Receptor
PDB id Resolution Class Description Source Keywords
4I72 2.05 Å EC: 3.2.2.1 CRYSTAL STRUCTURE OF THE TRYPANOSOMA BRUCEI INOSINE-ADENOSIN GUANOSINE NUCLEOSIDE HYDROLASE IN COMPLEX WITH IMMUCILLIN A TRYPANOSOMA BRUCEI BRUCEI NUCLEOSIDE HYDROLASE OPEN (ALPHABETA) STRUCTURE NH FOLD HYDROLASE-HYDROLASE INHIBITOR COMPLEX
Ref.: STRUCTURES OF PURINE NUCLEOSIDASE FROM TRYPANOSOMA BOUND TO ISOZYME-SPECIFIC TRYPANOCIDALS AND A NOVEL METALORGANIC INHIBITOR ACTA CRYSTALLOGR.,SECT.D V. 69 1553 2013
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
NI A:403;
A:404;
B:403;
B:405;
B:404;
B:406;
A:405;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
none;
none;
none;
submit data
58.693 Ni [Ni+2...
TRS A:407;
A:408;
A:406;
Invalid;
Invalid;
Invalid;
none;
none;
none;
submit data
122.143 C4 H12 N O3 C(C(C...
CA B:401;
A:401;
Part of Protein;
Part of Protein;
none;
none;
submit data
40.078 Ca [Ca+2...
UA2 A:402;
B:402;
Valid;
Valid;
none;
none;
Ki = 0.9 nM
265.269 C11 H15 N5 O3 c1c(c...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4I71 1.28 Å EC: 3.2.2.1 CRYSTAL STRUCTURE OF THE TRYPANOSOMA BRUCEI INOSINE-ADENOSIN GUANOSINE NUCLEOSIDE HYDROLASE IN COMPLEX WITH A TRYPANOCIDC OMPOUND TRYPANOSOMA BRUCEI BRUCEI NUCLEOSIDE HYDROLASE OPEN (ALPHABETA) STRUCTURE NH FOLD HYDROLASE-HYDROLASE INHIBITOR COMPLEX
Ref.: STRUCTURES OF PURINE NUCLEOSIDASE FROM TRYPANOSOMA BOUND TO ISOZYME-SPECIFIC TRYPANOCIDALS AND A NOVEL METALORGANIC INHIBITOR ACTA CRYSTALLOGR.,SECT.D V. 69 1553 2013
Members (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 4I71 Ki = 18 nM AGV C12 H17 N5 O3 c1c(c2c([n....
2 4I74 - MBY C12 H15 N3 O4 S c1c(c2c(s1....
3 4I73 Ki = 190 nM MBY C12 H15 N3 O4 S c1c(c2c(s1....
4 4I72 Ki = 0.9 nM UA2 C11 H15 N5 O3 c1c(c2c([n....
70% Homology Family (13)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 3B9G Ki = 19 uM IMH C11 H14 N4 O4 c1c(c2c([n....
2 3EPW Ki = 4.4 nM JMQ C12 H16 N4 O4 c1c(c2c([n....
3 2FF1 Ki = 6.2 nM IMH C11 H14 N4 O4 c1c(c2c([n....
4 1KIC - NOS C10 H12 N4 O5 c1nc2c(n1[....
5 1R4F - AD3 C11 H14 N4 O4 c1cnc(c2c1....
6 1KIE - AD3 C11 H14 N4 O4 c1cnc(c2c1....
7 3EPX Ki = 10.8 nM IMQ C15 H18 N2 O3 c1cc2cccnc....
8 1HP0 Ki = 0.2 uM AD3 C11 H14 N4 O4 c1cnc(c2c1....
9 2FF2 Ki = 6.2 nM IMH C11 H14 N4 O4 c1c(c2c([n....
10 4I71 Ki = 18 nM AGV C12 H17 N5 O3 c1c(c2c([n....
11 4I74 - MBY C12 H15 N3 O4 S c1c(c2c(s1....
12 4I73 Ki = 190 nM MBY C12 H15 N3 O4 S c1c(c2c(s1....
13 4I72 Ki = 0.9 nM UA2 C11 H15 N5 O3 c1c(c2c([n....
50% Homology Family (13)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 3B9G Ki = 19 uM IMH C11 H14 N4 O4 c1c(c2c([n....
