Chlorine in PDB 5wkr: Crystal Structure of Chalcone Isomerase Engineered From Ancestral Inference Complexed with Naringenin (Anccc)

The structure of Crystal Structure of Chalcone Isomerase Engineered From Ancestral Inference Complexed with Naringenin (Anccc), PDB code: 5wkr 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)	33.51 / 1.40
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	56.080, 69.450, 128.000, 90.00, 90.00, 90.00
R / Rfree (%)	13.7 / 16.7

The binding sites of Chlorine atom in the Crystal Structure of Chalcone Isomerase Engineered From Ancestral Inference Complexed with Naringenin (Anccc) (pdb code 5wkr). 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 Complexed with Naringenin (Anccc), PDB code: 5wkr:
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 Complexed with Naringenin (Anccc)


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 Complexed with Naringenin (Anccc) within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl302 b:21.1 occ:1.00 HH11 A:ARG34 2.3 40.7 1.0 HH A:TYR104 2.4 23.5 1.0 HG1 A:THR46 2.4 21.3 1.0 HE1 A:PHE189 2.9 22.2 1.0 HG21 A:THR46 3.0 18.5 1.0 HE1 A:TYR104 3.0 22.0 1.0 HD12 A:ILE93 3.1 27.0 1.0 HD2 A:ARG34 3.1 28.9 1.0 NH1 A:ARG34 3.2 33.9 1.0 OH A:TYR104 3.2 19.6 1.0 OG1 A:THR46 3.2 17.8 1.0 HD3 A:ARG34 3.3 28.9 1.0 HD11 A:ILE48 3.4 22.1 1.0 HH12 A:ARG34 3.5 40.7 1.0 HG21 A:ILE93 3.5 21.3 1.0 HG23 A:ILE93 3.6 21.3 1.0 CD A:ARG34 3.6 24.1 1.0 CE1 A:TYR104 3.7 18.3 1.0 CG2 A:THR46 3.7 15.4 1.0 HG12 A:ILE48 3.7 18.4 1.0 CE1 A:PHE189 3.8 18.5 1.0 CZ A:TYR104 3.9 17.8 1.0 CB A:THR46 3.9 15.9 1.0 CD1 A:ILE93 4.0 22.5 1.0 HG23 A:THR46 4.0 18.5 1.0 HB A:THR46 4.0 19.0 1.0 CG2 A:ILE93 4.0 17.8 1.0 HZ A:PHE189 4.0 22.4 1.0 HD11 A:ILE93 4.2 27.0 1.0 CD1 A:ILE48 4.2 18.4 1.0 CZ A:ARG34 4.2 31.2 1.0 CG1 A:ILE48 4.3 15.3 1.0 HG13 A:ILE48 4.3 18.4 1.0 HG21 A:VAL195 4.3 25.1 1.0 HG13 A:ILE93 4.3 26.8 1.0 NE A:ARG34 4.4 26.4 1.0 CZ A:PHE189 4.4 18.7 1.0 HB2 A:ARG34 4.4 25.6 1.0 HD13 A:ILE48 4.5 22.1 1.0 HG22 A:THR46 4.5 18.5 1.0 HB3 A:ARG34 4.5 25.6 1.0 CG1 A:ILE93 4.6 22.4 1.0 HD13 A:ILE93 4.6 27.0 1.0 HD11 A:LEU108 4.7 24.4 0.5 HG22 A:ILE93 4.7 21.3 1.0 CB A:ARG34 4.8 21.4 1.0 CG A:ARG34 4.8 22.6 1.0 HD21 A:LEU108 4.9 26.0 0.5 CD1 A:PHE189 4.9 18.0 1.0 HD1 A:PHE189 4.9 21.6 1.0 HD12 A:ILE48 5.0 22.1 1.0 CB A:ILE93 5.0 16.9 1.0

Chlorine binding site 2 out of 2 in the Crystal Structure of Chalcone Isomerase Engineered From Ancestral Inference Complexed with Naringenin (Anccc)


