Receptor
PDB id Resolution Class Description Source Keywords
4O1L 2.5 Å EC: 2.7.1.20 HUMAN ADENOSINE KINASE IN COMPLEX WITH INHIBITOR HOMO SAPIENS ADENOSINE KINASE TRANSFERASE-TRANSFERASE INHIBITOR COMPLEX
Ref.: STRUCTURAL BASIS FOR INHIBITION OF MYCOBACTERIAL AN ADENOSINE KINASE BY 7-SUBSTITUTED 7-(HET)ARYL-7-DEA RIBONUCLEOSIDES J.MED.CHEM. V. 57 8268 2014
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
HO4 A:404;
A:403;
B:403;
Valid;
Valid;
Valid;
none;
none;
none;
ic50 = 0.2 uM
290.275 C13 H14 N4 O4 C#Cc1...
MG A:401;
A:402;
B:402;
B:401;
Part of Protein;
Invalid;
Invalid;
Part of Protein;
none;
none;
none;
none;
submit data
24.305 Mg [Mg+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2I6A 2.2 Å EC: 2.7.1.20 HUMAN ADENOSINE KINASE IN COMPLEX WITH 5'-DEOXY-5-IODOTUBERC HOMO SAPIENS PROTEIN-LIGAND COMPLEX 5-prime -DEOXY-5-IODOTUBERCIDIN TRANSFERA
Ref.: CRYSTAL STRUCTURES OF HUMAN ADENOSINE KINASE INHIBI COMPLEXES REVEAL TWO DISTINCT BINDING MODES. J.MED.CHEM. V. 49 6726 2006
Members (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 6 families.
1 1BX4 - ADN C10 H13 N5 O4 c1nc(c2c(n....
2 2I6B ic50 = 68 nM 89I C23 H24 N6 O CN(C)c1ccc....
3 4O1L ic50 = 0.2 uM HO4 C13 H14 N4 O4 C#Cc1cn(c2....
4 2I6A ic50 = 0.9 nM 5I5 C11 H13 I N4 O3 C[C@@H]1[C....
70% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 6 families.
1 1BX4 - ADN C10 H13 N5 O4 c1nc(c2c(n....
2 2I6B ic50 = 68 nM 89I C23 H24 N6 O CN(C)c1ccc....
3 4O1L ic50 = 0.2 uM HO4 C13 H14 N4 O4 C#Cc1cn(c2....
4 2I6A ic50 = 0.9 nM 5I5 C11 H13 I N4 O3 C[C@@H]1[C....
50% Homology Family (12)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 2AA0 - MTP C11 H14 N4 O4 S CSc1c2c(nc....
2 2ABS - ACP C11 H18 N5 O12 P3 c1nc(c2c(n....
3 1DGM - ADN C10 H13 N5 O4 c1nc(c2c(n....
4 1LIJ - RPP C10 H14 I N5 O4 c1nc(c2c(n....
5 1LII - ADN C10 H13 N5 O4 c1nc(c2c(n....
6 2AB8 - MTP C11 H14 N4 O4 S CSc1c2c(nc....
7 1BX4 - ADN C10 H13 N5 O4 c1nc(c2c(n....
8 2I6B ic50 = 68 nM 89I C23 H24 N6 O CN(C)c1ccc....
9 4O1L ic50 = 0.2 uM HO4 C13 H14 N4 O4 C#Cc1cn(c2....
10 2I6A ic50 = 0.9 nM 5I5 C11 H13 I N4 O3 C[C@@H]1[C....
11 3LOO Ki = 860 nM B4P C20 H28 N10 O19 P4 c1nc(c2c(n....