2 3EPW Ki = 4.4 nM JMQ C12 H16 N4 O4 c1c(c2c([n....
3 2FF1 Ki = 6.2 nM IMH C11 H14 N4 O4 c1c(c2c([n....
4 1KIC - NOS C10 H12 N4 O5 c1nc2c(n1[....
5 1R4F - AD3 C11 H14 N4 O4 c1cnc(c2c1....
6 1KIE - AD3 C11 H14 N4 O4 c1cnc(c2c1....
7 3EPX Ki = 10.8 nM IMQ C15 H18 N2 O3 c1cc2cccnc....
8 1HP0 Ki = 0.2 uM AD3 C11 H14 N4 O4 c1cnc(c2c1....
9 2FF2 Ki = 6.2 nM IMH C11 H14 N4 O4 c1c(c2c([n....
10 4I71 Ki = 18 nM AGV C12 H17 N5 O3 c1c(c2c([n....
11 4I74 - MBY C12 H15 N3 O4 S c1c(c2c(s1....
12 4I73 Ki = 190 nM MBY C12 H15 N3 O4 S c1c(c2c(s1....
13 4I72 Ki = 0.9 nM UA2 C11 H15 N5 O3 c1c(c2c([n....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: UA2; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 UA2 1 1
2 IMH 0.645161 0.857143
3 IMG 0.4 0.793651
Similar Ligands (3D)
Ligand no: 1; Ligand: UA2; Similar ligands found: 234
No: Ligand Similarity coefficient
1 ADN 0.9903
2 NOS 0.9864
3 5AD 0.9800
4 FMC 0.9740
5 5N5 0.9736
6 PRH 0.9733
7 GMP 0.9720
8 MTA 0.9705
9 MDR 0.9691
10 5ID 0.9682
11 1DA 0.9678
12 TBN 0.9676
13 NWW 0.9666
14 3D1 0.9656
15 CL9 0.9639
16 HPR 0.9616
17 5FD 0.9604
18 A 0.9590
19 SNI 0.9589
20 MTP 0.9586
21 5F1 0.9571
22 A4D 0.9570
23 AD3 0.9567
24 FTU 0.9555
25 3AD 0.9541
26 5CD 0.9540
27 Y3J 0.9529
28 6MD 0.9522
29 EKH 0.9498
30 F01 0.9495
31 4UO 0.9483
32 GNG 0.9481
33 PUR 0.9468
34 XYA 0.9465
35 THM 0.9460
36 5UD 0.9443
37 AFX 0.9428
38 FMB 0.9419
39 3BH 0.9409
40 0DN 0.9403
41 MG7 0.9399
42 NWQ 0.9393
43 CFE 0.9376
44 5NB 0.9373
45 9DI 0.9370
46 CTN 0.9367
47 DBM 0.9367
48 5I5 0.9366
49 2FA 0.9363
50 5BT 0.9347
51 8OX 0.9344
52 MCY 0.9328
53 DCF 0.9323
54 7D7 0.9316
55 RFZ 0.9304
56 SCT 0.9302
57 5MD 0.9301
58 URI 0.9294
59 8HG 0.9282
60 B86 0.9278
61 ZJB 0.9256
62 ZAS 0.9250
63 7CI 0.9244
64 NOC 0.9241
65 H7S 0.9239
66 MCF 0.9234
67 CC5 0.9234
68 ARJ 0.9229
69 DUR 0.9229
70 ID2 0.9219
71 TAL 0.9209
72 2FD 0.9208
73 3L1 0.9208
74 CDY 0.9199
75 I5A 0.9199
76 FM1 0.9193
77 CTD 0.9193
78 MTH 0.9192
79 DCZ 0.9192
80 MZR 0.9187
81 3DT 0.9184
82 RPP 0.9180
83 FM2 0.9168
84 26A 0.9168
85 GA2 0.9145
86 AOC 0.9140
87 RAB 0.9110
88 5AE 0.9109
89 JMQ 0.9109
90 MBY 0.9104
91 URD 0.9099
92 KF5 0.9086
93 XYP XYS 0.9085
94 TYU 0.9077
95 6J3 0.9071
96 GEO 0.9070
97 NEC 0.9065
98 TIA 0.9059
99 NEO 0.9054
100 EP4 0.9044
101 THU 0.9040
102 XYP AHR 0.9035
103 UUA 0.9035
104 6CR 0.9018
105 3DH 0.9014
106 MTM 0.9010
107 HO4 0.9010
108 AMP 0.9007
109 AGV 0.9001
110 ZYV 0.8988
