Chlorine in PDB 8hv4: Crystal Structure of EGFR_TMX in Complex with Covalently Bound Fragment 4

All present enzymatic activity of Crystal Structure of EGFR_TMX in Complex with Covalently Bound Fragment 4:
2.7.10.1;

The structure of Crystal Structure of EGFR_TMX in Complex with Covalently Bound Fragment 4, PDB code: 8hv4 was solved by P.Dokurno, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	20.00 / 2.20
Space group	I 2 3
Cell size a, b, c (Å), α, β, γ (°)	144.722, 144.722, 144.722, 90, 90, 90
R / Rfree (%)	23.7 / 27.5

The binding sites of Chlorine atom in the Crystal Structure of EGFR_TMX in Complex with Covalently Bound Fragment 4 (pdb code 8hv4). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 3 binding sites of Chlorine where determined in the Crystal Structure of EGFR_TMX in Complex with Covalently Bound Fragment 4, PDB code: 8hv4:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in the Crystal Structure of EGFR_TMX in Complex with Covalently Bound Fragment 4


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_TMX in Complex with Covalently Bound Fragment 4 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1104 b:60.8 occ:1.00 OD1 A:ASN816 3.7 38.5 1.0 C13 A:PE51101 3.9 53.3 0.5 CB A:ALA972 4.0 28.9 1.0 OG A:SER969 4.2 34.1 1.0 C14 A:PE51101 4.2 51.2 0.5 CB A:SER969 4.3 23.5 1.0 CA A:SER969 4.4 23.4 1.0 CG2 A:VAL819 4.5 25.1 1.0 O8 A:PE51101 4.7 49.9 0.5 CG1 A:VAL819 4.8 22.5 1.0 CG A:ASN816 4.8 39.0 1.0 O A:SER969 4.8 27.0 1.0 CB A:VAL819 5.0 21.5 1.0

Chlorine binding site 2 out of 3 in the Crystal Structure of EGFR_TMX in Complex with Covalently Bound Fragment 4


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Crystal Structure of EGFR_TMX in Complex with Covalently Bound Fragment 4 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1105 b:67.9 occ:1.00 O A:ALA859 3.8 51.8 1.0 CG2 A:VAL765 4.0 39.4 1.0 CD1 A:TYR764 4.5 36.1 1.0 O A:ASP761 4.8 46.3 1.0 C A:ALA859 4.9 49.4 1.0 CB A:ASP761 4.9 51.5 1.0 CE1 A:TYR764 4.9 37.5 1.0 NZ A:LYS860 4.9 85.5 1.0 CA A:LYS860 4.9 49.7 1.0 CG A:ASP761 4.9 56.5 1.0 CD A:LYS860 4.9 72.5 1.0

Chlorine binding site 3 out of 3 in the Crystal Structure of EGFR_TMX in Complex with Covalently Bound Fragment 4


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Crystal Structure of EGFR_TMX in Complex with Covalently Bound Fragment 4 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1106 b:79.3 occ:1.00 CG2 A:ILE1018 3.4 52.1 1.0 CD A:PRO1019 4.0 53.0 1.0 CB A:ILE1018 4.0 51.0 1.0 OE2 A:GLU736 4.2 46.6 1.0 O A:HOH1208 4.3 35.4 1.0 NH1 A:ARG705 4.5 51.6 1.0 OH A:TYR1016 4.5 32.6 1.0 CA A:ILE1018 4.5 47.6 1.0 CD A:GLU736 4.8 55.5 1.0 CG A:PRO1019 4.9 54.0 1.0

N.Kuki, D.L.Walmsley, K.Kanai, S.Takechi, M.Yoshida, R.Murakami, K.Takano, Y.Tominaga, M.Takahashi, S.Ito, N.Nakao, H.Angove, L.M.Baker, E.Carter, P.Dokurno, L.L.Strat, A.T.Macias, C.A.Molyneaux, J.B.Murray, A.E.Surgenor, T.Hamada, R.E.Hubbard. A Covalent Fragment-Based Strategy Targeting A Novel Cysteine to Inhibit Activity of Mutant Egfr Kinase. Rsc Med Chem 2023.
ISSN: ESSN 2632-8682
DOI: 10.1039/D3MD00439B