Chlorine in PDB 5tf5: Crystal Structure of Human Kat-2 in Complex with A Reversible Inhibitor

All present enzymatic activity of Crystal Structure of Human Kat-2 in Complex with A Reversible Inhibitor:
2.6.1.39; 2.6.1.7;

The structure of Crystal Structure of Human Kat-2 in Complex with A Reversible Inhibitor, PDB code: 5tf5 was solved by A.Nematollahi, G.Sun, W.B.Church, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	46.13 / 1.81
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	88.883, 99.275, 107.923, 90.00, 90.00, 90.00
R / Rfree (%)	21.9 / 24.5

The binding sites of Chlorine atom in the Crystal Structure of Human Kat-2 in Complex with A Reversible Inhibitor (pdb code 5tf5). 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 Human Kat-2 in Complex with A Reversible Inhibitor, PDB code: 5tf5:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Crystal Structure of Human Kat-2 in Complex with A Reversible Inhibitor


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 Human Kat-2 in Complex with A Reversible Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl501 b:0.3 occ:1.00 CL1 B:7AR501 0.0 0.3 1.0 C18 B:7AR501 1.8 96.8 1.0 HE3 A:MET22 2.6 95.9 1.0 O A:HOH783 2.7 55.3 1.0 C20 B:7AR501 2.7 82.4 1.0 C17 B:7AR501 2.8 97.8 1.0 CL2 B:7AR501 3.1 0.8 1.0 H A:ARG20 3.2 0.9 1.0 CE A:MET22 3.3 79.9 1.0 HD21 B:LEU382 3.3 53.7 1.0 HE1 A:MET22 3.5 95.9 1.0 HE2 A:MET22 3.5 95.9 1.0 HD22 B:LEU382 3.5 53.7 1.0 H A:ILE19 3.7 0.7 1.0 HB2 A:ARG20 3.9 0.0 1.0 CD2 B:LEU382 3.9 44.7 1.0 N A:ARG20 4.0 0.1 1.0 C21 B:7AR501 4.0 63.5 1.0 HD11 B:LEU382 4.1 49.4 1.0 C16 B:7AR501 4.1 82.7 1.0 HD13 B:LEU382 4.2 49.4 1.0 N A:ILE19 4.3 0.6 1.0 HA A:ILE19 4.3 0.9 1.0 HA A:PRO18 4.4 0.0 1.0 HD2 A:ARG20 4.4 0.1 1.0 HG3 A:ARG20 4.4 0.5 1.0 CD1 B:LEU382 4.5 41.2 1.0 HD23 B:LEU382 4.6 53.7 1.0 C15 B:7AR501 4.6 69.1 1.0 HG2 A:MET22 4.6 0.9 1.0 HB3 A:MET22 4.6 0.3 1.0 HG B:SER143 4.6 50.7 1.0 CB A:ARG20 4.6 0.7 1.0 HH22 B:ARG399 4.6 33.4 1.0 H A:THR21 4.7 0.9 1.0 CA A:ILE19 4.7 0.6 1.0 CA A:ARG20 4.8 0.7 1.0 SD A:MET22 4.9 93.7 1.0 CG A:ARG20 4.9 0.6 1.0 CG B:LEU382 4.9 41.0 1.0 HB2 A:PRO18 4.9 0.0 1.0 C A:ILE19 4.9 0.4 1.0 CD A:ARG20 5.0 0.8 1.0

Chlorine binding site 2 out of 2 in the Crystal Structure of Human Kat-2 in Complex with A Reversible Inhibitor


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 Human Kat-2 in Complex with A Reversible Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl501 b:0.8 occ:1.00 CL2 B:7AR501 0.0 0.8 1.0 C20 B:7AR501 1.8 82.4 1.0 HD21 B:LEU382 2.7 53.7 1.0 C18 B:7AR501 2.7 96.8 1.0 C21 B:7AR501 2.8 63.5 1.0 HG B:SER143 2.8 50.7 1.0 HZ B:PHE387 2.9 34.1 1.0 HE2 B:PHE387 3.0 33.0 1.0 CL1 B:7AR501 3.1 0.3 1.0 CZ B:PHE387 3.2 28.4 1.0 CE2 B:PHE387 3.2 27.5 1.0 OG B:SER143 3.3 42.2 1.0 CD2 B:LEU382 3.4 44.7 1.0 HD23 B:LEU382 3.4 53.7 1.0 HD22 B:LEU382 3.6 53.7 1.0 O A:HOH783 3.8 55.3 1.0 HB3 B:SER143 3.8 39.8 1.0 HH12 B:ARG399 3.8 30.4 1.0 HB3 B:ALA386 4.0 41.0 1.0 C17 B:7AR501 4.0 97.8 1.0 C15 B:7AR501 4.1 69.1 1.0 NH1 B:ARG399 4.1 25.3 1.0 CB B:SER143 4.1 33.1 1.0 CE1 B:PHE387 4.1 27.4 1.0 CD2 B:PHE387 4.2 26.6 1.0 HB1 B:ALA386 4.2 41.0 1.0 HH11 B:ARG399 4.3 30.4 1.0 H B:SER143 4.5 24.1 1.0 HE1 B:PHE387 4.5 32.9 1.0 CB B:ALA386 4.6 34.2 1.0 C16 B:7AR501 4.6 82.7 1.0 HB2 B:SER143 4.6 39.8 1.0 HD2 B:PHE387 4.6 31.9 1.0 HH22 B:ARG399 4.7 33.4 1.0 CZ B:ARG399 4.7 27.4 1.0 CG B:LEU382 4.7 41.0 1.0 HD11 B:LEU382 4.7 49.4 1.0 HB3 A:PRO18 4.8 0.0 1.0 HG B:LEU382 4.8 49.2 1.0 NH2 B:ARG399 4.9 27.8 1.0 CD1 B:PHE387 4.9 23.1 1.0 CG B:PHE387 5.0 25.9 1.0 HD21 B:ASN202 5.0 21.9 1.0

A.Nematollahi, G.Sun, G.Jayawickrama, J.R.Hanrahan, W.B.Church. Crystal Structure and Mechanistic Analysis of A Novel Human Kynurenine Aminotransferase-2 Reversible Inhibitor Med.Chem.Res. 2017.
ISSN: ISSN 1054-2523
DOI: 10.1007/S00044-017-1950-6