Chlorine in PDB 4ryi: Crystal Structure of Bctspo/PK11195 Complex

The structure of Crystal Structure of Bctspo/PK11195 Complex, PDB code: 4ryi was solved by Y.Guo, Q.Liu, W.A.Hendrickson, New York Consortium On Membrane Proteinstructure (Nycomps), with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	35.12 / 3.49
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	56.666, 54.550, 58.560, 90.00, 105.70, 90.00
R / Rfree (%)	23.6 / 31.4

The binding sites of Chlorine atom in the Crystal Structure of Bctspo/PK11195 Complex (pdb code 4ryi). 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 Bctspo/PK11195 Complex, PDB code: 4ryi:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Crystal Structure of Bctspo/PK11195 Complex


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 Bctspo/PK11195 Complex within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl201 b:0.9 occ:1.00 CL A:PKA201 0.0 0.9 1.0 C24 A:PKA201 1.7 90.4 1.0 C23 A:PKA201 2.7 87.5 1.0 C19 A:PKA201 2.7 76.2 1.0 C17 A:PKA201 3.1 76.4 1.0 C15 A:PKA201 3.2 74.4 1.0 C16 A:PKA201 3.4 77.6 1.0 CD2 A:TRP51 3.5 76.3 1.0 CZ A:PHE55 3.6 68.1 1.0 OD1 A:ASN87 3.7 91.7 1.0 CE2 A:TRP51 3.7 77.4 1.0 CE3 A:TRP51 3.8 77.0 1.0 CG A:TRP51 3.8 75.2 1.0 C22 A:PKA201 4.0 92.4 1.0 C20 A:PKA201 4.0 69.9 1.0 NE1 A:TRP51 4.1 81.6 1.0 N18 A:PKA201 4.1 71.1 1.0 CZ2 A:TRP51 4.1 77.3 1.0 CD1 A:TRP51 4.1 83.1 1.0 CZ3 A:TRP51 4.2 74.8 1.0 C14 A:PKA201 4.2 84.4 1.0 CE1 A:PHE55 4.2 81.7 1.0 ND2 A:ASN87 4.2 83.6 1.0 CG A:ASN87 4.3 82.4 1.0 CH2 A:TRP51 4.3 75.2 1.0 C11 A:PKA201 4.5 80.5 1.0 CB A:TRP51 4.5 62.5 1.0 C21 A:PKA201 4.5 90.1 1.0 O A:ASN87 4.6 64.1 1.0 CE2 A:PHE55 4.6 64.9 1.0

Chlorine binding site 2 out of 2 in the Crystal Structure of Bctspo/PK11195 Complex


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 Bctspo/PK11195 Complex within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl201 b:90.7 occ:1.00 CL B:PKA201 0.0 90.7 1.0 C24 B:PKA201 1.7 71.4 1.0 C23 B:PKA201 2.7 84.1 1.0 C19 B:PKA201 2.7 66.5 1.0 C17 B:PKA201 3.0 76.9 1.0 CG B:TRP51 3.3 60.2 1.0 CD2 B:TRP51 3.3 67.3 1.0 CD1 B:TRP51 3.4 73.1 1.0 C16 B:PKA201 3.4 72.8 1.0 C15 B:PKA201 3.5 60.6 1.0 CE2 B:TRP51 3.5 65.2 1.0 NE1 B:TRP51 3.5 74.6 1.0 N18 B:PKA201 3.8 73.0 1.0 CB B:TRP51 3.9 55.5 1.0 CZ B:PHE55 4.0 56.2 1.0 C22 B:PKA201 4.0 0.4 1.0 C20 B:PKA201 4.0 69.3 1.0 CE3 B:TRP51 4.0 83.9 1.0 CZ2 B:TRP51 4.3 66.0 1.0 C11 B:PKA201 4.4 71.8 1.0 C21 B:PKA201 4.5 96.7 1.0 C14 B:PKA201 4.5 67.1 1.0 CE A:MET49 4.6 60.6 1.0 CZ3 B:TRP51 4.7 93.8 1.0 CE2 B:PHE55 4.7 57.2 1.0 CE1 B:PHE55 4.7 64.9 1.0 C9 B:PKA201 4.7 75.3 1.0 CH2 B:TRP51 4.8 85.5 1.0 OD1 B:ASN87 4.8 73.9 1.0 OG B:SER22 4.8 71.7 1.0

Y.Guo, R.C.Kalathur, Q.Liu, B.Kloss, R.Bruni, C.Ginter, E.Kloppmann, B.Rost, W.A.Hendrickson. Protein Structure. Structure and Activity of Tryptophan-Rich Tspo Proteins. Science V. 347 551 2015.
ISSN: ISSN 0036-8075
PubMed: 25635100
DOI: 10.1126/SCIENCE.AAA1534