Chlorine in PDB 7kc5: X-Ray Structure of Lfa-1 I Domain in Complex with Bms-68852 Collected at 273 K

The structure of X-Ray Structure of Lfa-1 I Domain in Complex with Bms-68852 Collected at 273 K, PDB code: 7kc5 was solved by R.A.Woldeyes, K.K.Hallenbeck, S.J.Pfaff, G.Lee, S.V.Cortez, M.J.Kelly, K.Akassoglou, M.R.Arkin, J.S.Fraser, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	66.65 / 1.86
Space group	P 2 21 21
Cell size a, b, c (Å), α, β, γ (°)	36.514, 75.412, 133.294, 90, 90, 90
R / Rfree (%)	15.9 / 21.6

The structure of X-Ray Structure of Lfa-1 I Domain in Complex with Bms-68852 Collected at 273 K also contains other interesting chemical elements:

Magnesium

(Mg)

2 atoms

The binding sites of Chlorine atom in the X-Ray Structure of Lfa-1 I Domain in Complex with Bms-68852 Collected at 273 K (pdb code 7kc5). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the X-Ray Structure of Lfa-1 I Domain in Complex with Bms-68852 Collected at 273 K, PDB code: 7kc5:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in the X-Ray Structure of Lfa-1 I Domain in Complex with Bms-68852 Collected at 273 K


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of X-Ray Structure of Lfa-1 I Domain in Complex with Bms-68852 Collected at 273 K within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl402 b:17.4 occ:1.00 CL10 A:BJZ402 0.0 17.4 1.0 C7 A:BJZ402 1.8 13.6 1.0 C8 A:BJZ402 2.7 11.8 1.0 C5 A:BJZ402 2.7 14.3 1.0 H8 A:BJZ402 2.8 14.1 1.0 H5 A:BJZ402 2.8 17.1 1.0 HG11 A:VAL157 3.0 14.9 1.0 HG21 A:VAL157 3.1 19.9 1.0 HG13 A:ILE235 3.1 11.8 1.0 HE1 A:PHE134 3.4 20.6 1.0 HD13 A:LEU302 3.7 27.7 1.0 HD11 A:LEU132 3.7 19.5 1.0 HZ A:PHE153 3.8 17.5 1.0 HG21 A:ILE235 3.8 12.4 1.0 HG22 A:VAL157 3.8 19.9 1.0 CG2 A:VAL157 3.9 16.6 1.0 CG1 A:VAL157 3.9 12.4 1.0 HE2 A:PHE153 3.9 12.4 1.0 C1 A:BJZ402 4.0 8.5 1.0 C4 A:BJZ402 4.0 11.4 1.0 HG13 A:VAL157 4.1 14.9 1.0 CG1 A:ILE235 4.1 9.9 1.0 CE1 A:PHE134 4.1 17.2 1.0 HD11 A:ILE235 4.1 14.3 1.0 HD21 A:LEU132 4.2 13.4 1.0 HZ A:PHE134 4.3 14.3 1.0 CZ A:PHE153 4.3 14.6 1.0 CE2 A:PHE153 4.4 10.3 1.0 H32 A:BJZ402 4.4 17.0 1.0 CB A:VAL157 4.4 7.1 1.0 HD12 A:ILE235 4.4 14.3 1.0 CD1 A:ILE235 4.5 12.0 1.0 CD1 A:LEU302 4.5 23.1 1.0 HD11 A:LEU302 4.5 27.7 1.0 C2 A:BJZ402 4.5 10.9 1.0 CD1 A:LEU132 4.6 16.2 1.0 HG12 A:ILE235 4.6 11.8 1.0 HG12 A:VAL157 4.6 14.9 1.0 HD13 A:LEU132 4.6 19.5 1.0 CZ A:PHE134 4.6 11.9 1.0 HB A:VAL157 4.6 8.5 1.0 HG23 A:VAL157 4.6 19.9 1.0 C32 A:BJZ402 4.7 14.2 1.0 CG2 A:ILE235 4.7 10.4 1.0 C36 A:BJZ402 4.8 15.7 1.0 C31 A:BJZ402 4.8 14.8 1.0 HD12 A:LEU302 4.9 27.7 1.0 CB A:ILE235 4.9 10.1 1.0

Chlorine binding site 2 out of 4 in the X-Ray Structure of Lfa-1 I Domain in Complex with Bms-68852 Collected at 273 K


