Iodine in PDB 6c67: Mycobacterium Tuberculosis Adenosine Kinase Bound to Iodotubercidin

All present enzymatic activity of Mycobacterium Tuberculosis Adenosine Kinase Bound to Iodotubercidin:
2.7.1.20;

The structure of Mycobacterium Tuberculosis Adenosine Kinase Bound to Iodotubercidin, PDB code: 6c67 was solved by R.A.Crespo, Tb Structural Genomics Consortium (Tbsgc), with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	34.69 / 2.11
Space group	P 41
Cell size a, b, c (Å), α, β, γ (°)	49.056, 49.056, 262.222, 90.00, 90.00, 90.00
R / Rfree (%)	19.4 / 23

The structure of Mycobacterium Tuberculosis Adenosine Kinase Bound to Iodotubercidin also contains other interesting chemical elements:

Sodium

(Na)

2 atoms

The binding sites of Iodine atom in the Mycobacterium Tuberculosis Adenosine Kinase Bound to Iodotubercidin (pdb code 6c67). This binding sites where shown within 5.0 Angstroms radius around Iodine atom.
In total 4 binding sites of Iodine where determined in the Mycobacterium Tuberculosis Adenosine Kinase Bound to Iodotubercidin, PDB code: 6c67:
Jump to Iodine binding site number: 1; 2; 3; 4;

Iodine binding site 1 out of 4 in the Mycobacterium Tuberculosis Adenosine Kinase Bound to Iodotubercidin


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 1 of Mycobacterium Tuberculosis Adenosine Kinase Bound to Iodotubercidin within 5.0Å range: probe atom residue distance (Å) B Occ A:I401 b:48.5 occ:1.00 IAE A:5ID401 0.0 48.5 1.0 C7 A:5ID401 2.1 39.4 1.0 HG B:SER36 2.8 82.4 1.0 O B:HOH501 2.9 43.2 1.0 OG B:SER36 3.1 68.5 1.0 C8 A:5ID401 3.2 44.0 1.0 C5 A:5ID401 3.2 39.9 1.0 HB2 A:PHE116 3.2 48.8 1.0 HE1 A:PHE102 3.3 45.4 1.0 HB3 A:GLN172 3.4 60.7 1.0 N6 A:5ID401 3.4 40.7 1.0 HB2 B:SER36 3.7 67.4 1.0 C6 A:5ID401 3.8 42.3 1.0 HD1 A:PHE102 3.9 45.4 1.0 CE1 A:PHE102 3.9 37.6 1.0 CB B:SER36 4.0 56.0 1.0 CB A:PHE116 4.0 40.5 1.0 HB3 A:PHE116 4.1 48.8 1.0 CD1 A:PHE102 4.3 37.6 1.0 N9 A:5ID401 4.3 43.7 1.0 CB A:GLN172 4.3 50.4 1.0 C4 A:5ID401 4.3 39.6 1.0 CD A:GLN172 4.3 65.4 1.0 NE2 A:GLN172 4.5 62.6 1.0 OE1 A:GLN172 4.5 72.7 1.0 HB3 B:SER36 4.5 67.4 1.0 HG3 A:GLN172 4.6 69.8 1.0 CG A:PHE116 4.6 40.0 1.0 HD1 A:PHE116 4.6 46.3 1.0 CG A:GLN172 4.7 58.0 1.0 HE22 A:GLN172 4.7 75.3 1.0 HB2 A:GLN172 4.7 60.7 1.0 HE21 A:GLN172 4.7 75.3 1.0 HB3 A:ALA114 4.7 51.7 1.0 CD1 A:PHE116 4.8 38.4 1.0 HA B:SER36 4.9 64.9 1.0 CZ A:PHE102 5.0 39.7 1.0

Iodine binding site 2 out of 4 in the Mycobacterium Tuberculosis Adenosine Kinase Bound to Iodotubercidin