12 3OTX ic50 = 29.4 uM AP5 C20 H29 N10 O22 P5 c1nc(c2c(n....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: HO4; Similar ligands found: 12
No: Ligand ECFP6 Tc MDL keys Tc
1 HO4 1 1
2 TO1 0.745763 0.9375
3 EKH 0.603175 0.909091
4 5ID 0.603175 0.909091
5 FTU 0.59375 0.909091
6 EKK 0.59375 0.909091
7 SGV 0.567164 0.952381
8 ADN 0.434783 0.952381
9 XYA 0.434783 0.952381
10 TBN 0.434783 0.967742
11 RAB 0.434783 0.952381
12 ZJB 0.43038 0.84507
Similar Ligands (3D)
Ligand no: 1; Ligand: HO4; Similar ligands found: 187
No: Ligand Similarity coefficient
1 RPP 0.9801
2 7CI 0.9801
3 5I5 0.9694
4 MG7 0.9510
5 NOS 0.9400
6 GMP 0.9331
7 5FD 0.9300
8 1DA 0.9282
9 AD3 0.9279
10 5N5 0.9277
11 2FA 0.9277
12 A4D 0.9259
13 Z16 0.9252
14 5CD 0.9248
15 A 0.9244
16 NOC 0.9230
17 ARJ 0.9220
18 5AD 0.9202
19 MTA 0.9170
20 PRH 0.9169
21 HPR 0.9169
22 MDR 0.9160
23 3AD 0.9157
24 DBM 0.9149
25 Y3J 0.9136
26 8OX 0.9113
27 UX0 0.9105
28 3DT 0.9095
29 Q9G 0.9091
30 MTP 0.9090
31 F01 0.9087
32 3D1 0.9083
33 CFE 0.9081
34 GNG 0.9080
35 Z2T 0.9077
36 4UO 0.9070
37 5F1 0.9069
38 AVX 0.9068
39 BBY 0.9067
40 ABJ 0.9065
41 9DI 0.9062
42 26A 0.9061
43 NWW 0.9046
44 XTS 0.9036
45 MZR 0.9030
46 AFX 0.9028
47 5NB 0.9025
48 6MD 0.9024
49 FMC 0.9019
50 6PB 0.9018
51 LM7 0.9012
52 IMH 0.9012
53 UA2 0.9010
54 PUR 0.9001
55 53X 0.8998
56 FMB 0.8993
57 7GP 0.8992
58 5E4 0.8988
59 IMG 0.8978
60 7VF 0.8962
61 Z15 0.8960
62 GPQ 0.8947
63 GPU 0.8947
64 DXK 0.8947
65 5UD 0.8939
66 3BH 0.8938
67 DK4 0.8925
68 AB3 0.8925
69 CC5 0.8924
70 THM 0.8922
71 D1M 0.8921
72 GPK 0.8920
73 B2L 0.8918
74 6J3 0.8916
75 CL9 0.8916
76 TLF 0.8900
77 IMV 0.8893
78 Z57 0.8888
79 CJZ 0.8885
80 145 0.8874
81 13A 0.8871
82 4P8 0.8870
83 3WO 0.8869
84 3WN 0.8869
85 64I 0.8862
86 6GP 0.8856
87 RFZ 0.8855
88 17C 0.8849
89 RUG 0.8839
90 RB1 0.8834
91 ZYV 0.8832
92 IA2 0.8829
93 TOP 0.8829
94 DCF 0.8828
95 ER6 0.8827
96 IMQ 0.8826
97 CJB 0.8824
98 5BT 0.8822
99 ID8 0.8818
100 ZAS 0.8817
101 5P7 0.8816
102 581 0.8815
103 FLF 0.8802
104 8HH 0.8801
105 4K2 0.8800
106 7D7 0.8800
107 MCY 0.8797
108 4GP 0.8793
109 OX2 0.8786
110 CTN 0.8781
111 AZC 0.8780
112 XIL 0.8779
113 B86 0.8774
114 TGW 0.8773
115 43S 0.8772
116 XYP XDN 0.8769
117 TMC 0.8766
118 5MD 0.8765
119 0DN 0.8764
120 ISX 0.8757
121 XYP AHR 0.8756
122 MCF 0.8755
123 L3L 0.8746
124 ID2 0.8741
125 XZ8 0.8741
126 6GR 0.8739
127 CDY 0.8738
128 XDL XYP 0.8736
129 43U 0.8735
130 XIF XYP 0.8734
131 3DH 0.8732
132 SCT 0.8732
133 7L4 0.8731
134 GLC GAL 0.8727
135 5V7 0.8727
136 P9I 0.8725
137 XYP XYP 0.8721
138 XYP XIF 0.8719
139 BGC BGC 0.8711
140 78P 0.8711
141 XYS XYP 0.8709
142 8HG 0.8708
143 1TD 0.8707
144 XDN XYP 0.8702
145 GLC BGC 0.8697
146 IMK 0.8692
147 CC6 0.8692
148 EP4 0.8688
149 C2M 0.8687
150 BVD 0.8685
151 NWQ 0.8682
152 NAR 0.8682
153 H7S 0.8680
154 3WJ 0.8677
155 GA2 0.8675
156 BIE 0.8670
157 AV4 0.8642
158 3RP 0.8640
159 VCE 0.8633
160 YM6 0.8628
161 ACK 0.8627
162 BQ5 0.8620
163 EXX 0.8612
164 PP2 0.8611
165 NEC 0.8610
166 6KP 0.8608
167 XYS XYS 0.8607
168 QZ8 0.8607
169 Z8B 0.8606
170 BGC OXZ 0.8602
171 KF5 0.8598
172 IFM BGC 0.8595
173 X29 0.8594
174 0GA 0.8594
175 PNX 0.8592
176 PP1 0.8588
177 A4V 0.8584
178 P2L 0.8580
179 XEV 0.8573
180 RVC 0.8558
181 CIW 0.8552
182 I0D 0.8541
183 2LT 0.8540
184 6DE 0.8530
185 5AE 0.8525
186 Q2R 0.8522
187 DBS 0.8520
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2I6A; Ligand: 5I5; 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: 2i6a.bio3) has 21 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 2I6A; Ligand: 5I5; 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: 2i6a.bio1) has 23 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 2I6A; Ligand: 5I5; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 2i6a.bio4) has 20 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 2I6A; Ligand: 5I5; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 2i6a.bio2) has 20 residues
No: Leader PDB Ligand Sequence Similarity
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