Iodine in PDB 6qft: Structure of the Mitogen Activated Kinase Kinase 7 in Complex with Pyrazolopyrimidin 1B

All present enzymatic activity of Structure of the Mitogen Activated Kinase Kinase 7 in Complex with Pyrazolopyrimidin 1B:
2.7.12.2;

The structure of Structure of the Mitogen Activated Kinase Kinase 7 in Complex with Pyrazolopyrimidin 1B, PDB code: 6qft was solved by P.Wolle, M.P.Mueller, D.Rauh, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	49.24 / 2.70
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	60.400, 67.100, 85.000, 90.00, 90.00, 90.00
R / Rfree (%)	23.6 / 28.7

The binding sites of Iodine atom in the Structure of the Mitogen Activated Kinase Kinase 7 in Complex with Pyrazolopyrimidin 1B (pdb code 6qft). This binding sites where shown within 5.0 Angstroms radius around Iodine atom.
In total only one binding site of Iodine was determined in the Structure of the Mitogen Activated Kinase Kinase 7 in Complex with Pyrazolopyrimidin 1B, PDB code: 6qft:

Iodine binding site 1 out of 1 in the Structure of the Mitogen Activated Kinase Kinase 7 in Complex with Pyrazolopyrimidin 1B


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 1 of Structure of the Mitogen Activated Kinase Kinase 7 in Complex with Pyrazolopyrimidin 1B within 5.0Å range: probe atom residue distance (Å) B Occ A:I501 b:0.5 occ:1.00 I A:J0B501 0.0 0.5 1.0 C4 A:J0B501 2.1 89.8 1.0 N3 A:J0B501 3.1 0.9 1.0 C2 A:J0B501 3.2 77.7 1.0 O A:HOH608 3.3 63.7 1.0 N4 A:J0B501 3.6 62.0 1.0 C3 A:J0B501 3.9 66.6 1.0 O A:HOH632 4.0 70.4 1.0 CG A:MET212 4.0 50.9 1.0 N2 A:J0B501 4.3 83.8 1.0 CE A:LYS165 4.3 70.5 1.0 CB A:MET212 4.3 52.5 1.0 C1 A:J0B501 4.4 81.6 1.0 CB A:CYS276 4.5 56.1 1.0 CG2 A:VAL196 4.6 59.9 1.0 NZ A:LYS165 4.7 80.2 1.0 SD A:MET212 4.8 59.3 1.0 CE A:MET212 4.9 59.5 1.0 O A:CYS276 4.9 74.2 1.0 CD A:LYS165 5.0 58.9 1.0

P.Wolle, J.Engel, S.Smith, L.Goebel, E.Hennes, J.Lategahn, D.Rauh. Characterization of Covalent Pyrazolopyrimidine-MKK7 Complexes and A Report on A Unique Dfg-in/Leu-in Conformation of Mitogen-Activated Protein Kinase Kinase 7 (MKK7). J.Med.Chem. V. 62 5541 2019.
ISSN: ISSN 0022-2623
PubMed: 31083997
DOI: 10.1021/ACS.JMEDCHEM.9B00472