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of X-Ray Structure of Lfa-1 I Domain in Complex with Bms-68852 Collected at 273 K within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl402 b:14.1 occ:1.00 CL56 A:BJZ402 0.0 14.1 1.0 C1 A:BJZ402 1.7 8.5 1.0 C2 A:BJZ402 2.6 10.9 1.0 C8 A:BJZ402 2.7 11.8 1.0 H2 A:BJZ402 2.7 13.0 1.0 H8 A:BJZ402 2.8 14.1 1.0 HG3 A:LYS287 3.1 24.9 1.0 HB3 A:TYR257 3.2 13.4 1.0 HD11 A:ILE259 3.4 14.2 1.0 HG12 A:ILE259 3.4 16.1 1.0 HE3 A:LYS287 3.5 22.0 1.0 HG2 A:LYS287 3.6 24.9 1.0 HD2 A:TYR257 3.6 14.3 1.0 HD21 A:LEU298 3.6 24.2 1.0 HD13 A:ILE259 3.6 14.2 1.0 HG13 A:ILE259 3.7 16.1 1.0 CG A:LYS287 3.8 20.8 1.0 CD1 A:ILE259 3.8 11.9 1.0 HD12 A:ILE235 3.8 14.3 1.0 CG1 A:ILE259 3.8 13.4 1.0 CB A:TYR257 3.9 11.2 1.0 HD21 A:LEU302 3.9 34.0 1.0 C4 A:BJZ402 3.9 11.4 1.0 CD2 A:TYR257 3.9 11.9 1.0 HE2 A:LYS287 3.9 22.0 1.0 C7 A:BJZ402 3.9 13.6 1.0 HB2 A:TYR257 4.0 13.4 1.0 HD11 A:LEU302 4.0 27.7 1.0 CG A:TYR257 4.1 8.9 1.0 CE A:LYS287 4.1 18.3 1.0 HG23 A:ILE235 4.1 12.4 1.0 HG21 A:ILE235 4.2 12.4 1.0 C5 A:BJZ402 4.4 14.3 1.0 HD11 A:LEU298 4.5 24.5 1.0 CD2 A:LEU298 4.6 20.2 1.0 CD A:LYS287 4.6 21.4 1.0 CG2 A:ILE235 4.7 10.4 1.0 CD1 A:ILE235 4.7 12.0 1.0 HD12 A:ILE259 4.8 14.2 1.0 HZ A:PHE153 4.8 17.5 1.0 CD2 A:LEU302 4.8 28.4 1.0 CE2 A:TYR257 4.8 12.3 1.0 HB2 A:LYS287 4.8 16.5 1.0 CD1 A:LEU302 4.9 23.1 1.0 HD22 A:LEU298 4.9 24.2 1.0 HD22 A:LEU302 4.9 34.0 1.0 HD11 A:ILE235 4.9 14.3 1.0 O55 A:BJZ402 4.9 13.6 1.0 HD13 A:LEU302 5.0 27.7 1.0 CB A:LYS287 5.0 13.8 1.0 HD23 A:LEU298 5.0 24.2 1.0

Chlorine binding site 3 out of 4 in the X-Ray Structure of Lfa-1 I Domain in Complex with Bms-68852 Collected at 273 K


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of X-Ray Structure of Lfa-1 I Domain in Complex with Bms-68852 Collected at 273 K within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl402 b:13.9 occ:1.00 CL10 C:BJZ402 0.0 13.9 1.0 C7 C:BJZ402 1.8 9.4 1.0 C8 C:BJZ402 2.7 7.0 1.0 C5 C:BJZ402 2.7 11.7 1.0 H8 C:BJZ402 2.8 8.3 1.0 H5 C:BJZ402 2.8 14.0 1.0 HG21 C:VAL157 2.9 14.5 1.0 HG13 C:ILE235 3.1 12.1 1.0 HG11 C:VAL157 3.1 16.1 1.0 HE1 C:PHE134 3.2 12.5 1.0 HD13 C:LEU302 3.5 28.0 1.0 HG21 C:ILE235 3.6 8.3 1.0 HZ C:PHE153 3.8 16.0 1.0 CG2 C:VAL157 3.8 12.2 1.0 HD11 C:LEU132 3.8 20.0 1.0 HE2 C:PHE153 3.9 13.2 1.0 C1 C:BJZ402 4.0 6.5 1.0 CE1 C:PHE134 4.0 10.4 1.0 CG1 C:ILE235 4.0 10.1 1.0 CG1 C:VAL157 4.0 13.4 1.0 C4 C:BJZ402 4.0 7.0 1.0 HD11 C:LEU302 4.0 28.0 1.0 HG22 C:VAL157 4.0 14.5 1.0 HD11 C:ILE235 4.1 8.7 1.0 CD1 C:LEU302 4.1 23.4 1.0 HD21 C:LEU132 4.2 15.5 1.0 HZ C:PHE134 4.2 11.6 1.0 CZ C:PHE153 4.3 13.3 1.0 HD12 C:ILE235 4.3 8.7 1.0 H32 C:BJZ402 4.3 20.0 1.0 CE2 C:PHE153 4.3 11.0 1.0 CD1 C:ILE235 4.4 7.3 1.0 HG13 C:VAL157 4.4 16.1 1.0 CB C:VAL157 4.4 8.9 1.0 HD12 C:LEU302 4.5 28.0 1.0 CG2 C:ILE235 4.5 7.0 1.0 HG23 C:VAL157 4.5 14.5 1.0 CZ C:PHE134 4.5 9.7 1.0 C2 C:BJZ402 4.5 7.2 1.0 HD13 C:LEU132 4.6 20.0 1.0 HG12 C:ILE235 4.6 12.1 1.0 HB C:VAL157 4.6 10.6 1.0 HG12 C:VAL157 4.6 16.1 1.0 CD1 C:LEU132 4.6 16.7 1.0 C32 C:BJZ402 4.6 16.7 1.0 CB C:ILE235 4.8 8.1 1.0 HG23 C:ILE235 4.9 8.3 1.0 HB C:ILE235 4.9 9.7 1.0 CD1 C:PHE134 5.0 10.7 1.0

