Chlorine in PDB 5wl3: Crystal Structure of Chalcone Isomerase Engineered From Ancestral Inference (ANCR2)

The structure of Crystal Structure of Chalcone Isomerase Engineered From Ancestral Inference (ANCR2), PDB code: 5wl3 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)	75.68 / 2.40
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	82.740, 219.430, 104.520, 90.00, 90.00, 90.00
R / Rfree (%)	20.9 / 25.5

The binding sites of Chlorine atom in the Crystal Structure of Chalcone Isomerase Engineered From Ancestral Inference (ANCR2) (pdb code 5wl3). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the Crystal Structure of Chalcone Isomerase Engineered From Ancestral Inference (ANCR2), PDB code: 5wl3:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in the Crystal Structure of Chalcone Isomerase Engineered From Ancestral Inference (ANCR2)


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 (ANCR2) within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl301 b:43.1 occ:1.00 HH A:TYR104 1.8 57.9 1.0 HE A:ARG34 2.2 92.3 1.0 OH A:TYR104 2.6 55.6 1.0 HE1 A:PHE189 2.8 59.8 1.0 HE1 A:TYR104 2.8 63.8 1.0 HH21 A:ARG34 2.8 77.5 1.0 HD13 A:ILE48 2.9 48.3 1.0 OG1 A:THR46 3.1 62.6 1.0 NE A:ARG34 3.1 75.2 1.0 HG1 A:THR46 3.3 66.3 1.0 HG22 A:THR46 3.4 66.5 1.0 CE1 A:TYR104 3.4 60.2 1.0 HD11 A:ILE93 3.5 62.8 1.0 CZ A:TYR104 3.5 60.8 1.0 NH2 A:ARG34 3.5 67.4 1.0 HG22 A:ILE93 3.6 59.4 1.0 CE1 A:PHE189 3.7 55.4 1.0 HG12 A:ILE48 3.7 62.8 1.0 CD1 A:ILE48 3.7 50.2 1.0 HB2 A:ARG34 3.8 65.9 1.0 HG21 A:ILE93 3.8 59.4 1.0 CZ A:ARG34 3.8 67.6 1.0 HZ A:PHE189 3.8 59.8 1.0 CB A:THR46 4.0 62.9 1.0 HD12 A:ILE48 4.0 48.3 1.0 HD2 A:ARG34 4.0 62.5 1.0 CG2 A:THR46 4.0 63.8 1.0 HB3 A:ARG34 4.1 65.9 1.0 HB A:THR46 4.1 65.6 1.0 CG1 A:ILE48 4.1 57.1 1.0 CD A:ARG34 4.1 62.5 1.0 HG13 A:ILE48 4.1 62.8 1.0 CG2 A:ILE93 4.1 51.8 1.0 CZ A:PHE189 4.2 54.5 1.0 HG12 A:ILE93 4.2 61.6 1.0 CB A:ARG34 4.3 63.2 1.0 HH22 A:ARG34 4.3 77.5 1.0 HG21 A:THR46 4.3 66.5 1.0 CD1 A:ILE93 4.3 51.1 1.0 HG21 A:VAL195 4.4 62.4 1.0 HD11 A:ILE48 4.4 48.3 1.0 HD12 A:ILE93 4.4 62.8 1.0 CG A:ARG34 4.6 62.4 1.0 HG3 A:ARG34 4.6 63.1 1.0 CG1 A:ILE93 4.7 51.4 1.0 CD1 A:TYR104 4.8 60.8 1.0 CD1 A:PHE189 4.8 54.4 1.0 CE2 A:TYR104 4.8 56.6 1.0 HG23 A:ILE93 4.8 59.4 1.0 HD1 A:PHE189 4.8 58.8 1.0 HG23 A:THR46 4.9 66.5 1.0 HD3 A:ARG34 4.9 62.5 1.0 HG23 A:VAL195 5.0 62.4 1.0

Chlorine binding site 2 out of 4 in the Crystal Structure of Chalcone Isomerase Engineered From Ancestral Inference (ANCR2)


