Receptor
PDB id Resolution Class Description Source Keywords
1ADD 2.4 Å EC: 3.5.4.4 A PRE-TRANSITION STATE MIMIC OF AN ENZYME: X-RAY STRUCTURE OF ADENOSINE DEAMINASE WITH BOUND 1-DEAZA-ADENOSINE AND Z INC-ACTIVATED WATER MUS MUSCULUS HYDROLASE(ACTING IN CYCLICAMIDINES)
Ref.: A PRE-TRANSITION-STATE MIMIC OF AN ENZYME: X-RAY STRUCTURE OF ADENOSINE DEAMINASE WITH BOUND 1-DEAZAADENOSINE AND ZINC-ACTIVATED WATER. BIOCHEMISTRY V. 32 1689 1993
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
1DA A:353;
 Valid;
 none;
 Ki = 0.18 uM
266.253 C11 H14 N4 O4 c1cnc...
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: 1DA; Similar ligands found: 36
No: Ligand ECFP6 Tc MDL keys Tc
1 1DA 1 1
2 XYA 0.580645 1
3 RAB 0.580645 1
4 ADN 0.580645 1
5 26A 0.522388 0.893939
6 AD3 0.514706 1
7 MTP 0.507463 0.852941
8 6MD 0.5 0.952381
9 2FA 0.5 0.924242
10 6CR 0.485714 0.910448
11 5N5 0.470588 0.967742
12 ERJ 0.466667 0.920635
13 A4D 0.463768 0.967742
14 5CD 0.463768 0.920635
15 MTA 0.452055 0.878788
16 EP4 0.444444 0.852941
17 M2T 0.438356 0.828571
18 DTA 0.438356 0.865672
19 AMP 0.428571 0.842857
20 A 0.428571 0.842857
21 EKK 0.422535 0.923077
22 ERS 0.421687 0.855072
23 3DH 0.421053 0.878788
24 ERP 0.416667 0.90625
25 3AM 0.415584 0.828571
26 IVH 0.414634 0.835616
27 MZR 0.411765 0.859375
28 ZAS 0.410256 0.84058
29 LMS 0.410256 0.7375
30 GMP 0.407895 0.882353
31 6RE 0.405063 0.830986
32 SRA 0.405063 0.797297
33 AMP MG 0.405063 0.855072
34 TBN 0.4 0.983607
35 AOC 0.4 0.907692
36 DSH 0.4 0.842857
Similar Ligands (3D)
Ligand no: 1; Ligand: 1DA; Similar ligands found: 274
No: Ligand Similarity coefficient
1 NOS 0.9897
2 FMB 0.9848
3 HPR 0.9843
4 FMC 0.9837
5 PRH 0.9825
6 5AD 0.9817
7 MDR 0.9814
8 5FD 0.9808
9 9DI 0.9804
10 PUR 0.9794
11 DBM 0.9785
12 EKH 0.9729
13 FTU 0.9728
14 5F1 0.9702
15 5ID 0.9700
16 3D1 0.9698
17 4UO 0.9690
18 IMH 0.9688
19 NWW 0.9682
20 UA2 0.9678
21 RPP 0.9651
22 8OX 0.9623
23 3AD 0.9614
24 MTI 0.9614
25 MTH 0.9609
26 MTM 0.9597
27 F01 0.9573
28 CL9 0.9557
29 3BH 0.9552
30 2FD 0.9551
31 TAL 0.9536
32 5NB 0.9533
33 FM2 0.9529
34 GNG 0.9522
35 IMG 0.9509
36 Y3J 0.9500
37 THM 0.9500
38 ARJ 0.9495
39 FM1 0.9485
40 CFE 0.9483
41 CTN 0.9473
42 5UD 0.9463
43 URI 0.9455
44 MG7 0.9454
45 AFX 0.9428
46 5I5 0.9416
47 NOC 0.9414
48 0DN 0.9408
49 7D7 0.9394
50 5BT 0.9392
51 RFZ 0.9377
52 DCF 0.9366
53 CC5 0.9340
54 MCY 0.9323
55 7CI 0.9306
56 B86 0.9290
57 HO4 0.9282
58 3DT 0.9281
59 CDY 0.9280
60 DUR 0.9276
61 NNR 0.9273
62 TO1 0.9273
63 SCT 0.9260
64 13A 0.9252
65 5MD 0.9242
66 H7S 0.9241
67 MCF 0.9225
68 3L1 0.9224
69 NWQ 0.9208
70 DCZ 0.9194
71 RBV 0.9167
72 5AE 0.9166
73 2TU 0.9163
74 TIA 0.9151
75 TIZ 0.9147
76 KF5 0.9121
77 EXX 0.9120
78 XYP AHR 0.9116
79 AHU 0.9113
80 NEC 0.9102
81 RVD 0.9074
82 DNB 0.9072
83 XYP XYS 0.9072
84 4GU 0.9070
85 SP1 0.9060
86 92O 0.9055
87 TMC 0.9046
88 CMP 0.9041
89 1Q4 0.9039
90 9UL 0.9036
91 THU 0.9022
