Receptor
PDB id Resolution Class Description Source Keywords
1fkw 2.4 Å EC: 3.5.4.4 MURINE ADENOSINE DEAMINASE (D295E) MUS MUSCULUS ZINC COFACTOR TIM BARREL AMINOHYDROLASE
Ref.: PROBING THE FUNCTIONAL ROLE OF TWO CONSERVED ACTIVE SITE ASPARTATES IN MOUSE ADENOSINE DEAMINASE. BIOCHEMISTRY V. 35 7862 1996
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
PUR A:353;
Valid;
none;
Ki = 9 uM
253.235 C10 H13 N4 O4 c1c2c...
ZN A:400;
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
2ADA 2.4 Å EC: 3.5.4.4 ATOMIC STRUCTURE OF ADENOSINE DEAMINASE COMPLEXED WITH A TRANSITION-STATE ANALOG: UNDERSTANDING CATALYSIS AND I MMUNODEFICIENCY MUTATIONS MUS MUSCULUS HYDROLASE AMINO ZINC COFACTOR BETA/ALPHA BARREL TRANSITION-STATE INHIBITOR
Ref.: ATOMIC STRUCTURE OF ADENOSINE DEAMINASE COMPLEXED WITH A TRANSITION-STATE ANALOG: UNDERSTANDING CATALYSIS AND IMMUNODEFICIENCY MUTATIONS. SCIENCE V. 252 1278 1991
Members (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 2ADA Ki ~ 0.1 pM HPR C10 H14 N4 O5 c1nc2c(c(n....
2 1FKW Ki = 9 uM PUR C10 H13 N4 O4 c1c2c(ncn1....
3 1UIO Ki = 45 uM HPR C10 H14 N4 O5 c1nc2c(c(n....
4 1ADD Ki = 0.18 uM 1DA C11 H14 N4 O4 c1cnc2c(c1....
5 1UIP - PUR C10 H13 N4 O4 c1c2c(ncn1....
6 1A4M Ki ~ 0.1 pM PRH C10 H15 N4 O5 c1[nH+]c2c....
7 1FKX Ki = 6 mM PRH C10 H15 N4 O5 c1[nH+]c2c....
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: PUR; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 PUR 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: PUR; Similar ligands found: 278
No: Ligand Similarity coefficient
1 ADN 0.9808
2 1DA 0.9794
3 PRH 0.9787
4 HPR 0.9759
5 5AD 0.9665
6 A4D 0.9661
7 FMB 0.9613
8 MDR 0.9581
9 DBM 0.9555
10 5N5 0.9552
11 A 0.9548
12 FMC 0.9547
13 5FD 0.9536
14 CTN 0.9530
15 MTA 0.9523
16 NOS 0.9508
17 8OX 0.9504
18 XYA 0.9497
19 5CD 0.9489
20 URI 0.9489
21 F01 0.9482
22 9DI 0.9480
23 NWW 0.9475
24 5UD 0.9475
25 UA2 0.9468
26 THM 0.9463
27 NNR 0.9455
28 3AD 0.9453
29 IMH 0.9443
30 2FA 0.9443
31 GMP 0.9441
32 6CR 0.9438
33 CFE 0.9426
34 TBN 0.9425
35 RPP 0.9420
36 TAL 0.9415
37 RAB 0.9410
38 FTU 0.9402
39 GNG 0.9394
40 5ID 0.9382
41 5NB 0.9382
42 ARJ 0.9380
43 3D1 0.9378
44 RFZ 0.9377
45 2FD 0.9376
46 Y3J 0.9375
47 DNB 0.9372
48 AD3 0.9370
49 4UO 0.9369
50 CL9 0.9358
51 5F1 0.9345
52 H7S 0.9340
53 EKH 0.9331
54 2TU 0.9320
55 RBV 0.9289
56 AFX 0.9275
57 0DN 0.9270
58 DCF 0.9269
59 MTH 0.9268
60 MTM 0.9258
61 MTP 0.9252
62 FM2 0.9245
63 MTI 0.9241
64 TIA 0.9241
65 MZR 0.9228
66 5I5 0.9227
67 DCZ 0.9226
68 5MD 0.9220
69 6MD 0.9219
70 IMG 0.9213
71 NOC 0.9207
72 MCY 0.9202
73 7D7 0.9190
74 CC5 0.9189
75 NWQ 0.9187
76 B86 0.9181
77 CDY 0.9178
78 SCT 0.9177
79 RVD 0.9162
80 9UL 0.9162
81 5JT 0.9153
82 FM1 0.9128
83 MG7 0.9125
84 0GA 0.9124
85 5AE 0.9117
86 Q5M 0.9115
87 ZYV 0.9114
88 NIR 0.9113
89 ITW 0.9103
90 MCF 0.9099
91 TRP 0.9084
92 NQ7 0.9072
93 M02 0.9057
94 3L1 0.9042
95 4GU 0.9037
96 1SF 0.9037
97 ZAS 0.9030
98 TMC 0.9028
99 THU 0.9016
100 AHU 0.9015
