Chlorine in PDB 5wl7: Crystal Structure of Chalcone Isomerase Engineered From Ancestral Inference (Ancchi*)

The structure of Crystal Structure of Chalcone Isomerase Engineered From Ancestral Inference (Ancchi*), PDB code: 5wl7 was solved by J.R.Burke, M.Kaltenbach, D.S.Tawfik, J.P.Noel, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	47.07 / 1.90
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	50.440, 65.440, 94.140, 90.00, 90.00, 90.00
R / Rfree (%)	17.6 / 20.6

The binding sites of Chlorine atom in the Crystal Structure of Chalcone Isomerase Engineered From Ancestral Inference (Ancchi*) (pdb code 5wl7). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Crystal Structure of Chalcone Isomerase Engineered From Ancestral Inference (Ancchi*), PDB code: 5wl7:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Crystal Structure of Chalcone Isomerase Engineered From Ancestral Inference (Ancchi*)


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 Chalcone Isomerase Engineered From Ancestral Inference (Ancchi*) within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl301 b:36.1 occ:0.91 H A:LYS44 2.4 35.5 1.0 HZ3 A:LYS97 2.7 52.3 1.0 HZ2 A:LYS97 3.0 52.3 1.0 NZ A:LYS97 3.2 43.6 1.0 N A:LYS44 3.2 29.6 1.0 HE2 A:LYS97 3.3 48.7 1.0 HB2 A:LYS44 3.3 37.7 1.0 HG3 A:LYS44 3.6 39.9 1.0 CE A:LYS97 3.8 40.6 1.0 CA A:ILE43 3.8 25.8 1.0 HD2 A:LYS44 3.9 56.7 1.0 CB A:LYS44 4.0 31.4 1.0 HZ1 A:LYS97 4.0 52.3 1.0 C A:ILE43 4.0 26.1 1.0 CB A:ILE43 4.0 29.4 1.0 CA A:LYS44 4.1 29.1 1.0 CG A:LYS44 4.1 33.2 1.0 HE3 A:LYS97 4.3 48.7 1.0 O A:LYS44 4.3 34.4 1.0 CG2 A:ILE43 4.4 37.3 1.0 HZ2 A:LYS44 4.5 0.7 1.0 CD A:LYS44 4.6 47.3 1.0 C A:LYS44 4.8 28.0 1.0 O A:GLU42 4.8 33.3 1.0 HD2 A:LYS97 4.8 59.8 1.0 HB3 A:LYS44 4.8 37.7 1.0 HA A:LYS44 5.0 35.0 1.0 CD A:LYS97 5.0 49.9 1.0

Chlorine binding site 2 out of 2 in the Crystal Structure of Chalcone Isomerase Engineered From Ancestral Inference (Ancchi*)


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 Chalcone Isomerase Engineered From Ancestral Inference (Ancchi*) within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl302 b:28.6 occ:0.76 HG1 A:THR46 2.4 34.6 1.0 HE1 A:TYR104 2.9 36.8 1.0 HD12 A:ILE48 3.0 47.5 1.0 HG11 A:VAL93 3.0 28.3 1.0 NE A:ARG34 3.1 39.8 1.0 OH A:TYR104 3.2 30.9 1.0 OG1 A:THR46 3.3 28.8 1.0 NH2 A:ARG34 3.3 31.4 1.0 HG22 A:THR46 3.3 34.2 1.0 O A:HOH507 3.3 42.2 1.0 HG13 A:VAL93 3.3 28.3 1.0 HG23 A:VAL108 3.5 41.8 1.0 HG12 A:ILE48 3.5 32.2 1.0 CE1 A:TYR104 3.6 30.7 1.0 CG1 A:VAL93 3.6 23.6 1.0 CZ A:ARG34 3.7 44.4 1.0 HG21 A:VAL93 3.7 32.4 1.0 CD1 A:ILE48 3.8 39.6 1.0 CZ A:TYR104 3.8 31.1 1.0 HH A:TYR104 3.8 37.0 1.0 CE A:MET189 4.0 46.8 1.0 HD13 A:ILE48 4.0 47.5 1.0 HG22 A:VAL93 4.0 32.4 1.0 HB A:THR46 4.0 33.1 1.0 CB A:THR46 4.0 27.6 1.0 CG2 A:THR46 4.0 28.5 1.0 CG1 A:ILE48 4.1 26.9 1.0 SD A:MET189 4.1 41.6 1.0 CD A:ARG34 4.2 34.6 1.0 HG13 A:ILE48 4.2 32.2 1.0 CG2 A:VAL93 4.2 27.0 1.0 CG2 A:VAL108 4.2 34.8 1.0 HG22 A:VAL108 4.3 41.8 1.0 HG12 A:VAL93 4.3 28.3 1.0 HG21 A:THR46 4.4 34.2 1.0 HG21 A:VAL108 4.4 41.8 1.0 CB A:VAL93 4.5 21.5 1.0 HD11 A:ILE48 4.6 47.5 1.0 CB A:ARG34 4.7 27.6 1.0 CD1 A:TYR104 4.8 31.0 1.0 HG23 A:THR46 4.8 34.2 1.0 HG12 A:VAL108 4.9 36.2 1.0 NH1 A:ARG34 5.0 34.7 1.0

M.Kaltenbach, J.R.Burke, M.Dindo, A.Pabis, F.S.Munsberg, A.Rabin, S.C.L.Kamerlin, J.P.Noel, D.S.Tawfik. Evolution of Chalcone Isomerase From A Noncatalytic Ancestor. Nat. Chem. Biol. V. 14 548 2018.
ISSN: ESSN 1552-4469
PubMed: 29686356
DOI: 10.1038/S41589-018-0042-3