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 2 of Mycobacterium Tuberculosis Adenosine Kinase Bound to Iodotubercidin within 5.0Å range: probe atom residue distance (Å) B Occ A:I402 b:54.6 occ:1.00 IAE A:5ID402 0.0 54.6 1.0 C7 A:5ID402 2.1 46.4 1.0 HG11 A:VAL255 3.0 57.2 1.0 HB1 A:ALA284 3.1 47.2 1.0 C8 A:5ID402 3.1 46.9 1.0 C5 A:5ID402 3.2 46.8 1.0 HG13 A:VAL255 3.3 57.2 1.0 CG1 A:VAL255 3.5 47.5 1.0 N6 A:5ID402 3.5 43.2 1.0 O A:HOH633 3.5 44.5 1.0 HB3 A:ALA284 3.5 47.2 1.0 O A:HOH588 3.6 37.9 1.0 HD22 A:LEU288 3.6 46.3 1.0 HA A:VAL285 3.7 39.3 1.0 CB A:ALA284 3.7 39.1 1.0 HG12 A:VAL255 3.8 57.2 1.0 C6 A:5ID402 3.8 45.3 1.0 O A:HOH557 3.9 44.8 1.0 C A:ALA284 4.0 36.6 1.0 HB2 A:LEU288 4.0 44.5 1.0 O A:ALA284 4.1 38.0 1.0 N A:VAL285 4.1 36.4 1.0 N9 A:5ID402 4.2 50.7 1.0 C4 A:5ID402 4.3 48.5 1.0 HB A:VAL285 4.4 43.8 1.0 CA A:VAL285 4.4 32.6 1.0 H A:VAL285 4.4 43.9 1.0 HG12 A:VAL243 4.5 49.8 1.0 CD2 A:LEU288 4.5 38.4 1.0 HB2 A:ALA284 4.5 47.2 1.0 CA A:ALA284 4.5 34.3 1.0 HG11 A:VAL243 4.6 49.8 1.0 HG23 A:VAL285 4.6 42.8 1.0 HD23 A:LEU288 4.6 46.3 1.0 HG21 A:VAL255 4.7 46.4 1.0 HB3 A:LEU288 4.8 44.5 1.0 HB A:VAL243 4.8 49.8 1.0 CB A:LEU288 4.8 36.9 1.0 CB A:VAL285 4.8 36.3 1.0 O5' A:5ID402 4.9 60.2 1.0 CB A:VAL255 4.9 39.2 1.0 O A:GLY225 4.9 39.7 1.0 HG22 A:VAL255 4.9 46.4 1.0 CG1 A:VAL243 5.0 41.3 1.0 HD13 A:LEU288 5.0 46.4 1.0

Iodine binding site 3 out of 4 in the Mycobacterium Tuberculosis Adenosine Kinase Bound to Iodotubercidin


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 3 of Mycobacterium Tuberculosis Adenosine Kinase Bound to Iodotubercidin within 5.0Å range: probe atom residue distance (Å) B Occ B:I401 b:49.9 occ:1.00 IAE B:5ID401 0.0 49.9 1.0 C7 B:5ID401 2.1 38.6 1.0 HG A:SER36 2.9 69.5 1.0 O A:HOH502 2.9 42.1 1.0 OG A:SER36 3.1 57.7 1.0 C8 B:5ID401 3.2 42.8 1.0 C5 B:5ID401 3.2 42.1 1.0 HB2 B:PHE116 3.2 54.4 1.0 HE1 B:PHE102 3.3 46.7 1.0 HB3 B:GLN172 3.4 60.8 1.0 N6 B:5ID401 3.5 44.2 1.0 HB2 A:SER36 3.7 62.6 1.0 C6 B:5ID401 3.8 43.6 1.0 HD1 B:PHE102 3.9 47.0 1.0 CE1 B:PHE102 3.9 38.8 1.0 CB A:SER36 4.0 52.0 1.0 CB B:PHE116 4.0 45.2 1.0 HB3 B:PHE116 4.1 54.4 1.0 CD1 B:PHE102 4.2 39.0 1.0 CB B:GLN172 4.3 50.5 1.0 N9 B:5ID401 4.3 43.8 1.0 CD B:GLN172 4.3 67.1 1.0 C4 B:5ID401 4.3 42.9 1.0 NE2 B:GLN172 4.4 64.7 1.0 HG3 B:GLN172 4.4 69.7 1.0 HD1 B:PHE116 4.5 48.3 1.0 OE1 B:GLN172 4.5 64.0 1.0 CG B:PHE116 4.5 44.2 1.0 HE21 B:GLN172 4.5 77.8 1.0 HE22 B:GLN172 4.6 77.8 1.0 CG B:GLN172 4.6 57.9 1.0 HB3 A:SER36 4.6 62.6 1.0 HB2 B:GLN172 4.6 60.8 1.0 HB3 B:ALA114 4.7 50.2 1.0 CD1 B:PHE116 4.7 40.1 1.0 HA A:SER36 4.9 59.3 1.0 CZ B:PHE102 5.0 36.0 1.0