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 (ANCR2) within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl301 b:54.1 occ:1.00 HE B:ARG34 2.1 70.5 1.0 HE1 B:TYR104 2.8 68.5 1.0 HH21 B:ARG34 2.8 70.8 1.0 HE1 B:PHE189 2.9 53.1 1.0 NE B:ARG34 3.1 60.2 1.0 OH B:TYR104 3.1 55.5 1.0 HD13 B:ILE93 3.2 57.4 1.0 OG1 B:THR46 3.2 53.9 1.0 HG22 B:THR46 3.4 62.9 1.0 HD11 B:ILE48 3.4 56.1 1.0 HG23 B:ILE93 3.4 60.4 1.0 NH2 B:ARG34 3.5 58.4 1.0 CE1 B:TYR104 3.5 58.8 1.0 HG1 B:THR46 3.6 63.6 1.0 HG22 B:ILE93 3.6 60.4 1.0 CZ B:ARG34 3.7 56.1 1.0 HZ B:PHE189 3.7 60.5 1.0 HG12 B:ILE48 3.8 50.8 1.0 CE1 B:PHE189 3.8 43.5 1.0 CZ B:TYR104 3.8 58.5 1.0 HH B:TYR104 3.8 67.0 1.0 CG2 B:ILE93 4.0 51.8 1.0 HD2 B:ARG34 4.0 69.1 1.0 HB2 B:ARG34 4.0 67.7 1.0 CG2 B:THR46 4.1 54.7 1.0 CB B:THR46 4.1 53.7 1.0 CD1 B:ILE93 4.1 47.4 1.0 CD B:ARG34 4.1 61.2 1.0 HB B:THR46 4.1 62.1 1.0 CD1 B:ILE48 4.2 47.5 1.0 CZ B:PHE189 4.2 46.7 1.0 HH22 B:ARG34 4.2 70.8 1.0 HG13 B:ILE48 4.3 50.8 1.0 CG1 B:ILE48 4.3 44.5 1.0 HG21 B:THR46 4.3 62.9 1.0 HD12 B:ILE93 4.4 57.4 1.0 HG13 B:ILE93 4.5 57.0 1.0 HD13 B:ILE48 4.5 56.1 1.0 HG3 B:ARG34 4.5 64.5 1.0 HB3 B:ARG34 4.5 67.7 1.0 HG22 B:VAL195 4.6 61.9 1.0 CB B:ARG34 4.6 61.7 1.0 HG21 B:ILE93 4.6 60.4 1.0 HG23 B:VAL108 4.7 69.2 1.0 CG B:ARG34 4.7 60.0 1.0 HD11 B:ILE93 4.7 57.4 1.0 CD1 B:TYR104 4.7 60.2 1.0 CG1 B:ILE93 4.7 47.8 1.0 HG23 B:THR46 4.9 62.9 1.0 HD3 B:ARG34 4.9 69.1 1.0 HD12 B:ILE48 4.9 56.1 1.0 HD1 B:TYR104 4.9 67.8 1.0 CD1 B:PHE189 4.9 42.9 1.0 CB B:ILE93 5.0 49.3 1.0

Chlorine binding site 3 out of 4 in the Crystal Structure of Chalcone Isomerase Engineered From Ancestral Inference (ANCR2)


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 Chalcone Isomerase Engineered From Ancestral Inference (ANCR2) within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl301 b:54.2 occ:1.00 HH C:TYR104 2.2 59.0 1.0 HE C:ARG34 2.3 83.1 1.0 HG1 C:THR46 2.4 63.6 1.0 HE1 C:TYR104 2.8 60.3 1.0 HH21 C:ARG34 3.0 78.9 1.0 HE1 C:PHE189 3.0 50.6 1.0 OH C:TYR104 3.0 53.6 1.0 HD11 C:ILE93 3.2 69.9 1.0 OG1 C:THR46 3.2 54.2 1.0 HG22 C:THR46 3.2 61.0 1.0 NE C:ARG34 3.3 63.9 1.0 HG22 C:ILE93 3.3 61.2 1.0 HD12 C:ILE48 3.3 55.6 1.0 CE1 C:TYR104 3.6 54.8 1.0 HG21 C:ILE93 3.7 61.2 1.0 HG12 C:ILE48 3.7 50.2 1.0 NH2 C:ARG34 3.7 60.1 1.0 CZ C:TYR104 3.7 54.6 1.0 CE1 C:PHE189 3.9 40.4 1.0 CG2 C:ILE93 3.9 50.5 1.0 CZ C:ARG34 3.9 59.0 1.0 HZ C:PHE189 3.9 49.4 1.0 CG2 C:THR46 4.0 52.6 1.0 CB C:THR46 4.0 51.5 1.0 HB2 C:ARG34 4.0 64.0 1.0 HB C:THR46 4.0 58.1 1.0 CD1 C:ILE93 4.1 54.4 1.0 CD1 C:ILE48 4.1 48.1 1.0 HD2 C:ARG34 4.2 69.7 1.0 HG12 C:ILE93 4.2 57.1 1.0 CG1 C:ILE48 4.2 46.7 1.0 CD C:ARG34 4.2 60.0 1.0 HG21 C:THR46 4.3 61.0 1.0 HD12 C:ILE93 4.3 69.9 1.0 HG13 C:ILE48 4.3 50.2 1.0 HD11 C:ILE48 4.3 55.6 1.0 CZ C:PHE189 4.3 39.3 1.0 HH22 C:ARG34 4.4 78.9 1.0 HG21 C:VAL195 4.5 64.2 1.0 HG3 C:ARG34 4.5 66.0 1.0 HB3 C:ARG34 4.5 64.0 1.0 CG1 C:ILE93 4.6 48.2 1.0 HG23 C:ILE93 4.6 61.2 1.0 CB C:ARG34 4.6 55.9 1.0 CG C:ARG34 4.7 56.0 1.0 HG23 C:THR46 4.7 61.0 1.0 HD13 C:ILE93 4.7 69.9 1.0 CD1 C:TYR104 4.8 54.8 1.0 HD13 C:ILE48 4.9 55.6 1.0 CB C:ILE93 4.9 48.6 1.0 CD1 C:PHE189 5.0 41.8 1.0

