO4 0.9169
86 DCZ 0.9160
87 THU 0.9155
88 B86 0.9155
89 CC5 0.9152
90 NIR 0.9149
91 NXB 0.9149
92 XYP AHR 0.9131
93 3L1 0.9121
94 7CI 0.9110
95 92O 0.9109
96 NEC 0.9104
97 8HG 0.9097
98 SCT 0.9095
99 XTS 0.9094
100 ID2 0.9091
101 TO1 0.9084
102 ZEB 0.9084
103 TIA 0.9082
104 1FL 0.9078
105 28A 0.9075
106 TMC 0.9068
107 XIL 0.9060
108 XDL XYP 0.9060
109 4GU 0.9040
110 DBS 0.9038
111 X2M 0.9037
112 XYP XYP 0.9034
113 3DH 0.9030
114 EXG 0.9028
115 DNB 0.9028
116 AHU 0.9021
117 LLT 0.9020
118 H4B 0.9006
119 KF5 0.9005
120 P2L 0.9003
121 EXX 0.9001
122 NQ7 0.8987
123 ACE TRP 0.8986
124 FHI 0.8978
125 WCU 0.8975
126 IXG 0.8974
127 RVD 0.8973
128 NEO 0.8965
129 H2B 0.8960
130 1Q4 0.8946
131 XYP XYS 0.8946
132 QQY 0.8923
133 TRP 0.8922
134 XYP XIF 0.8920
135 XIF XYP 0.8920
136 SP1 0.8915
137 XYP XDN 0.8912
138 XDN XYP 0.8912
139 9UL 0.8910
140 3WO 0.8908
141 3WN 0.8908
142 XYS XYS 0.8904
143 PCQ 0.8903
144 HBI 0.8901
145 RP1 0.8897
146 Z8B 0.8897
147 TR7 0.8896
148 C4E 0.8895
149 CMP 0.8895
150 CQW 0.8887
151 BHS 0.8887
152 QQX 0.8886
153 AOJ 0.8883
154 38E 0.8882
155 ZYV 0.8882
156 PIR 0.8879
157 ITW 0.8879
158 1SF 0.8875
159 AMP 0.8871
160 4AB 0.8868
161 CTE 0.8866
162 JMQ 0.8865
163 C0H 0.8862
164 4K2 0.8860
165 1ZC 0.8859
166 5JT 0.8859
167 A3N 0.8857
168 3D8 0.8852
169 0GA 0.8848
170 092 0.8845
171 EAT 0.8844
172 ZYW 0.8831
173 DTE 0.8831
174 ACK 0.8829
175 GA2 0.8825
176 NEU 0.8824
177 XYS XYP 0.8824
178 ZIQ 0.8821
179 1KN 0.8820
180 GPK 0.8813
181 Z15 0.8811
182 W29 0.8810
183 SGV 0.8807
184 IMQ 0.8802
185 CX5 0.8801
186 5E5 0.8789
187 NIY 0.8789
188 2QU 0.8787
189 4OG 0.8786
190 M02 0.8781
191 8DA 0.8780
192 EXR 0.8780
193 28B 0.8778
194 U4J 0.8777
195 C2M 0.8775
196 VBC 0.8774
197 DTR 0.8773
198 5BX 0.8772
199 ZMG 0.8771
200 6J3 0.8767
201 DK4 0.8763
202 0QV 0.8761
203 M5H 0.8759
204 ZSP 0.8759
205 Z57 0.8758
206 0SY 0.8756
207 EXL 0.8755
208 AWE 0.8754
209 5E4 0.8753
210 KHP 0.8751
211 2L2 0.8748
212 2DL 0.8747
213 NE1 0.8746
214 M01 0.8746
215 2L1 0.8745
216 H75 0.8737
217 3RP 0.8737
218 9CE 0.8736
219 JA3 0.8734
220 G30 0.8733
221 QME 0.8732
222 Q4G 0.8732
223 833 0.8731
224 ZJB 0.8730
225 RVB 0.8730
226 6SX 0.8728
227 0FR 0.8725
228 7ZL 0.8724
229 JF8 0.8722
230 78U 0.8719
231 HVE 0.8716
232 LTN 0.8715
233 X29 0.8714
234 RVC 0.8714
235 VCE 0.8713
236 SGP 0.8712
237 GPQ 0.8711
238 LL1 0.8709
239 LVY 0.8708
240 EZN 0.8707
241 64I 0.8705
242 CJZ 0.8704
243 AVX 0.8704
244 3WK 0.8703
245 6SW 0.8702
246 MXD 0.8702
247 W23 0.8701
248 BIO 0.8693
249 A4G 0.8690
250 IMP 0.8689
251 MPU 0.8688
252 6EL 0.8687
253 ID8 0.8685
254 GPU 0.8683
255 2GD 0.8683
256 A4V 0.8681
257 6ZW 0.8679
258 PE2 0.8672
259 NE2 0.8671
260 0OK 0.8669
261 ZRK 0.8668
262 848 0.8666
263 3IP 0.8663
264 S1D 0.8663
265 MQR 0.8660
266 IMK 0.8658
267 WVV 0.8656
268 5C1 0.8654
269 7L4 0.8653
270 XEV 0.8652
271 EAJ 0.8650
272 DG 0.8648
273 DKZ 0.8648
274 7CH 0.8648
275 3Y7 0.8646
276 3AK 0.8645
277 7VF 0.8641
278 35G 0.8640
279 S0G 0.8640
280 51Y 0.8639
281 MFR 0.8638
282 JSX 0.8638
283 X48 0.8637
284 AZZ 0.8637
285 FY8 0.8635
286 6SZ 0.8635
287 KYN 0.8632
288 42R 0.8629
289 N5O 0.8628
290 LJ4 0.8627
291 CJB 0.8627
292 AOC 0.8623
293 GAL FUC 0.8623
294 GW3 0.8622
295 ZEZ 0.8621
296 X11 0.8621
297 69K 0.8618
298 7FZ 0.8617
299 BBY 0.8615
300 AUV 0.8615
301 DXK 0.8615
302 EDG AHR 0.8611
303 DKX 0.8608
304 16Z 0.8604
305 Q9T 0.8601
306 F40 0.8600
307 TI7 0.8598
308 75G 0.8596
309 OVE 0.8595
310 7EH 0.8593
311 EF2 0.8592
312 VJJ 0.8586
313 B2L 0.8585
314 Q2S 0.8585
315 S7D 0.8584
316 TH4 0.8584
317 7AP 0.8584
318 9FH 0.8583
319 363 0.8582
320 5P7 0.8578
321 WDW 0.8574
322 15Q 0.8572
323 M0N 0.8570
324 R9G 0.8569
325 GDQ GLC 0.8561
326 GFE 0.8559
327 XCG 0.8555
328 4E5 0.8555
329 8D6 0.8553
330 LJ3 0.8547
331 WOE 0.8546
332 39Z 0.8545
333 2LT 0.8541
334 LI4 0.8537
335 AJ4 0.8524
336 4FF 0.8524
337 D5M 0.8522
338 JNW 0.8520
339 Y70 0.8518
340 47X 0.8510
341 0UL 0.8509
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1O5R; Ligand: FR9; 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: 1o5r.bio1) has 32 residues
No: Leader PDB Ligand Sequence Similarity
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