Chlorine in PDB 6bya: Crystal Structure of LDBPK_091320 with Inhibitor Bound

The structure of Crystal Structure of LDBPK_091320 with Inhibitor Bound, PDB code: 6bya was solved by A.Dong, Y.H.Lin, P.Loppnau, C.Bountra, C.H.Arrowsmith, A.M.Edwards, R.Hui, Structural Genomics Consortium (Sgc), with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	28.37 / 2.26
Space group	P 41 21 2
Cell size a, b, c (Å), α, β, γ (°)	82.615, 82.615, 177.235, 90.00, 90.00, 90.00
R / Rfree (%)	19.5 / 23.9

The binding sites of Chlorine atom in the Crystal Structure of LDBPK_091320 with Inhibitor Bound (pdb code 6bya). 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 LDBPK_091320 with Inhibitor Bound, PDB code: 6bya:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in the Crystal Structure of LDBPK_091320 with Inhibitor Bound


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 LDBPK_091320 with Inhibitor Bound within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl201 b:75.0 occ:1.00 CL A:2LO201 0.0 75.0 1.0 C16 A:2LO201 1.7 60.1 1.0 C17 A:2LO201 2.7 52.0 1.0 C15 A:2LO201 2.7 54.9 1.0 O A:2LO201 2.9 55.1 1.0 CE1 A:HIS26 3.8 50.0 1.0 C12 A:2LO201 4.0 47.5 1.0 C14 A:2LO201 4.0 47.5 1.0 NE2 A:HIS26 4.1 49.8 1.0 ND1 A:HIS26 4.2 51.1 1.0 C18 A:2LO201 4.3 52.5 1.0 C13 A:2LO201 4.5 45.5 1.0 CD2 A:HIS26 4.8 49.2 1.0 CG A:HIS26 4.9 47.4 1.0

Chlorine binding site 2 out of 4 in the Crystal Structure of LDBPK_091320 with Inhibitor Bound


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 LDBPK_091320 with Inhibitor Bound within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl201 b:43.9 occ:1.00 CL B:2LO201 0.0 43.9 1.0 C16 B:2LO201 1.7 40.1 1.0 C17 B:2LO201 2.7 38.5 1.0 C15 B:2LO201 2.7 42.0 1.0 O B:2LO201 2.9 48.8 1.0 CD1 B:TYR96 3.6 33.3 1.0 ND1 B:HIS26 3.7 36.3 1.0 OG1 B:THR99 3.8 42.2 1.0 CE1 B:TYR96 3.9 33.4 1.0 C B:ALA95 3.9 45.2 1.0 O B:ALA95 3.9 46.9 1.0 CE1 B:HIS26 4.0 35.1 1.0 C14 B:2LO201 4.0 40.8 1.0 C12 B:2LO201 4.0 37.9 1.0 N B:TYR96 4.0 37.2 1.0 CB B:ALA95 4.0 46.1 1.0 CA B:TYR96 4.1 35.1 1.0 CG B:TYR96 4.2 34.2 1.0 C18 B:2LO201 4.3 43.9 1.0 C13 B:2LO201 4.5 39.8 1.0 CB B:THR99 4.5 41.7 1.0 CA B:ALA95 4.7 44.6 1.0 CZ B:TYR96 4.7 38.2 1.0 O B:HOH330 4.7 59.9 1.0 CG B:HIS26 4.7 34.7 1.0 CB B:TYR96 4.8 34.2 1.0 CG2 B:ILE28 4.9 32.7 1.0 CD2 B:TYR96 5.0 35.0 1.0 CG2 B:THR99 5.0 33.0 1.0

Chlorine binding site 3 out of 4 in the Crystal Structure of LDBPK_091320 with Inhibitor Bound


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 LDBPK_091320 with Inhibitor Bound within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl1000 b:64.1 occ:1.00 CL C:2LO1000 0.0 64.1 1.0 C16 C:2LO1000 1.7 55.8 1.0 C17 C:2LO1000 2.7 49.7 1.0 C15 C:2LO1000 2.7 53.0 1.0 O C:2LO1000 2.9 51.2 1.0 OG1 C:THR99 3.4 41.2 1.0 ND1 C:HIS26 3.6 52.8 1.0 CD1 C:TYR96 3.8 35.3 1.0 O C:ALA95 3.9 44.6 1.0 C14 C:2LO1000 4.0 49.9 1.0 C12 C:2LO1000 4.0 48.4 1.0 CE1 C:TYR96 4.0 35.1 1.0 C C:ALA95 4.0 43.8 1.0 CE1 C:HIS26 4.1 54.2 1.0 N C:TYR96 4.1 37.9 1.0 CA C:TYR96 4.2 35.5 1.0 CB C:THR99 4.2 45.6 1.0 C18 C:2LO1000 4.3 50.8 1.0 CB C:ALA95 4.4 43.5 1.0 CG C:TYR96 4.4 34.4 1.0 C13 C:2LO1000 4.5 46.7 1.0 CG2 C:THR99 4.6 39.9 1.0 CG C:HIS26 4.6 51.0 1.0 CA C:ALA95 4.9 42.1 1.0 CZ C:TYR96 4.9 40.3 1.0 CG2 C:ILE28 4.9 37.1 1.0 CB C:TYR96 4.9 33.9 1.0 CD1 C:ILE28 4.9 41.6 1.0

Chlorine binding site 4 out of 4 in the Crystal Structure of LDBPK_091320 with Inhibitor Bound


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 LDBPK_091320 with Inhibitor Bound within 5.0Å range: probe atom residue distance (Å) B Occ D:Cl1000 b:0.8 occ:1.00 CL D:2LO1000 0.0 0.8 1.0 C16 D:2LO1000 1.7 0.3 1.0 C17 D:2LO1000 2.7 0.5 1.0 C15 D:2LO1000 2.7 0.5 1.0 O D:2LO1000 2.9 1.0 1.0 CE1 D:TYR96 3.6 82.1 1.0 CD1 D:TYR96 3.7 79.6 1.0 ND1 D:HIS26 3.9 83.2 1.0 OG1 D:THR99 4.0 69.8 1.0 C12 D:2LO1000 4.0 0.8 1.0 C14 D:2LO1000 4.0 0.5 1.0 CZ D:TYR96 4.2 91.1 1.0 C18 D:2LO1000 4.3 0.8 1.0 CG2 D:ILE28 4.3 71.9 1.0 CG D:TYR96 4.3 77.9 1.0 C13 D:2LO1000 4.5 0.7 1.0 CE1 D:HIS26 4.6 83.5 1.0 CB D:THR99 4.6 72.6 1.0 CA D:TYR96 4.6 73.1 1.0 O D:ALA95 4.7 79.6 1.0 CG D:HIS26 4.7 81.8 1.0 N D:TYR96 4.7 74.9 1.0 C D:ALA95 4.8 80.0 1.0 CE2 D:TYR96 4.8 82.5 1.0 CG2 D:THR99 4.8 69.2 1.0 OH D:TYR96 4.8 95.5 1.0 CD2 D:TYR96 4.9 80.2 1.0 CB D:HIS26 4.9 77.5 1.0 CB D:ALA95 4.9 79.5 1.0 O D:ASP25 5.0 76.4 1.0 CD1 D:ILE28 5.0 80.9 1.0

Y.H.Lin, A.Dong, P.Loppnau, C.Bountra, C.H.Arrowsmith, A.M.Edwards, R.Hui, Structural Genomics Consortium (Sgc). Crystal Structure of LDBPK_091320.1 with with Inhibitor Bound To Be Published.