Chlorine binding site 4 out of 4 in the Crystal Structure of Chalcone Isomerase Engineered From Ancestral Inference (ANCR2)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Crystal Structure of Chalcone Isomerase Engineered From Ancestral Inference (ANCR2) within 5.0Å range: probe atom residue distance (Å) B Occ D:Cl301 b:1.0 occ:1.00 HE D:ARG34 2.6 0.6 1.0 HH21 D:ARG34 2.7 99.2 1.0 OH D:TYR104 2.7 66.0 1.0 HE1 D:TYR104 2.9 89.8 1.0 HE1 D:PHE189 3.0 75.8 1.0 HD11 D:ILE93 3.0 86.0 1.0 OG1 D:THR46 3.1 63.3 1.0 NE D:ARG34 3.3 86.0 1.0 HG23 D:THR46 3.3 69.0 1.0 HH D:TYR104 3.4 90.9 1.0 HG21 D:ILE93 3.4 82.7 1.0 NH2 D:ARG34 3.4 82.2 1.0 HG23 D:ILE93 3.4 82.7 1.0 HG1 D:THR46 3.4 81.0 1.0 HD11 D:ILE48 3.5 73.7 1.0 CE1 D:TYR104 3.5 68.5 1.0 HG12 D:ILE48 3.6 76.7 1.0 CZ D:TYR104 3.6 71.8 1.0 CZ D:ARG34 3.8 85.1 1.0 HB2 D:ARG34 3.8 81.6 1.0 CE1 D:PHE189 3.8 59.9 1.0 CG2 D:ILE93 3.9 65.3 1.0 HZ D:PHE189 3.9 88.7 1.0 CB D:THR46 3.9 60.8 1.0 HB D:THR46 3.9 78.5 1.0 CD1 D:ILE93 4.0 65.8 1.0 CG2 D:THR46 4.0 56.8 1.0 HH22 D:ARG34 4.1 99.2 1.0 HG3 D:ARG34 4.2 86.3 1.0 CG1 D:ILE48 4.2 58.9 1.0 CD1 D:ILE48 4.2 59.7 1.0 HG13 D:ILE48 4.2 76.7 1.0 HD13 D:ILE93 4.3 86.0 1.0 CZ D:PHE189 4.3 64.4 1.0 HG22 D:VAL195 4.4 80.3 1.0 HG22 D:THR46 4.4 69.0 1.0 CD D:ARG34 4.4 84.0 1.0 HB3 D:ARG34 4.4 81.6 1.0 CB D:ARG34 4.4 75.7 1.0 HD12 D:ILE93 4.5 86.0 1.0 HD13 D:ILE48 4.5 73.7 1.0 HG22 D:ILE93 4.5 82.7 1.0 CG D:ARG34 4.5 78.0 1.0 HG13 D:ILE93 4.5 83.6 1.0 HD2 D:ARG34 4.6 97.7 1.0 CG1 D:ILE93 4.7 65.2 1.0 HG21 D:THR46 4.8 69.0 1.0 CD1 D:TYR104 4.8 71.3 1.0 HG23 D:VAL108 4.9 90.8 1.0 CE2 D:TYR104 4.9 74.9 1.0 CB D:ILE93 4.9 66.1 1.0 CD1 D:PHE189 5.0 68.6 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