92 X2M 0.9017
93 RP1 0.9014
94 P2L 0.9006
95 ACE TRP 0.8992
96 QQX 0.8976
97 A4V 0.8975
98 XYP XYP 0.8970
99 HBI 0.8969
100 EAT 0.8968
101 8HG 0.8960
102 PE2 0.8960
103 DBS 0.8959
104 ZEB 0.8957
105 NEO 0.8957
106 ACK 0.8954
107 XYP XDN 0.8954
108 NQ7 0.8949
109 ZJB 0.8947
110 ZYV 0.8940
111 TRP 0.8932
112 XYS XYP 0.8930
113 WCU 0.8927
114 DTE 0.8927
115 XTS 0.8924
116 Z15 0.8921
117 28A 0.8921
118 0GA 0.8912
119 H4B 0.8908
120 EXG 0.8908
121 XYP XIF 0.8908
122 XIF XYP 0.8908
123 PIR 0.8907
124 XYS XYS 0.8898
125 AOJ 0.8892
126 1FL 0.8891
127 0OK 0.8890
128 GA2 0.8887
129 1KN 0.8885
130 QQY 0.8883
131 Z57 0.8883
132 KWB 0.8883
133 5JT 0.8882
134 A3N 0.8880
135 CTE 0.8876
136 833 0.8874
137 SGV 0.8869
138 NIR 0.8863
139 6ZW 0.8852
140 XIL 0.8851
141 JMQ 0.8844
142 ITW 0.8840
143 H2B 0.8840
144 AVX 0.8836
145 0J4 0.8832
146 4AB 0.8828
147 M02 0.8826
148 XDL XYP 0.8822
149 ID8 0.8818
150 M5H 0.8818
151 XDN XYP 0.8818
152 2GD 0.8817
153 3CA 0.8815
154 Z8B 0.8813
155 C0H 0.8811
156 092 0.8810
157 6J3 0.8804
158 TR7 0.8802
159 S0G 0.8802
160 GPK 0.8802
161 SGP 0.8800
162 EXR 0.8799
163 ZIQ 0.8799
164 1ZC 0.8798
165 3D8 0.8798
166 C4E 0.8792
167 NEU 0.8791
168 GPQ 0.8788
169 MXD 0.8787
170 3Y7 0.8782
171 M01 0.8781
172 DK4 0.8781
173 CJZ 0.8777
174 8DA 0.8775
175 2L1 0.8773
176 HVE 0.8771
177 K80 0.8770
178 TLF 0.8769
179 4K2 0.8765
180 NXB 0.8764
181 KP2 0.8762
182 1SF 0.8760
183 W29 0.8758
184 MPU 0.8754
185 RVB 0.8752
186 QME 0.8750
187 2L2 0.8749
188 2UD 0.8745
189 GPU 0.8745
190 RVC 0.8743
191 B5A 0.8742
192 ZSP 0.8740
193 BDJ 0.8740
194 DTR 0.8739
195 JA3 0.8738
196 2JX 0.8735
197 A4G 0.8734
198 DKX 0.8731
199 5E4 0.8731
200 CJB 0.8722
201 DKZ 0.8717
202 14Z 0.8717
203 ETV 0.8717
204 NE1 0.8716
205 DGO MAN 0.8715
206 7D1 MAN 0.8709
207 96Z 0.8709
208 0SY 0.8707
209 W23 0.8705
210 IMP 0.8704
211 BIO 0.8703
212 3IP 0.8701
213 0QV 0.8696
214 LVY 0.8693
215 5P7 0.8691
216 Q2S 0.8691
217 2QU 0.8688
218 N5O 0.8686
219 EXL 0.8685
220 EZN 0.8684
221 Q4G 0.8683
222 3RP 0.8677
223 IMK 0.8677
224 GAL FUC 0.8676
225 FY8 0.8672
226 H75 0.8672
227 16Z 0.8671
228 7ZL 0.8670
229 0FR 0.8669
230 C2M 0.8668
231 F40 0.8667
232 7AP 0.8667
233 EF2 0.8662
234 DXK 0.8662
235 5E5 0.8661
236 VBC 0.8646
237 BBY 0.8646
238 3AK 0.8642
239 DGO Z61 0.8641
240 DS8 0.8634
241 X29 0.8633
242 78U 0.8628
243 TH4 0.8627
244 JGB 0.8626
245 IMQ 0.8625
246 OVE 0.8624
247 GLC 7LQ 0.8609
248 S1D 0.8607
249 JSX 0.8606
250 AWE 0.8604
251 9CE 0.8602
252 WVV 0.8601
253 NIY 0.8600
254 GW3 0.8600
255 BHS 0.8599
256 ZRK 0.8589
257 0OO 0.8587
258 LTN 0.8587
259 2AM 0.8586
260 17C 0.8582
261 B2L 0.8580
262 X11 0.8575
263 KYN 0.8575
264 TI7 0.8574
265 AJ4 0.8571
266 MQR 0.8567
267 EMU 0.8544
268 OUA 0.8543
269 AUV 0.8541
270 XCG 0.8540
271 A4N 0.8534
272 MIL 0.8534
273 4NR 0.8517
274 71V 0.8516
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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