111 ZEB 0.8988
112 MTI 0.8985
113 XTS 0.8978
114 LLT 0.8976
115 XYP XDN 0.8969
116 CTE 0.8968
117 XYS XYP 0.8968
118 TR7 0.8965
119 TO1 0.8962
120 XYP XYP 0.8953
121 2TU 0.8948
122 ID8 0.8944
123 9UL 0.8944
124 ACK 0.8936
125 TLF 0.8924
126 DDU 0.8923
127 JF8 0.8921
128 TRP 0.8918
129 AR3 0.8917
130 A3N 0.8915
131 13A 0.8905
132 XYS XYS 0.8905
133 XIL 0.8896
134 H4B 0.8888
135 BVD 0.8887
136 SGP 0.8887
137 XDN XYP 0.8886
138 QQY 0.8885
139 XIF XYP 0.8884
140 QQX 0.8880
141 IMQ 0.8873
142 92O 0.8867
143 HBI 0.8867
144 DBS 0.8865
145 B5A 0.8862
146 DHZ 0.8860
147 BIO 0.8858
148 PE2 0.8842
149 8DA 0.8837
150 NQ7 0.8829
151 TIZ 0.8825
152 ZIQ 0.8821
153 5JT 0.8821
154 WV7 0.8820
155 XYP XIF 0.8813
156 5P7 0.8812
157 NNR 0.8811
158 22L 0.8810
159 RBV 0.8803
160 XDL XYP 0.8801
161 BRD 0.8800
162 OCZ 0.8796
163 EXX 0.8782
164 DTE 0.8782
165 BGC GLC 0.8780
166 0GA 0.8780
167 ACE TRP 0.8778
168 M02 0.8768
169 IMP 0.8768
170 SGV 0.8764
171 DTR 0.8763
172 RR7 GLC 0.8758
173 7AP 0.8758
174 78U 0.8755
175 MPU 0.8750
176 JY4 0.8749
177 3IP 0.8745
178 JVQ 0.8744
179 DBQ 0.8740
180 H2B 0.8739
181 AZZ 0.8738
182 NIR 0.8736
183 JA3 0.8729
184 NEU 0.8724
185 DNQ 0.8722
186 5BX 0.8714
187 B21 0.8710
188 2GD 0.8707
189 Z15 0.8691
190 EQU 0.8688
191 4GU 0.8688
192 BGC GAL 0.8685
193 EXR 0.8683
194 CNI 0.8682
195 4OG 0.8681
196 HRM 0.8679
197 QMR 0.8679
198 6ZW 0.8672
199 DGO Z61 0.8668
200 MFR 0.8667
201 5E4 0.8662
202 5GP 0.8658
203 GAL FUC 0.8656
204 6J5 0.8651
205 JP2 0.8646
206 1ZC 0.8646
207 ITW 0.8635
208 5ER 0.8630
209 IRP 0.8629
210 GZV 0.8626
211 KL2 0.8623
212 GLC IFM 0.8612
213 EXL 0.8612
214 DAH 0.8611
215 ALN 0.8609
216 LOX XYP 0.8602
217 51Y 0.8601
218 X11 0.8600
219 4AB 0.8599
220 MXD 0.8595
221 96Z 0.8590
222 FT6 0.8587
223 SY4 0.8583
224 3Y7 0.8582
225 CJZ 0.8581
226 0HY 0.8572
227 2UD 0.8566
228 4Z9 0.8562
229 PIR 0.8560
230 88R 0.8543
231 27M 0.8535
232 Z16 0.8532
233 II4 0.8524
234 V1T 0.8523
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4I71; Ligand: AGV; Similar sites found with APoc: 1
This union binding pocket(no: 1) in the query (biounit: 4i71.bio1) has 21 residues
No: Leader PDB Ligand Sequence Similarity
1 1YOE RIB 33.5404
Pocket No.: 2; Query (leader) PDB : 4I71; Ligand: AGV; 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: 4i71.bio1) has 21 residues
No: Leader PDB Ligand Sequence Similarity
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