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Receptor
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
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
5I5 A:500;
B:500;
C:500;
D:500;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
ic50 = 0.9 nM
376.15 C11 H13 I N4 O3 C[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-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
Ligand no: 1; Ligand: 5I5; Similar ligands found: 6
No: Ligand ECFP6 Tc MDL keys Tc
1 5I5 1 1
2 5ID 0.672414 0.861538
3 5AD 0.453125 0.913793
4 EKH 0.405797 0.833333
5 FTU 0.4 0.833333
6 EKK 0.4 0.833333
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: 174
This union binding pocket(no: 1) in the query (biounit: 2i6a.bio3) has 21 residues
No: Leader PDB Ligand Sequence Similarity
1 2QK4 ATP 1.44928
2 4QCK ASD 1.44928
3 5J5R 6G1 1.44928
4 5J5R IMP 1.44928
5 1GTE FMN 1.44928
6 1GTE IUR 1.44928
7 2EB5 OXL 1.49813
8 1Y0G 8PP 1.57068
9 3E2M E2M 1.62162
10 3JQ3 ADP 1.73913
11 5GUD NDP 1.73913
12 5GUD 2IT 1.73913
13 4PTN GXV 1.73913
14 4EU7 CIT 1.73913
15 5ISY NAD 1.9305
16 1UA4 BGC 2.02899
17 1UA4 GLC 2.02899
18 1OFL NGK GCD 2.02899
19 4O8A FAD 2.02899
20 5DRB 5FJ 2.06186
21 2P7Q GG6 2.25564
22 1KUJ MMA 2.25564
23 4RD0 GDP 2.31884
24 4WHZ 3NL 2.31884
25 4WOE ADP 2.31884
26 2HZL PYR 2.31884
27 5XVG 8FX 2.38908
28 4MNS 2AX 2.51572
29 5F6U 5VK 2.54777
30 2B7N NTM 2.5641
31 5BVE 4VG 2.6087
32 5G3R 89A 2.6087
33 3BOF HCS 2.6087
34 3PE2 E1B 2.67062
35 4GN8 ASO 2.67559
36 1VBO MAN 2.68456
37 6CI9 NAP 2.7027
38 1DMY AZM 2.82258
39 3ZV6 4HB 2.84698
40 4AG8 AXI 2.8481
41 4WZ8 3W7 2.89855
42 6B9T 2HE 2.89855
43 5X3R 7Y3 2.92683
44 5JSP DQY 2.98507
45 5H2U 1N1 2.99625
46 5DEY 59T 3.0303
47 1RYO OXL 3.0581
48 2YC5 6BC 3.07018
49 3BGD PM6 3.07692
50 5TED SKM 3.09735
51 5OFW 9TW 3.13901
52 1DZK PRZ 3.18471
53 4M3P HCS 3.18841
54 5L2R MLA 3.18841
55 3HQP OXL 3.18841
56 3O2K DST 3.18841
57 2CHN NGT 3.18841
58 5CJF 520 3.22581
59 5FYR INS 3.3557
60 5JDA SIN 3.47826
61 5GMH RX8 3.47826
62 5EO8 TFU 3.53698
63 3PH4 AOS 3.5503
64 3CQD ATP 3.55987
65 5IH9 6BF 3.58209
66 5N53 8NB 3.58974
67 4URF 1PS 3.62903
68 2DIO EOD 3.7234
69 5T9C G3P 3.73134
70 5KF6 FAD 3.76812
71 6B9R 2HE 3.76812
72 1GG6 APL 3.81679
73 5K6A 6QT 3.81944
74 3JQ9 AX1 3.81944
75 4RYV ZEA 3.87097
76 2JIG PD2 4.01786
77 3HEE R5P 4.02685
78 5OD2 GLC 4.05797
79 1SJD NPG 4.05797
80 4JGP PYR 4.14747
81 3ZJX BOG 4.15225
82 2FUE M1P 4.19847
83 3P7N FMN 4.26357