Chlorine binding site 4 out of 4 in the X-Ray Structure of Lfa-1 I Domain in Complex with Bms-68852 Collected at 273 K


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of X-Ray Structure of Lfa-1 I Domain in Complex with Bms-68852 Collected at 273 K within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl402 b:12.6 occ:1.00 CL56 C:BJZ402 0.0 12.6 1.0 C1 C:BJZ402 1.7 6.5 1.0 C2 C:BJZ402 2.7 7.2 1.0 C8 C:BJZ402 2.7 7.0 1.0 H2 C:BJZ402 2.8 8.7 1.0 H8 C:BJZ402 2.8 8.3 1.0 HG3 C:LYS287 3.1 13.2 1.0 HD11 C:ILE259 3.2 14.1 1.0 HB3 C:TYR257 3.2 9.0 1.0 HE3 C:LYS287 3.4 29.1 1.0 HG2 C:LYS287 3.5 13.2 1.0 HG12 C:ILE259 3.5 17.3 1.0 HD2 C:TYR257 3.6 7.5 1.0 HD21 C:LEU298 3.6 16.4 1.0 HG13 C:ILE259 3.7 17.3 1.0 CG C:LYS287 3.7 11.0 1.0 HD21 C:LEU302 3.8 23.9 1.0 CD2 C:TYR257 3.8 6.3 1.0 CG1 C:ILE259 3.9 14.4 1.0 CB C:TYR257 3.9 7.6 1.0 CD1 C:ILE259 3.9 11.8 1.0 HB2 C:TYR257 3.9 9.0 1.0 C4 C:BJZ402 4.0 7.0 1.0 C7 C:BJZ402 4.0 9.4 1.0 CG C:TYR257 4.0 5.8 1.0 HD11 C:LEU298 4.0 21.3 1.0 HD11 C:LEU302 4.0 28.0 1.0 HD12 C:ILE235 4.1 8.7 1.0 HE2 C:LYS287 4.1 29.1 1.0 CE C:LYS287 4.1 24.3 1.0 HG23 C:ILE235 4.2 8.3 1.0 HD13 C:ILE259 4.4 14.1 1.0 C5 C:BJZ402 4.5 11.7 1.0 HG21 C:ILE235 4.5 8.3 1.0 CD C:LYS287 4.6 20.3 1.0 CD2 C:LEU298 4.6 13.7 1.0 CE2 C:TYR257 4.6 8.3 1.0 HD12 C:ILE259 4.6 14.1 1.0 HZ C:PHE153 4.7 16.0 1.0 HB2 C:LYS287 4.7 13.4 1.0 CD2 C:LEU302 4.8 20.0 1.0 CG2 C:ILE235 4.8 7.0 1.0 HE2 C:TYR257 4.9 9.9 1.0 CB C:LYS287 4.9 11.2 1.0 CD1 C:LEU298 4.9 17.8 1.0 CD1 C:TYR257 4.9 10.1 1.0 CD1 C:LEU302 4.9 23.4 1.0 CD1 C:ILE235 5.0 7.3 1.0 HG C:LEU298 5.0 14.8 1.0 HD2 C:LYS287 5.0 24.4 1.0

R.A.Woldeyes, K.K.Hallenbeck, S.J.Pfaff, G.Lee, S.V.Cortez, M.J.Kelly, K.Akassoglou, M.R.Arkin, J.S.Fraser. Divergent Conformational Dynamics Controls Allosteric Ligand Accessibility Across Evolutionarily Related I-Domain-Containing Integrins To Be Published.