Receptor
PDB id Resolution Class Description Source Keywords
2I6B 2.3 Å EC: 2.7.1.20 HUMAN ADENOSINE KINASE IN COMPLEX WITH AN ACETYLINIC INHIBITOR HOMO SAPIENS PROTEIN-LIGAND COMPLEX TRANSFERASE
Ref.: CRYSTAL STRUCTURES OF HUMAN ADENOSINE KINASE INHIBITOR COMPLEXES REVEAL TWO DISTINCT BINDING MODES. J.MED.CHEM. V. 49 6726 2006
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
89I A:500;
B:500;
Valid;
Valid;
none;
none;
ic50 = 68 nM
400.476 C23 H24 N6 O CN(C)...
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- IODOTUBERCIDIN HOMO SAPIENS PROTEIN-LIGAND COMPLEX 5-prime -DEOXY-5-IODOTUBERCIDIN TRANSFERASE
Ref.: CRYSTAL STRUCTURES OF HUMAN ADENOSINE KINASE INHIBITOR 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 (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 2AB8 - MTP C11 H14 N4 O4 S CSc1c2c(nc....
2 1BX4 - ADN C10 H13 N5 O4 c1nc(c2c(n....
3 2I6B ic50 = 68 nM 89I C23 H24 N6 O CN(C)c1ccc....
4 4O1L ic50 = 0.2 uM HO4 C13 H14 N4 O4 C#Cc1cn(c2....
5 2I6A ic50 = 0.9 nM 5I5 C11 H13 I N4 O3 C[C@@H]1[C....
6 3LOO Ki = 860 nM B4P C20 H28 N10 O19 P4 c1nc(c2c(n....
7 3OTX ic50 = 29.4 uM AP5 C20 H29 N10 O22 P5 c1nc(c2c(n....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 89I; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 89I 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2I6A; Ligand: 5I5; Similar sites found: 71
This union binding pocket(no: 1) in the query (biounit: 2i6a.bio3) has 21 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2EB5 OXL 0.02155 0.40344 1.49813
2 1Y0G 8PP 0.02473 0.40205 1.57068
3 3JQ3 ADP 0.006384 0.4213 1.73913
4 4PTN GXV 0.02245 0.40445 1.73913
5 1UA4 GLC 0.000007883 0.56971 2.02899
6 1UA4 BGC 0.000007883 0.48372 2.02899
7 1OFL NGK GCD 0.01433 0.41403 2.02899
8 2X4Z X4Z 0.003707 0.43212 2.36486
9 4MNS 2AX 0.01565 0.41575 2.51572
10 2B7N NTM 0.001977 0.45962 2.5641
11 5BVE 4VG 0.01145 0.42975 2.6087
12 1VBO MAN 0.02577 0.40117 2.68456
13 5H2U 1N1 0.01207 0.40012 2.99625
14 5DEY 59T 0.02932 0.4049 3.0303
15 1RYO OXL 0.02271 0.41414 3.0581
16 1DZK PRZ 0.005135 0.41328 3.18471
17 3O2K DST 0.02386 0.40158 3.18841
18 2CHN NGT 0.01136 0.40135 3.18841
19 5CJF 520 0.01347 0.40165 3.22581
20 2WZ5 MET 0.006386 0.42318 3.26797
21 5GMH RX8 0.006304 0.41723 3.47826
22 3PH4 AOS 0.01055 0.41509 3.5503
23 5N53 8NB 0.02134 0.4037 3.58974
24 5KF6 FAD 0.01201 0.40387 3.76812
25 1GG6 APL 0.01061 0.40756 3.81679
26 3HEE R5P 0.00959 0.41714 4.02685
27 3ZJX BOG 0.002913 0.45147 4.15225
28 1Q8A HCS 0.02559 0.4009 4.34783
29 1GT4 UNA 0.008548 0.40332 4.40252
30 3I7V ATP 0.01676 0.40949 4.47761
31 2XZ9 PYR 0.02292 0.4046 4.62963
32 1Z03 OCH 0.02348 0.40194 4.63768
33 2DW7 SRT 0.01521 0.40718 4.92754
34 3KFF ZBT 0.01497 0.41195 4.93827
35 3KFF XBT 0.01497 0.41195 4.93827
36 4DSU BZI 0.005096 0.43893 5.29101
37 4D4U FUC 0.01438 0.41273 5.39683
38 3NC9 TR3 0.0002279 0.49417 5.43131
39 1U1J MET 0.01163 0.42154 5.50725
40 2NZ2 CIR 0.01064 0.41953 5.50725
41 2GJ5 VD3 0.01451 0.40817 5.55556
42 2GN2 C5P 0.01696 0.40271 5.55556
43 1S14 NOV 0.01836 0.40741 5.6701
44 2HW1 FRU 0.000001061 0.62849 6.04027
45 5L2J 70E 0.01377 0.42966 6.12245
46 3BRN SRO 0.01522 0.41367 7.00637
47 4LWU 20U 0.006618 0.41216 7.05882