84 2O1O RIS 4.34783
85 5UGH 8AJ 4.34783
86 1Q8A HCS 4.34783
87 1GT4 UNA 4.40252
88 2X34 UQ8 4.41989
89 6GNO XDI 4.44444
90 2X32 OTP 4.46927
91 3I7V ATP 4.47761
92 2XZ9 PYR 4.62963
93 1Z03 OCH 4.63768
94 4OB6 S2T 4.69208
95 3NNT DQA 4.71014
96 6FOG OXL 4.91071
97 5O0J GLC 4.92754
98 3B8X G4M 4.92754
99 2DW7 SRT 4.92754
100 3KFF ZBT 4.93827
101 3KFF XBT 4.93827
102 3L9R L9R 5.10204
103 5OCG 9R5 5.29101
104 4D52 GXL 5.39683
105 4D52 GIV 5.39683
106 4D4U FUC 5.39683
107 3NC9 TR3 5.43131
108 1U1J MET 5.50725
109 2NZ2 CIR 5.50725
110 1WYV PLP AOA 5.50725
111 2GN2 C5P 5.55556
112 4JNA FAD 5.58824
113 1S14 NOV 5.6701
114 1SDW IYT 5.73248
115 6FA4 D1W 5.78035
116 2HW1 FRU 6.04027
117 5WL1 CUY 6.06061
118 5O9W AKG 6.37681
119 5OO5 UUA 6.45161
120 4UIB GWX 6.51466
121 5J5Z FAD 6.66667
122 5XQW 8EU 6.91244
123 3BRN SRO 7.00637
124 3E8N ATP 7.03812
125 3E8N VRA 7.03812
126 4LWU 20U 7.05882
127 1Y7P RIP 7.17489
128 4JH6 FCN 7.24638
129 5JNW 6LJ 7.54717
130 4XMF HSM 7.6087
131 4H6B 10Y 7.69231
132 4H6B 10X 7.69231
133 4OIT MAN 7.9646
134 1ULE GLA GAL NAG 8
135 4XF6 ADP 8.05861
136 4XF6 INS 8.05861
137 4XF6 LIP 8.05861
138 3G08 FEE 8.08081
139 1ERB ETR 8.19672
140 2BOY BHO 8.26772
141 4FHT DHB 8.28025
142 1Q6O LG6 8.33333
143 4M26 AKG 8.69565
144 5O5Y GLC 8.98551
145 4AQ4 G3P 8.98551
146 4LIT AKG 9.09091
147 5A5W GUO 10.2767
148 1N62 MCN 10.4348
149 5TVM PUT 10.5882
150 4KBA 1QM 10.7246
151 3MMH SME 10.7784
152 1Z6K OAA 10.9215
153 2CM4 RCL 11.3333
154 2CJU PHX 11.5044
155 3CF6 SP1 11.5942
156 5E62 Z3Q GAL 5N6 12.0805
157 4J6W C 12.1951
158 5TBM 79A 12.8205
159 3WG3 A2G GAL NAG FUC 12.9213
160 5YJS SAL 13.0435
161 2HO2 PRO PRO PRO PRO PRO PRO PRO PRO PRO LEU 13.1579
162 1I82 BGC BGC 13.2275
163 2JG1 TA6 14.2424
164 5K21 6QF 14.8936
165 3B1Q NOS 15.0307
166 5N0L ILE 20.7547
167 4XDA ADP 32.0388
168 4XDA RIB 32.0388
169 1V1A KDG 35.2751
170 2C49 ADN 36.4238
171 2VAR KDF 36.7412
172 2VAR KDG 36.7412
173 1RKD ADP 37.2168
174 1RKD RIB 37.2168
Pocket No.: 2; Query (leader) PDB : 2I6A; Ligand: 5I5; Similar sites found with APoc: 46
This union binding pocket(no: 2) in the query (biounit: 2i6a.bio1) has 23 residues
No: Leader PDB Ligand Sequence Similarity
1 1KJ1 MAN None
2 3PGU OLA 1.44928
3 4YRD 3IT 1.73913
4 1RJW ETF 1.76991
5 1TIW TFB 2.02899
6 1TIW FAD 2.02899
7 3WUC GLC GAL 2.18978
8 1OUK 084 2.31884
9 4Y9T PA1 2.31884
10 5EOB 5QQ 2.50784
11 1KR3 113 2.58621
12 1GPM CIT 2.6087
13 2J5V PCA 2.89855
14 3I51 45C 2.96296
