Chlorine in PDB 4b2b: Structure of the Factor Xa-Like Trypsin Variant Triple-Ala (Tgpa) in Complex with Eglin C

All present enzymatic activity of Structure of the Factor Xa-Like Trypsin Variant Triple-Ala (Tgpa) in Complex with Eglin C:
3.4.21.4;

The structure of Structure of the Factor Xa-Like Trypsin Variant Triple-Ala (Tgpa) in Complex with Eglin C, PDB code: 4b2b was solved by A.Menzel, P.Neumann, M.T.Stubbs, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	30.00 / 1.36
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	78.340, 36.940, 103.020, 90.00, 103.41, 90.00
R / Rfree (%)	18.3 / 20.4

The structure of Structure of the Factor Xa-Like Trypsin Variant Triple-Ala (Tgpa) in Complex with Eglin C also contains other interesting chemical elements:

Calcium

(Ca)

2 atoms

The binding sites of Chlorine atom in the Structure of the Factor Xa-Like Trypsin Variant Triple-Ala (Tgpa) in Complex with Eglin C (pdb code 4b2b). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Structure of the Factor Xa-Like Trypsin Variant Triple-Ala (Tgpa) in Complex with Eglin C, PDB code: 4b2b:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Structure of the Factor Xa-Like Trypsin Variant Triple-Ala (Tgpa) in Complex with Eglin C


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Structure of the Factor Xa-Like Trypsin Variant Triple-Ala (Tgpa) in Complex with Eglin C within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl1071 b:15.8 occ:1.00 O A:HOH2031 3.0 20.5 1.0 CB B:ASN50 3.7 11.5 1.0 N B:ASN50 3.8 9.8 1.0 CB B:TYR49 3.9 10.0 1.0 CG B:ASN50 4.0 12.8 1.0 C B:TYR49 4.1 9.4 1.0 OD1 B:ASN50 4.3 15.3 1.0 CA B:ASN50 4.3 10.5 1.0 CE1 A:TYR39 4.3 11.2 1.0 CA B:TYR49 4.5 9.4 1.0 ND2 B:ASN50 4.6 14.3 1.0 OH A:TYR39 4.6 11.3 1.0 O B:TYR49 4.7 9.8 1.0 CZ A:TYR39 4.8 10.6 1.0 N B:TYR49 4.9 9.1 1.0 O A:HOH2030 5.0 29.0 1.0

Chlorine binding site 2 out of 2 in the Structure of the Factor Xa-Like Trypsin Variant Triple-Ala (Tgpa) in Complex with Eglin C


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Structure of the Factor Xa-Like Trypsin Variant Triple-Ala (Tgpa) in Complex with Eglin C within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl1247 b:16.5 occ:1.00 O C:HOH2090 3.0 19.2 1.0 N C:VAL76 3.1 9.6 1.0 CA C:VAL75 3.6 9.3 1.0 C C:VAL75 3.8 9.1 1.0 CB C:VAL76 4.0 10.2 1.0 CG2 C:VAL76 4.0 10.8 1.0 CG1 C:VAL75 4.0 10.8 1.0 CA C:VAL76 4.1 9.4 1.0 O C:ASN74 4.3 12.7 1.0 CB C:VAL75 4.4 9.8 1.0 O C:VAL76 4.6 10.3 1.0 N C:VAL75 4.6 8.8 1.0 C C:VAL76 4.8 9.7 1.0 C C:ASN74 4.9 10.5 1.0 CG2 C:VAL75 4.9 11.6 1.0

A.Menzel, P.Neumann, C.Schwieger, M.T.Stubbs. Thermodynamic Signatures in Macromolecular Interactions Involving Conformational Flexibility. Biol.Chem. V. 395 905 2014.
ISSN: ISSN 1431-6730
PubMed: 25003391
DOI: 10.1515/HSZ-2014-0177