Chlorine in PDB 6cdb: Crystal Structure of V66L Czra in the Zn(II)Bound State

The structure of Crystal Structure of V66L Czra in the Zn(II)Bound State, PDB code: 6cdb was solved by D.A.Capdevila, G.Campanello, G.Gonzalez-Gutierrez, D.P.Giedroc, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	29.61 / 1.99
Space group	P 21 21 2
Cell size a, b, c (Å), α, β, γ (°)	54.546, 73.360, 50.158, 90.00, 90.00, 90.00
R / Rfree (%)	19.5 / 22.8

The structure of Crystal Structure of V66L Czra in the Zn(II)Bound State also contains other interesting chemical elements:

Zinc	(Zn)	2 atoms
Sodium	(Na)	1 atom

The binding sites of Chlorine atom in the Crystal Structure of V66L Czra in the Zn(II)Bound State (pdb code 6cdb). 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 V66L Czra in the Zn(II)Bound State, PDB code: 6cdb:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in the Crystal Structure of V66L Czra in the Zn(II)Bound State


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 V66L Czra in the Zn(II)Bound State within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl202 b:30.1 occ:1.00 N A:SER52 3.1 31.0 1.0 N B:SER52 3.2 31.1 1.0 ND2 A:ASN55 3.2 26.6 1.0 ND2 B:ASN55 3.2 29.5 1.0 CA B:LEU51 3.6 32.2 1.0 CA A:LEU51 3.7 30.9 1.0 CB A:ASN55 3.8 32.7 1.0 OG A:SER52 3.8 32.6 1.0 CD2 A:LEU51 3.8 28.6 1.0 CB B:ASN55 3.9 30.2 1.0 CD2 B:LEU51 3.9 28.8 1.0 C A:LEU51 3.9 30.5 1.0 C B:LEU51 3.9 31.4 1.0 OG B:SER52 3.9 32.8 1.0 CB B:LEU51 3.9 29.7 1.0 CG A:ASN55 4.0 31.7 1.0 CB A:LEU51 4.0 29.5 1.0 CB A:SER52 4.0 33.7 1.0 CG B:ASN55 4.0 34.6 1.0 CB B:SER52 4.1 33.1 1.0 CA A:SER52 4.1 32.7 1.0 CA B:SER52 4.2 35.6 1.0 CG B:LEU51 4.6 32.3 1.0 CG A:LEU51 4.6 31.1 1.0 O B:ASN50 4.7 28.8 1.0 O A:ASN50 4.9 32.0 1.0 N B:LEU51 4.9 32.9 1.0 O A:SER52 4.9 34.0 1.0 N A:LEU51 4.9 32.8 1.0

Chlorine binding site 2 out of 4 in the Crystal Structure of V66L Czra in the Zn(II)Bound State


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 V66L Czra in the Zn(II)Bound State within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl203 b:48.2 occ:1.00 O A:HOH327 2.9 43.8 1.0 NE2 A:HIS96 3.1 37.5 1.0 CE1 A:HIS96 4.0 32.5 1.0 CD2 A:HIS96 4.0 35.0 1.0 CD2 A:HIS100 4.4 36.7 1.0 CG A:HIS100 4.7 39.4 1.0 CB A:HIS100 4.9 40.9 1.0 NE2 A:HIS100 5.0 36.1 1.0

Chlorine binding site 3 out of 4 in the Crystal Structure of V66L Czra in the Zn(II)Bound State


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 V66L Czra in the Zn(II)Bound State within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl204 b:64.2 occ:1.00 N A:GLU39 3.2 37.5 1.0 CG A:GLU39 3.5 43.6 1.0 CB A:GLU39 3.7 40.6 1.0 CD A:GLU39 4.0 49.8 1.0 CA A:SER38 4.0 38.5 1.0 CA A:GLU39 4.0 39.0 1.0 C A:SER38 4.1 38.6 1.0 OE1 A:GLU39 4.2 52.5 1.0 OG A:SER38 4.4 44.8 1.0 OE2 A:GLU39 4.6 57.0 1.0 CB A:SER38 4.6 42.3 1.0 O A:VAL37 5.0 41.4 1.0

Chlorine binding site 4 out of 4 in the Crystal Structure of V66L Czra in the Zn(II)Bound State


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 V66L Czra in the Zn(II)Bound State within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl202 b:65.0 occ:1.00 N B:GLU39 3.1 38.1 1.0 O B:HOH342 3.4 45.7 1.0 CG B:GLU39 3.7 44.0 1.0 CA B:SER38 3.7 38.4 1.0 CB B:GLU39 3.8 42.2 1.0 C B:SER38 3.9 38.4 1.0 OG B:SER38 4.1 45.1 1.0 CA B:GLU39 4.1 39.4 1.0 CB B:SER38 4.3 44.7 1.0 CD B:GLU39 4.3 51.4 1.0 OE1 B:GLU39 4.5 51.8 1.0 O B:VAL37 4.7 41.1 1.0 N B:SER38 4.8 36.8 1.0

D.A.Capdevila, K.A.Edmonds, G.C.Campanello, H.Wu, G.Gonzalez-Gutierrez, D.P.Giedroc. Functional Role of Solvent Entropy and Conformational Entropy of Metal Binding in A Dynamically Driven Allosteric System. J. Am. Chem. Soc. V. 140 9108 2018.
ISSN: ESSN 1520-5126
PubMed: 29953213
DOI: 10.1021/JACS.8B02129