101 X2M 0.9004
102 KWB 0.9003
103 ACE TRP 0.9002
104 HO4 0.9001
105 8HG 0.9000
106 M01 0.8992
107 TO1 0.8992
108 ZEB 0.8986
109 7CI 0.8970
110 RVB 0.8970
111 BDJ 0.8964
112 HVE 0.8963
113 XYP XYS 0.8952
114 EAJ 0.8951
115 092 0.8941
116 4OG 0.8938
117 13A 0.8936
118 DTR 0.8928
119 26A 0.8928
120 C0H 0.8923
121 HHV 0.8923
122 EXX 0.8911
123 EXG 0.8911
124 PIR 0.8908
125 AOJ 0.8905
126 Q4G 0.8900
127 VCE 0.8896
128 ZIQ 0.8892
129 KF5 0.8880
130 EAT 0.8880
131 M5H 0.8880
132 NEC 0.8879
133 1Q4 0.8878
134 WCU 0.8876
135 CTE 0.8875
136 3D8 0.8874
137 A4V 0.8874
138 3DH 0.8871
139 R9G 0.8871
140 TR7 0.8870
141 RVC 0.8868
142 X11 0.8867
143 8P3 0.8864
144 EXR 0.8864
145 DBS 0.8862
146 5BX 0.8859
147 EXL 0.8857
148 H4B 0.8856
149 A4G 0.8856
150 7ZL 0.8854
151 5E4 0.8841
152 Z8B 0.8838
153 K80 0.8838
154 CMP 0.8832
155 1FL 0.8831
156 SGV 0.8822
157 W29 0.8821
158 4K2 0.8819
159 ID8 0.8818
160 MXD 0.8812
161 6TX 0.8812
162 XYP XDN 0.8810
163 XTS 0.8809
164 0FR 0.8806
165 ZEZ 0.8806
166 6J3 0.8796
167 NIY 0.8794
168 PW1 0.8793
169 ZYW 0.8788
170 CJZ 0.8785
171 DTE 0.8785
172 Z15 0.8784
173 P2L 0.8781
174 C4E 0.8780
175 IOS 0.8776
176 KYN 0.8773
177 ACK 0.8772
178 9PL 0.8769
179 2GD 0.8766
180 WOE 0.8765
181 KCH 0.8763
182 2DL 0.8763
183 XIF XYP 0.8760
184 78U 0.8751
185 28A 0.8750
186 LL1 0.8750
187 AVX 0.8748
188 FT6 0.8743
189 C2M 0.8743
190 XDN XYP 0.8741
191 GPK 0.8740
192 8DA 0.8737
193 17C 0.8737
194 XYS XYP 0.8734
195 LVY 0.8733
196 TCC 0.8731
197 Z57 0.8730
198 W23 0.8730
199 DK4 0.8727
200 FY8 0.8721
201 QQY 0.8715
202 JSX 0.8713
203 1KN 0.8712
204 6J5 0.8712
205 EZN 0.8711
206 4E5 0.8709
207 SV4 0.8707
208 BNY 0.8706
209 3Y7 0.8706
210 0QV 0.8696
211 3AK 0.8693
212 3VW 0.8693
213 NE1 0.8689
214 CX5 0.8689
215 QQX 0.8687
216 DXK 0.8687
217 M0N 0.8685
218 B21 0.8680
219 0OO 0.8679
220 JMQ 0.8675
221 JGB 0.8674
222 6ZW 0.8674
223 JF8 0.8674
224 2JX 0.8670
225 CJB 0.8669
226 XYP XIF 0.8669
227 BZE 0.8669
228 3RP 0.8668
229 FLF 0.8667
230 XDL XYP 0.8666
231 DKX 0.8664
232 VBC 0.8663
233 ZMG 0.8661
234 CK2 0.8660
235 XIL 0.8660
236 159 0.8655
237 GPQ 0.8654
238 CMU 0.8653
239 S0G 0.8648
240 QME 0.8648
241 1ZC 0.8646
242 AWE 0.8644
243 MPU 0.8641
244 IMQ 0.8636
245 NEO 0.8636
246 WVV 0.8635
247 39Z 0.8633
248 A3N 0.8632
249 PF1 0.8631
250 ETV 0.8628
251 50Q 0.8626
252 B4O 0.8623
253 AUV 0.8622
254 VJJ 0.8620
255 5E5 0.8612
256 XYP AHR 0.8610
257 GPU 0.8609
258 IAC 0.8606
259 TI7 0.8605
260 363 0.8605
261 4FF 0.8605
262 LTN 0.8603
263 DKZ 0.8601
264 B2T 0.8600
265 NEU 0.8594
266 F40 0.8592
267 B1T 0.8587
268 56N 0.8579
269 88R 0.8575
270 69K 0.8572
271 9W5 0.8564
272 H75 0.8560
273 IMP 0.8548
274 6HX 0.8537
275 4AB 0.8527
276 IOP 0.8520
277 ZJB 0.8517
278 BIO 0.8508
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2ADA; Ligand: HPR; 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: 2ada.bio1) has 20 residues
No: Leader PDB Ligand Sequence Similarity
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