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 Complexed with Naringenin (Anccc) within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl303 b:17.3 occ:1.00 HH B:TYR104 2.3 21.3 1.0 HG1 B:THR46 2.4 17.0 1.0 HH11 B:ARG34 2.4 23.9 1.0 HE1 B:TYR104 3.0 18.4 1.0 HD13 B:ILE93 3.0 20.4 0.3 HD2 B:ARG34 3.0 21.0 1.0 HE1 B:PHE189 3.0 22.8 1.0 HG21 B:THR46 3.0 16.6 1.0 HD12 B:ILE93 3.1 17.9 0.7 OH B:TYR104 3.1 17.8 1.0 HG21 B:ILE93 3.1 18.6 0.3 HD3 B:ARG34 3.2 21.0 1.0 OG1 B:THR46 3.2 14.2 1.0 HD11 B:ILE48 3.3 18.4 1.0 NH1 B:ARG34 3.3 19.9 1.0 CD B:ARG34 3.5 17.5 1.0 HH12 B:ARG34 3.6 23.9 1.0 CE1 B:TYR104 3.7 15.3 1.0 HG23 B:ILE93 3.7 15.3 0.7 HG21 B:ILE93 3.7 15.3 0.7 HG23 B:ILE93 3.7 18.6 0.3 CG2 B:THR46 3.8 13.8 1.0 H52 B:MPD301 3.8 25.9 1.0 CZ B:TYR104 3.8 16.1 1.0 HG12 B:ILE48 3.9 17.5 1.0 CG2 B:ILE93 3.9 15.5 0.3 CE1 B:PHE189 3.9 19.0 1.0 CD1 B:ILE93 3.9 17.0 0.3 CB B:THR46 3.9 13.7 1.0 HD21 B:LEU108 4.0 20.5 0.7 CD1 B:ILE93 4.0 14.9 0.7 HG23 B:THR46 4.0 16.6 1.0 HB B:THR46 4.0 16.5 1.0 CD1 B:ILE48 4.1 15.3 1.0 CG2 B:ILE93 4.2 12.8 0.7 HG21 B:VAL195 4.2 22.3 1.0 HD11 B:ILE93 4.2 17.9 0.7 HZ B:PHE189 4.2 21.8 1.0 HD11 B:ILE93 4.2 20.4 0.3 CZ B:ARG34 4.2 20.6 1.0 HD13 B:ILE48 4.3 18.4 1.0 NE B:ARG34 4.3 20.5 1.0 H51 B:MPD301 4.3 25.9 1.0 CG1 B:ILE48 4.4 14.6 1.0 HG13 B:ILE93 4.4 16.1 0.7 HB2 B:ARG34 4.4 20.0 1.0 HG12 B:ILE93 4.4 16.6 0.3 C5 B:MPD301 4.4 21.5 1.0 H53 B:MPD301 4.4 25.9 1.0 HG13 B:ILE48 4.4 17.5 1.0 HD12 B:ILE93 4.5 20.4 0.3 HG22 B:ILE93 4.5 18.6 0.3 CZ B:PHE189 4.5 18.2 1.0 HB3 B:ARG34 4.6 20.0 1.0 HG22 B:THR46 4.6 16.6 1.0 HD11 B:LEU108 4.6 17.9 0.7 CG1 B:ILE93 4.6 13.9 0.3 HD13 B:ILE93 4.6 17.9 0.7 CG1 B:ILE93 4.7 13.4 0.7 CG B:ARG34 4.8 16.5 1.0 CB B:ARG34 4.8 16.6 1.0 HD12 B:ILE48 4.8 18.4 1.0 HG22 B:ILE93 4.9 15.3 0.7 CB B:ILE93 4.9 13.7 0.3 CD1 B:TYR104 4.9 15.4 1.0 CD2 B:LEU108 4.9 17.1 0.7 HG23 B:VAL195 4.9 22.3 1.0 HD1 B:PHE189 5.0 20.8 1.0 CD1 B:PHE189 5.0 17.3 1.0 CG2 B:VAL195 5.0 18.6 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