Iodine in PDB 2i6a: Human Adenosine Kinase in Complex with 5'-Deoxy-5-Iodotubercidin

The structure of Human Adenosine Kinase in Complex with 5'-Deoxy-5-Iodotubercidin, PDB code: 2i6a was solved by S.W.Muchmore, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	50.00 / 2.20
Space group	P 1
Cell size a, b, c (Å), α, β, γ (°)	61.850, 66.930, 87.140, 97.76, 103.70, 89.95
R / Rfree (%)	18.1 / 27.1

The binding sites of Iodine atom in the Human Adenosine Kinase in Complex with 5'-Deoxy-5-Iodotubercidin (pdb code 2i6a). This binding sites where shown within 5.0 Angstroms radius around Iodine atom.
In total 4 binding sites of Iodine where determined in the Human Adenosine Kinase in Complex with 5'-Deoxy-5-Iodotubercidin, PDB code: 2i6a:
Jump to Iodine binding site number: 1; 2; 3; 4;

Iodine binding site 1 out of 4 in the Human Adenosine Kinase in Complex with 5'-Deoxy-5-Iodotubercidin


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 1 of Human Adenosine Kinase in Complex with 5'-Deoxy-5-Iodotubercidin within 5.0Å range: probe atom residue distance (Å) B Occ A:I500 b:27.4 occ:1.00 I A:5I5500 0.0 27.4 1.0 C5 A:5I5500 2.0 13.7 1.0 C6 A:5I5500 3.1 22.4 1.0 C2 A:5I5500 3.2 50.8 1.0 O A:ILE39 3.6 17.7 1.0 N4 A:5I5500 3.6 19.2 1.0 C1 A:5I5500 3.8 1.0 1.0 CB A:ALA136 3.9 16.2 1.0 N A:ILE39 3.9 19.2 1.0 CE2 A:PHE170 4.1 7.7 1.0 CB A:GLN38 4.1 19.9 1.0 N A:ALA136 4.1 16.7 1.0 C A:ILE39 4.2 17.4 1.0 N3 A:5I5500 4.3 22.8 1.0 CZ A:PHE170 4.3 4.3 1.0 C3 A:5I5500 4.3 1.9 1.0 CE2 A:PHE201 4.3 10.7 1.0 SG A:CYS123 4.4 23.8 1.0 CD2 A:LEU40 4.4 1.0 1.0 C A:GLN38 4.4 24.7 1.0 CA A:GLN38 4.4 20.1 1.0 CA A:ILE39 4.5 17.3 1.0 CB A:LEU134 4.5 18.8 1.0 O A:LEU134 4.6 24.5 1.0 CG A:GLN38 4.6 1.0 1.0 CA A:ALA136 4.6 16.3 1.0 CZ A:PHE201 4.7 8.2 1.0 C A:LEU134 4.8 23.3 1.0 CD2 A:PHE170 4.8 4.5 1.0 OE1 A:GLN38 4.9 26.0 1.0 C A:ILE135 4.9 20.2 1.0 N A:LEU40 5.0 10.5 1.0

Iodine binding site 2 out of 4 in the Human Adenosine Kinase in Complex with 5'-Deoxy-5-Iodotubercidin


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 2 of Human Adenosine Kinase in Complex with 5'-Deoxy-5-Iodotubercidin within 5.0Å range: probe atom residue distance (Å) B Occ B:I500 b:27.9 occ:1.00 I B:5I5500 0.0 27.9 1.0 C5 B:5I5500 2.1 98.0 1.0 C6 B:5I5500 3.1 3.4 1.0 C2 B:5I5500 3.2 1.0 1.0 O B:ILE39 3.3 20.3 1.0 CB B:ALA136 3.7 14.7 1.0 N4 B:5I5500 3.8 24.7 1.0 N B:ILE39 3.8 19.9 1.0 C1 B:5I5500 3.9 46.7 1.0 C B:ILE39 4.0 19.9 1.0 N B:ALA136 4.1 16.1 1.0 CB B:GLN38 4.2 17.9 1.0 CE2 B:PHE170 4.2 10.8 1.0 C B:GLN38 4.2 20.3 1.0 CE2 B:PHE201 4.2 18.9 1.0 N3 B:5I5500 4.3 46.2 1.0 O B:LEU134 4.3 23.4 1.0 CZ B:PHE170 4.3 7.6 1.0 SG B:CYS123 4.3 22.0 1.0 C3 B:5I5500 4.4 4.0 1.0 CA B:GLN38 4.4 16.8 1.0 CA B:ILE39 4.4 18.1 1.0 CA B:ALA136 4.5 14.8 1.0 OE1 B:GLN38 4.6 27.5 1.0 CB B:LEU134 4.7 24.5 1.0 CD2 B:LEU40 4.7 20.8 1.0 C B:LEU134 4.8 24.5 1.0 CZ B:PHE201 4.8 17.5 1.0 C B:ILE135 4.9 20.7 1.0 O B:GLN38 4.9 18.5 1.0 N B:LEU40 4.9 16.6 1.0