15 4RW3 IPD 3.31126
16 2XMY CDK 3.3557
17 4NMC FAD 3.76812
18 4NMC 2OP 3.76812
19 2TPS TPS 3.96476
20 4GNC ASO 4.34783
21 4AMF ACP 4.63768
22 5YRV 5AD 4.63768
23 5C5H 4YB 4.92754
24 1ZDQ MSM 4.92754
25 4D4U FUC GAL 5.39683
26 4X5S AZM 5.60345
27 4RKX 3S9 5.74713
28 5KJW 53C 5.7971
29 5F7J ADE 5.9375
30 5T9F TYR 6.27306
31 2FN1 SAL 6.37681
32 5XWC 8GL 6.37681
33 5XWC 2IT 6.37681
34 5XWC NAP 6.37681
35 1VMK GUN 6.4982
36 3WUD GLC GAL 6.61765
37 1BHX ASP PHE GLU GLU ILE 6.80272
38 3RUG DB6 8.08081
39 5Y80 IRE 8.78378
40 4UP4 GAL NAG 9.27536
41 3L5R 47X 9.83607
42 4XZ3 ACP 10
43 5EZU MYR 10.1124
44 2BOS GLA GAL 17.6471
45 3NZ1 3NY 18.3908
46 5OKT 9XK 18.5507
Pocket No.: 3; Query (leader) PDB : 2I6A; Ligand: 5I5; Similar sites found with APoc: 50
This union binding pocket(no: 3) in the query (biounit: 2i6a.bio4) has 20 residues
No: Leader PDB Ligand Sequence Similarity
1 2OEM 1AE 1.73913
2 4DBH OXL 2.08333
3 4L2I NAD 2.28137
4 4C1K PEP 2.29008
5 4G7A AZM 2.41935
6 6ALW BMJ 2.43056
7 6ALW BNV 2.43056
8 5YF9 NIO 2.65487
9 5K4W THR 3.11526
10 3DR4 G4M 3.18841
11 5MB4 NAG 3.18841
12 2Z49 AMG 3.76812
13 3PPQ CHT 3.76812
14 4YZC STU 3.76812
15 2DFV NAD 3.76812
16 3E85 BSU 3.79747
17 2FNU PMP UD1 4.05797
18 4B2Z P5S 4.63768
19 1T9D FAD 4.92754
20 1T9D 1MM 4.92754
21 1T9D PYD 4.92754
22 1T9D P25 4.92754
23 2J07 HDF 4.92754
24 2J07 FAD 4.92754
25 5WKC FAD 4.92754
26 5A89 FMN 5.12821
27 4XJ6 GH3 5.21739
28 1YBH FAD 5.50725
29 2OJW ADP 5.7971
30 4COQ SAN 6.07287
31 1ME8 RVP 6.08696
32 5AHN IMP 6.33947
33 4AVV GHE 6.37255
34 4AVV CD 6.37255
35 1Y9Q MED 6.77083
36 5HWV MBN 6.92308
37 4Z2S NDG 7.04225
38 4Z2S NAG 7.04225
39 2OFD NGA 7.04225
40 1VJY 460 7.92079
41 3QUZ QUV 8.08081
42 3SCM LGN 8.08081
43 1S16 ANP 8.69565
44 2EG7 OTD 8.69565
45 1H8S AIC 9.12698
46 1PVN MZP 9.85507
47 3SXS PP2 10.4478
48 5W4W 9WG 10.7246
49 3HUJ AGH 13.3803
50 4Y24 TD2 17.5325
Pocket No.: 4; Query (leader) PDB : 2I6A; Ligand: 5I5; Similar sites found with APoc: 16
This union binding pocket(no: 4) in the query (biounit: 2i6a.bio2) has 20 residues
No: Leader PDB Ligand Sequence Similarity
1 1GTE FAD 1.44928
2 5A1S FLC 2.02899
3 5HA0 LTD 2.5641
4 3TFC PEP 2.6087
5 2VQ5 HBA 3.48259
6 5KF6 TFB 3.76812
7 2Z48 A2G 3.76812
8 1IIU RTL 4.02299
9 4DOO DAO 4.39024
10 4O9S 2RY 4.65116
11 4TQK NAG 4.92754
12 3K4Z CBI 5.53633
13 5LDQ NAP 5.64972
14 5FPN KYD 6.66667
15 5FPE 3TR 6.66667
16 2YJ0 420 8.69565
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