Iodine binding site 4 out of 4 in the Mycobacterium Tuberculosis Adenosine Kinase Bound to Iodotubercidin


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 4 of Mycobacterium Tuberculosis Adenosine Kinase Bound to Iodotubercidin within 5.0Å range: probe atom residue distance (Å) B Occ B:I402 b:55.8 occ:1.00 IAE B:5ID402 0.0 55.8 1.0 C7 B:5ID402 2.1 51.7 1.0 HG11 B:VAL255 3.0 58.4 1.0 HB1 B:ALA284 3.1 46.5 1.0 C8 B:5ID402 3.1 50.5 1.0 C5 B:5ID402 3.2 49.2 1.0 HG13 B:VAL255 3.3 58.4 1.0 N6 B:5ID402 3.5 43.7 1.0 O B:HOH589 3.5 35.4 1.0 CG1 B:VAL255 3.5 48.5 1.0 HB3 B:ALA284 3.6 46.5 1.0 HD22 B:LEU288 3.6 46.3 1.0 O B:HOH614 3.6 39.6 1.0 HA B:VAL285 3.7 40.3 1.0 CB B:ALA284 3.8 38.5 1.0 C6 B:5ID402 3.8 45.1 1.0 HG12 B:VAL255 3.9 58.4 1.0 C B:ALA284 4.0 36.7 1.0 HB2 B:LEU288 4.0 46.1 1.0 O B:HOH546 4.1 42.8 1.0 O B:ALA284 4.1 36.5 1.0 N B:VAL285 4.1 38.9 1.0 N9 B:5ID402 4.3 53.2 1.0 C4 B:5ID402 4.3 49.7 1.0 HB B:VAL285 4.3 43.8 1.0 CA B:VAL285 4.4 33.4 1.0 HG12 B:VAL243 4.4 47.9 1.0 H B:VAL285 4.4 46.9 1.0 CD2 B:LEU288 4.5 38.4 1.0 HB2 B:ALA284 4.5 46.5 1.0 CA B:ALA284 4.5 33.6 1.0 HG11 B:VAL243 4.6 47.9 1.0 HG23 B:VAL285 4.6 43.7 1.0 HD23 B:LEU288 4.7 46.3 1.0 HG21 B:VAL255 4.7 46.3 1.0 HB B:VAL243 4.7 49.7 1.0 HB3 B:LEU288 4.7 46.1 1.0 CB B:LEU288 4.8 38.2 1.0 CB B:VAL285 4.8 36.3 1.0 HG22 B:VAL255 4.9 46.3 1.0 CB B:VAL255 4.9 41.1 1.0 CG1 B:VAL243 4.9 39.8 1.0 O B:GLY225 5.0 40.7 1.0 HD13 B:LEU288 5.0 50.3 1.0

R.A.Crespo, Q.Dang, N.E.Zhou, L.M.Guthrie, T.C.Snavely, W.Dong, K.A.Loesch, T.Suzuki, L.You, W.Wang, T.O'malley, T.Parish, D.B.Olsen, J.C.Sacchettini. Structure-Guided Drug Design of 6-Substituted Adenosine Analogues As Potent Inhibitors of Mycobacterium Tuberculosis Adenosine Kinase. J.Med.Chem. V. 62 4483 2019.
ISSN: ISSN 0022-2623
PubMed: 31002508
DOI: 10.1021/ACS.JMEDCHEM.9B00020