Iodine binding site 3 out of 4 in the Human Adenosine Kinase in Complex with 5'-Deoxy-5-Iodotubercidin


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 3 of Human Adenosine Kinase in Complex with 5'-Deoxy-5-Iodotubercidin within 5.0Å range: probe atom residue distance (Å) B Occ C:I500 b:29.1 occ:1.00 I C:5I5500 0.0 29.1 1.0 C5 C:5I5500 2.1 25.4 1.0 C6 C:5I5500 3.1 15.2 1.0 C2 C:5I5500 3.2 1.0 1.0 O C:ILE39 3.4 28.3 1.0 CB C:ALA136 3.7 20.4 1.0 N4 C:5I5500 3.8 14.3 1.0 N C:ILE39 3.8 18.6 1.0 C1 C:5I5500 3.9 42.9 1.0 CE2 C:PHE170 4.0 15.4 1.0 C C:ILE39 4.1 25.3 1.0 C C:GLN38 4.1 19.4 1.0 N C:ALA136 4.1 19.6 1.0 CB C:GLN38 4.2 15.5 1.0 O C:LEU134 4.3 20.3 1.0 CA C:GLN38 4.3 16.4 1.0 N3 C:5I5500 4.3 14.6 1.0 CE2 C:PHE201 4.3 12.1 1.0 CZ C:PHE170 4.3 12.6 1.0 C3 C:5I5500 4.4 10.0 1.0 CA C:ILE39 4.4 18.1 1.0 CA C:ALA136 4.5 20.1 1.0 CB C:LEU134 4.5 14.3 1.0 SG C:CYS123 4.5 23.2 1.0 C C:LEU134 4.7 20.6 1.0 CD2 C:PHE170 4.8 13.6 1.0 CZ C:PHE201 4.8 10.2 1.0 O C:GLN38 4.8 15.2 1.0 CD2 C:LEU40 4.8 30.3 1.0 C C:ILE135 4.9 19.9 1.0 OE1 C:GLN38 4.9 12.1 1.0 CG C:GLN38 4.9 9.7 1.0 N C:LEU40 4.9 22.3 1.0

Iodine binding site 4 out of 4 in the Human Adenosine Kinase in Complex with 5'-Deoxy-5-Iodotubercidin


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 4 of Human Adenosine Kinase in Complex with 5'-Deoxy-5-Iodotubercidin within 5.0Å range: probe atom residue distance (Å) B Occ D:I500 b:26.2 occ:1.00 I D:5I5500 0.0 26.2 1.0 C5 D:5I5500 2.1 28.4 1.0 C2 D:5I5500 3.1 28.6 1.0 C6 D:5I5500 3.1 9.9 1.0 O D:ILE39 3.4 1.0 1.0 N4 D:5I5500 3.5 29.9 1.0 CB D:ALA136 3.6 12.3 1.0 C1 D:5I5500 3.7 5.5 1.0 N D:ILE39 3.9 1.0 1.0 C D:ILE39 3.9 2.2 1.0 N D:ALA136 4.0 11.1 1.0 CE2 D:PHE170 4.2 15.9 1.0 C D:GLN38 4.3 7.9 1.0 CB D:GLN38 4.3 7.5 1.0 N3 D:5I5500 4.3 21.9 1.0 CE2 D:PHE201 4.3 10.9 1.0 C3 D:5I5500 4.3 2.1 1.0 CZ D:PHE170 4.3 13.5 1.0 O D:LEU134 4.3 16.3 1.0 CA D:ALA136 4.4 12.4 1.0 CA D:ILE39 4.4 1.0 1.0 CA D:GLN38 4.5 6.2 1.0 SG D:CYS123 4.5 15.6 1.0 N D:LEU40 4.7 3.4 1.0 CZ D:PHE201 4.7 8.8 1.0 C D:LEU134 4.7 17.5 1.0 CB D:LEU134 4.7 13.5 1.0 CD2 D:LEU40 4.8 9.6 1.0 C D:ILE135 4.8 15.6 1.0 CD2 D:PHE170 4.9 12.3 1.0 O D:GLN38 5.0 7.4 1.0

S.W.Muchmore, R.A.Smith, A.O.Stewart, M.D.Cowart, A.Gomtsyan, M.A.Matulenko, H.Yu, J.M.Severin, S.S.Bhagwat, C.H.Lee, E.A.Kowaluk, M.F.Jarvis, C.L.Jakob. Crystal Structures of Human Adenosine Kinase Inhibitor Complexes Reveal Two Distinct Binding Modes. J.Med.Chem. V. 49 6726 2006.
ISSN: ISSN 0022-2623
PubMed: 17154503
DOI: 10.1021/JM060189A