Receptor
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
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
HPR A:353;
Valid;
none;
Ki ~ 0.1 pM
270.242 C10 H14 N4 O5 c1nc2...
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: HPR; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 HPR 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: HPR; Similar ligands found: 262
No: Ligand Similarity coefficient
1 PRH 1.0000
2 ADN 0.9896
3 1DA 0.9843
4 NOS 0.9769
5 PUR 0.9759
6 5FD 0.9736
7 5AD 0.9721
8 5N5 0.9716
9 9DI 0.9712
10 FMC 0.9711
11 FMB 0.9710
12 TBN 0.9709
13 5CD 0.9704
14 A4D 0.9697
15 CFE 0.9682
16 A 0.9673
17 5F1 0.9653
18 3D1 0.9648
19 DBM 0.9638
20 MDR 0.9633
21 IMH 0.9616
22 UA2 0.9616
23 NWW 0.9610
24 MTA 0.9608
25 5ID 0.9592
26 GMP 0.9577
27 FTU 0.9575
28 XYA 0.9568
29 8OX 0.9566
30 3AD 0.9563
31 EKH 0.9559
32 RPP 0.9553
33 MTP 0.9552
34 2FA 0.9535
35 AD3 0.9531
36 CL9 0.9529
37 2FD 0.9519
38 TAL 0.9512
39 4UO 0.9501
40 DCF 0.9497
41 F01 0.9484
42 NOC 0.9483
43 ARJ 0.9483
44 FM2 0.9482
45 6MD 0.9480
46 THM 0.9463
47 Y3J 0.9458
48 MTH 0.9456
49 7D7 0.9440
50 GNG 0.9438
51 MTM 0.9436
52 RAB 0.9435
53 5NB 0.9431
54 MTI 0.9415
55 3BH 0.9414
56 CTN 0.9400
57 MG7 0.9399
58 URI 0.9386
59 5UD 0.9382
60 FM1 0.9367
61 AFX 0.9345
62 RFZ 0.9343
63 NWQ 0.9341
64 5I5 0.9329
65 CDY 0.9299
66 5BT 0.9290
67 MCF 0.9286
68 IMG 0.9283
69 0DN 0.9280
70 26A 0.9265
71 5MD 0.9257
72 RBV 0.9250
73 H7S 0.9248
74 NNR 0.9230
75 3DT 0.9221
76 CC5 0.9207
77 TIZ 0.9201
78 MCY 0.9198
79 I5A 0.9180
80 ZAS 0.9171
81 2TU 0.9171
82 5AE 0.9171
83 HO4 0.9169
84 DCZ 0.9160
85 MZR 0.9159
86 THU 0.9155
87 B86 0.9155
88 13A 0.9154
89 3L1 0.9121
90 7CI 0.9110
91 8HG 0.9097
92 SCT 0.9095
93 XTS 0.9094
94 ZEB 0.9084
95 TO1 0.9081
96 TMC 0.9068
97 92O 0.9060
98 NEC 0.9043
99 NIR 0.9042
100 AHU 0.9021
101 KF5 0.9005
102 P2L 0.9003
103 X2M 0.9002
104 TIA 0.8997
105 3DH 0.8995
106 DNB 0.8992
107 NQ7 0.8987
108 EXX 0.8983
109 WCU 0.8975
110 4GU 0.8973
111 RVD 0.8973
112 NEO 0.8965
113 H4B 0.8951
114 ACE TRP 0.8949
115 XYP XYS 0.8946
116 EXG 0.8935
117 1Q4 0.8923
118 TRP 0.8922
119 ZYV 0.8916
120 SP1 0.8915
121 28A 0.8913
122 HBI 0.8901
123 RP1 0.8897
124 CMP 0.8895
125 DBS 0.8887
126 Z8B 0.8881
127 QQY 0.8880
128 PIR 0.8877
129 QQX 0.8876
130 1SF 0.8875
131 9UL 0.8874
132 XYP XYP 0.8873
133 AMP 0.8871
134 C0H 0.8862
135 5JT 0.8859
136 1FL 0.8856
137 EAT 0.8855
138 CTE 0.8853
139 0GA 0.8848
140 092 0.8845
141 ITW 0.8841
142 XYP AHR 0.8837
143 C4E 0.8834
144 DTE 0.8831
145 A3N 0.8830
146 ACK 0.8829
147 NEU 0.8824
148 ZIQ 0.8821
149 NXB 0.8821
150 TR7 0.8820
151 1KN 0.8820
152 GPK 0.8813
153 4AB 0.8810
154 W29 0.8809
155 XYS XYS 0.8804
156 K80 0.8804
157 CX5 0.8801
158 SGV 0.8800
159 M5H 0.8795
160 4K2 0.8794
161 XYS XYP 0.8793
162 4OG 0.8786
163 8DA 0.8784
164 M02 0.8781
165 H2B 0.8779
166 Z15 0.8776
167 XYP XDN 0.8776
168 DTR 0.8773
169 5BX 0.8772
170 833 0.8770
171 6J3 0.8763
172 MXD 0.8761
173 0SY 0.8756
174 EXL 0.8755
175 M01 0.8750
176 C2M 0.8748
177 2L2 0.8748
178 GA2 0.8746
179 2L1 0.8745
180 LTN 0.8744
181 ZJB 0.8742
182 7ZL 0.8741
183 XIF XYP 0.8740
184 JA3 0.8734
185 XYP XIF 0.8729
186 S0G 0.8728
187 6SX 0.8728
188 DK4 0.8723
189 Z57 0.8719
190 HVE 0.8713
191 SGP 0.8712
192 AOJ 0.8709
193 1ZC 0.8705
194 RVC 0.8701
195 JMQ 0.8701
196 QME 0.8700
197 VCE 0.8700
198 W23 0.8699
199 RVB 0.8696
200 0QV 0.8691
201 MPU 0.8690
202 A4G 0.8690
203 IMP 0.8689
204 ID8 0.8685
205 2GD 0.8683
206 9CE 0.8682
207 AVX 0.8682
208 6ZW 0.8682
209 XDN XYP 0.8680
210 A4V 0.8680
211 VBC 0.8676
212 BIO 0.8675
213 ZSP 0.8674
214 3D8 0.8672
215 0OK 0.8669
216 78U 0.8669
217 EZN 0.8668
218 0FR 0.8666
219 NIY 0.8666
220 5E5 0.8663
221 3IP 0.8663
222 FHI 0.8659
223 848 0.8658
224 NE1 0.8658
225 XDL XYP 0.8657
226 GPQ 0.8656
227 XIL 0.8654
228 ZEZ 0.8653
229 5E4 0.8652
230 FY8 0.8649
231 DKZ 0.8648
232 LVY 0.8642
233 CJZ 0.8633
234 KYN 0.8632
235 GPU 0.8627
236 CJB 0.8627
237 ZMG 0.8622
238 3RP 0.8618
239 DKX 0.8617
240 BHS 0.8616
241 X29 0.8616
242 2QU 0.8615
243 DXK 0.8606
244 16Z 0.8604
245 AOC 0.8598
246 F40 0.8592
247 N5O 0.8592
248 JF8 0.8591
249 7AP 0.8584
250 69K 0.8584
251 TH4 0.8584
252 H75 0.8580
253 XCG 0.8573
254 7CH 0.8567
255 OVE 0.8566
256 MQR 0.8564
257 WVV 0.8562
258 ZRK 0.8555
259 Q9T 0.8541
260 AUV 0.8536
261 D5M 0.8532
262 2LT 0.8520
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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