48 4JH6 FCN 0.01613 0.40591 7.24638
49 4XMF HSM 0.01147 0.40071 7.6087
50 4H6B 10X 0.001522 0.44629 7.69231
51 4H6B 10Y 0.007846 0.41697 7.69231
52 1ULE GLA GAL NAG 0.004106 0.43689 8
53 4FHT DHB 0.02107 0.40706 8.28025
54 4AQ4 G3P 0.008037 0.42574 8.98551
55 5A5W GUO 0.02422 0.40068 10.2767
56 5TVM PUT 0.02218 0.4006 10.5882
57 5W4W 9WG 0.005441 0.42072 10.7246
58 4KBA 1QM 0.006776 0.41169 10.7246
59 2CJU PHX 0.004007 0.44459 11.5044
60 3WG3 A2G GAL NAG FUC 0.007534 0.42827 12.9213
61 1I82 BGC BGC 0.02084 0.40631 13.2275
62 2JG1 TA6 0.00004982 0.46017 14.2424
63 3B1Q NOS 0.000005181 0.54097 15.0307
64 4XDA RIB 0.00001171 0.54471 32.0388
65 4XDA ADP 0.00001171 0.54471 32.0388
66 1V1A KDG 0.00007201 0.52224 35.2751
67 2C49 ADN 0.000001403 0.56586 36.4238
68 2VAR KDF 0.00003867 0.47107 36.7412
69 2VAR KDG 0.00004141 0.46915 36.7412
70 1RKD RIB 0.00001888 0.41924 37.2168
71 1RKD ADP 0.04885 0.40383 37.2168
Pocket No.: 2; Query (leader) PDB : 2I6A; Ligand: 5I5; Similar sites found: 21
This union binding pocket(no: 2) in the query (biounit: 2i6a.bio1) has 23 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3PGU OLA 0.01073 0.41393 1.44928
2 4YRD 3IT 0.01515 0.41244 1.73913
3 1TIW TFB 0.0153 0.40327 2.02899
4 1KUJ MMA 0.007521 0.43238 2.25564
5 2HZL PYR 0.01342 0.41559 2.31884
6 1OUK 084 0.04143 0.41345 2.31884
7 5EOB 5QQ 0.0241 0.40429 2.50784
8 1KR3 113 0.02598 0.40302 2.58621
9 2J5V PCA 0.02253 0.41168 2.89855
10 4RW3 IPD 0.005664 0.43218 3.31126
11 2XMY CDK 0.02704 0.40791 3.3557
12 4AMF ACP 0.0177 0.41073 4.63768
13 5C5H 4YB 0.005973 0.40822 4.92754
14 4D4U FUC GAL 0.01345 0.40801 5.39683
15 4X5S AZM 0.01519 0.41374 5.60345
16 5L2J 6UL 0.01941 0.41541 6.12245
17 2FN1 SAL 0.02155 0.40302 6.37681
18 1VMK GUN 0.02394 0.40212 6.4982
19 1BHX ASP PHE GLU GLU ILE 0.01534 0.40633 6.80272
20 4UP4 GAL NAG 0.00932 0.4275 9.27536
21 2BOS GLA GAL 0.01313 0.40189 17.6471
Pocket No.: 3; Query (leader) PDB : 2I6A; Ligand: 5I5; Similar sites found: 21
This union binding pocket(no: 3) in the query (biounit: 2i6a.bio4) has 20 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4W6Z 8ID 0.02065 0.40403 1.44928
2 4O8A FAD 0.009776 0.41375 2.02899
3 4L2I NAD 0.03074 0.4029 2.28137
4 3I51 45C 0.005747 0.41714 2.96296
5 2Z49 AMG 0.01259 0.4076 3.76812
6 4YZC STU 0.02346 0.40139 3.76812
7 2J07 HDF 0.03341 0.40421 4.92754
8 2J07 FAD 0.03341 0.40421 4.92754
9 5A89 FMN 0.03052 0.4014 5.12821
10 4COQ SAN 0.01995 0.40133 6.07287
11 5T9F TYR 0.009642 0.42078 6.27306
12 4AVV GHE 0.02016 0.40398 6.37255
13 1Y9Q MED 0.02316 0.40197 6.77083
14 4Z2S NAG 0.02033 0.40722 7.04225
15 4Z2S NDG 0.02033 0.40722 7.04225
16 2OFD NGA 0.02383 0.40122 7.04225
17 1VJY 460 0.01805 0.40133 7.92079
18 3G5D 1N1 0.03696 0.40129 8.04196
19 1Q6O LG6 0.003445 0.41077 8.33333
20 2EG7 OTD 0.01272 0.40095 8.69565
21 1H8S AIC 0.01876 0.4008 9.12698
Pocket No.: 4; Query (leader) PDB : 2I6A; Ligand: 5I5; Similar sites found: 3
This union binding pocket(no: 4) in the query (biounit: 2i6a.bio2) has 20 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 5KF6 TFB 0.009585 0.41653 3.76812
2 2Z48 A2G 0.01382 0.40461 3.76812
3 3K4Z CBI 0.02807 0.40042 5.53633
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