Chlorine in PDB 3h5f: Switching the Chirality of the Metal Environment Alters the Coordination Mode in Designed Peptides.

The structure of Switching the Chirality of the Metal Environment Alters the Coordination Mode in Designed Peptides., PDB code: 3h5f was solved by A.F.A.Peacock, J.A.Stuckey, V.L.Pecoraro, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	24.40 / 1.86
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	77.827, 29.244, 44.460, 90.00, 118.80, 90.00
R / Rfree (%)	19.9 / 25.5

The structure of Switching the Chirality of the Metal Environment Alters the Coordination Mode in Designed Peptides. also contains other interesting chemical elements:

Zinc

(Zn)

4 atoms

The binding sites of Chlorine atom in the Switching the Chirality of the Metal Environment Alters the Coordination Mode in Designed Peptides. (pdb code 3h5f). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 3 binding sites of Chlorine where determined in the Switching the Chirality of the Metal Environment Alters the Coordination Mode in Designed Peptides., PDB code: 3h5f:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in the Switching the Chirality of the Metal Environment Alters the Coordination Mode in Designed Peptides.


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Switching the Chirality of the Metal Environment Alters the Coordination Mode in Designed Peptides. within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl31 b:42.7 occ:0.50 OE1 A:GLU3 2.7 20.4 1.0 N A:TRP2 3.0 26.5 1.0 CB A:TRP2 3.3 25.0 0.5 CB A:TRP2 3.3 27.3 0.5 N A:GLU1 3.3 31.4 1.0 C A:ACE0 3.6 34.3 1.0 CA A:TRP2 3.7 26.2 0.5 CA A:TRP2 3.7 26.9 0.5 CD A:GLU3 3.8 22.4 1.0 CH3 A:ACE0 3.8 35.1 1.0 C A:GLU1 3.9 27.8 1.0 CA A:GLU1 4.0 29.5 1.0 OE2 A:GLU3 4.1 23.8 1.0 CB A:GLU1 4.2 30.1 1.0 N A:GLU3 4.3 25.3 1.0 O A:ACE0 4.5 35.0 1.0 C A:TRP2 4.6 26.2 1.0 CG A:TRP2 4.7 24.6 0.5 CG A:TRP2 4.7 27.2 0.5

Chlorine binding site 2 out of 3 in the Switching the Chirality of the Metal Environment Alters the Coordination Mode in Designed Peptides.


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Switching the Chirality of the Metal Environment Alters the Coordination Mode in Designed Peptides. within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl31 b:42.0 occ:1.00 OE1 B:GLU3 2.6 24.9 1.0 N B:TRP2 3.0 24.0 1.0 N B:GLU1 3.3 22.7 1.0 CB B:TRP2 3.4 24.6 1.0 CD B:GLU3 3.7 25.5 1.0 C B:ACE0 3.7 24.2 1.0 CA B:TRP2 3.8 24.1 1.0 CH3 B:ACE0 3.9 24.3 1.0 C B:GLU1 4.0 22.9 1.0 CA B:GLU1 4.0 22.9 1.0 OE2 B:GLU3 4.1 29.0 1.0 CB B:GLU1 4.3 22.5 1.0 N B:GLU3 4.3 23.6 1.0 O B:ACE0 4.5 24.9 1.0 CG B:TRP2 4.5 24.9 1.0 C B:TRP2 4.7 24.5 1.0 CD1 B:TRP2 5.0 25.9 1.0

Chlorine binding site 3 out of 3 in the Switching the Chirality of the Metal Environment Alters the Coordination Mode in Designed Peptides.


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Switching the Chirality of the Metal Environment Alters the Coordination Mode in Designed Peptides. within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl31 b:57.6 occ:1.00 ZN C:ZN33 2.6 64.3 1.0 ZN C:ZN32 2.6 36.8 1.0 O C:HOH71 3.1 41.3 1.0 NE2 C:HIS28 3.1 26.6 1.0 CE1 C:HIS28 3.2 24.9 1.0 O C:HOH53 4.3 52.4 1.0 CD2 C:HIS28 4.3 24.9 1.0 OE1 C:GLU24 4.4 33.1 1.0 ND1 C:HIS28 4.4 27.2 1.0 OE1 C:GLU27 4.6 25.5 1.0

A.F.Peacock, J.A.Stuckey, V.L.Pecoraro. Switching the Chirality of the Metal Environment Alters the Coordination Mode in Designed Peptides. Angew.Chem.Int.Ed.Engl. V. 48 7371 2009.
ISSN: ISSN 1433-7851
PubMed: 19579245
DOI: 10.1002/ANIE.200902166