Chlorine in PDB 7a6i: Crystal Structure of Egfr-T790M/V948R in Complex with LDC8201

All present enzymatic activity of Crystal Structure of Egfr-T790M/V948R in Complex with LDC8201:
2.7.10.1;

The structure of Crystal Structure of Egfr-T790M/V948R in Complex with LDC8201, PDB code: 7a6i was solved by J.Niggenaber, M.P.Mueller, D.Rauh, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	45.08 / 2.40
Space group	I 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	68.76, 90.16, 107.72, 90, 90, 90
R / Rfree (%)	20.2 / 23.9

The binding sites of Chlorine atom in the Crystal Structure of Egfr-T790M/V948R in Complex with LDC8201 (pdb code 7a6i). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total only one binding site of Chlorine was determined in the Crystal Structure of Egfr-T790M/V948R in Complex with LDC8201, PDB code: 7a6i:

Chlorine binding site 1 out of 1 in the Crystal Structure of Egfr-T790M/V948R in Complex with LDC8201


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Crystal Structure of Egfr-T790M/V948R in Complex with LDC8201 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1105 b:72.8 occ:1.00 CL1 A:R1W1105 0.0 72.8 1.0 CBC A:R1W1105 1.7 55.1 1.0 CBB A:R1W1105 2.6 46.5 1.0 CBE A:R1W1105 2.7 48.5 1.0 CAH A:R1W1105 3.1 44.7 1.0 CAI A:R1W1105 3.3 46.5 1.0 CAG A:R1W1105 3.3 44.1 1.0 CBF A:R1W1105 3.4 45.0 1.0 O A:HOH1212 3.5 61.9 1.0 CBA A:R1W1105 3.9 47.2 1.0 CAY A:R1W1105 3.9 45.6 1.0 CAF A:R1W1105 3.9 43.7 1.0 CBG A:R1W1105 4.0 44.6 1.0 CG1 A:VAL726 4.2 33.9 1.0 CBH A:R1W1105 4.2 43.1 1.0 CG2 A:VAL726 4.2 36.6 1.0 CD1 A:LEU844 4.3 32.7 1.0 NAZ A:R1W1105 4.4 44.8 1.0 O A:HOH1216 4.5 60.9 1.0 CD2 A:LEU844 4.5 37.5 1.0 CAJ A:R1W1105 4.6 47.9 1.0 CB A:VAL726 4.7 40.7 1.0 NAE A:R1W1105 4.8 46.0 1.0 NAX A:R1W1105 4.9 46.6 1.0

J.Lategahn, H.L.Tumbrink, C.Schultz-Fademrecht, A.Heimsoeth, L.Werr, J.Niggenaber, M.Keul, F.Parmaksiz, M.Baumann, S.Menninger, E.Zent, I.Landel, J.Weisner, K.Jeyakumar, L.Heyden, N.Russ, F.Muller, C.Lorenz, J.Bragelmann, I.Spille, T.Grabe, M.P.Muller, J.M.Heuckmann, B.M.Klebl, P.Nussbaumer, M.L.Sos, D.Rauh. Insight Into Targeting EXON20 Insertion Mutations of the Epidermal Growth Factor Receptor with Wild Type-Sparing Inhibitors. J.Med.Chem. V. 65 6643 2022.
ISSN: ISSN 0022-2623
PubMed: 35486541
DOI: 10.1021/ACS.JMEDCHEM.1C02080