Chlorine in PDB 4ain: Crystal Structure of Betp with Asymmetric Protomers.

The structure of Crystal Structure of Betp with Asymmetric Protomers., PDB code: 4ain was solved by C.Koshy, C.Ziegler, O.Yildiz, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	48.140 / 3.10
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	112.810, 128.150, 159.690, 90.00, 90.00, 90.00
R / Rfree (%)	22.54 / 28.49

The structure of Crystal Structure of Betp with Asymmetric Protomers. also contains other interesting chemical elements:

Sodium

(Na)

1 atom

The binding sites of Chlorine atom in the Crystal Structure of Betp with Asymmetric Protomers. (pdb code 4ain). 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 Betp with Asymmetric Protomers., PDB code: 4ain:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in the Crystal Structure of Betp with Asymmetric Protomers.


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 Betp with Asymmetric Protomers. within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl1561 b:1.0 occ:1.00 N A:GLY179 3.4 86.8 1.0 CA A:GLY179 3.6 82.0 1.0 N B:ALA355 3.7 83.0 1.0 OD1 A:ASN177 3.7 88.5 1.0 CB B:SER354 3.8 79.7 1.0 CA B:SER354 3.9 80.9 1.0 OG B:SER354 3.9 85.2 1.0 C B:SER354 4.3 80.4 1.0 C A:VAL178 4.6 89.9 1.0 CG A:ASN177 4.7 86.5 1.0 ND2 A:ASN339 4.7 88.6 1.0 N A:VAL178 4.7 95.9 1.0 CA B:ALA355 4.8 77.6 1.0 OD1 A:ASN339 4.8 85.5 1.0 CB A:VAL178 4.8 95.2 1.0 C A:GLY179 4.9 78.7 1.0 CA A:VAL178 5.0 95.4 1.0

Chlorine binding site 2 out of 4 in the Crystal Structure of Betp with Asymmetric Protomers.


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 Betp with Asymmetric Protomers. within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl1554 b:76.1 occ:1.00 N C:ALA355 3.2 69.0 1.0 N B:GLY179 3.5 53.2 1.0 CA C:SER354 3.6 64.5 1.0 CB C:SER354 3.8 56.8 1.0 C C:SER354 3.9 67.3 1.0 CA B:GLY179 4.0 53.0 1.0 OG C:SER354 4.0 60.6 1.0 CA C:ALA355 4.2 69.6 1.0 OD1 B:ASN177 4.3 82.3 1.0 CB B:VAL178 4.3 54.6 1.0 N B:VAL178 4.6 62.8 1.0 C B:VAL178 4.6 54.3 1.0 CA B:VAL178 4.7 56.8 1.0 OD1 B:ASN339 4.8 65.2 1.0 N C:ASP356 4.8 65.4 1.0 CG2 B:VAL178 4.9 54.9 1.0 N C:SER354 4.9 64.4 1.0

Chlorine binding site 3 out of 4 in the Crystal Structure of Betp with Asymmetric Protomers.


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 Betp with Asymmetric Protomers. within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl1555 b:0.5 occ:1.00 N C:GLY179 3.0 63.5 1.0 N A:ALA355 3.4 95.1 1.0 CA C:GLY179 3.6 57.7 1.0 OD1 C:ASN177 3.6 70.5 1.0 CA A:SER354 3.6 93.8 1.0 N C:VAL178 3.8 61.2 1.0 CB C:VAL178 4.0 56.9 1.0 C C:VAL178 4.0 63.9 1.0 C A:SER354 4.0 95.6 1.0 CA C:VAL178 4.1 59.9 1.0 CB A:SER354 4.2 99.3 1.0 OG A:SER354 4.4 0.5 1.0 CA A:ALA355 4.4 88.3 1.0 CG C:ASN177 4.4 68.1 1.0 C C:ASN177 4.5 70.6 1.0 O A:MET353 4.6 91.7 1.0 N A:ASP356 4.6 87.7 1.0 N A:SER354 4.7 94.0 1.0 CG2 C:VAL178 4.9 66.4 1.0 C C:GLY179 4.9 47.3 1.0 CG1 C:VAL178 4.9 51.6 1.0 CA C:ASN177 5.0 72.4 1.0 N C:VAL180 5.0 45.6 1.0

Chlorine binding site 4 out of 4 in the Crystal Structure of Betp with Asymmetric Protomers.


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 Betp with Asymmetric Protomers. within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl1557 b:87.0 occ:1.00 NH1 C:ARG210 3.1 76.3 1.0 NH2 C:ARG210 3.3 71.9 1.0 CG C:ARG126 3.3 47.5 1.0 N C:ASP131 3.5 67.6 1.0 CZ C:ARG210 3.6 69.0 1.0 N C:ARG126 3.6 64.5 1.0 CD1 C:ILE549 3.7 94.7 1.0 CA C:ILE125 4.0 61.7 1.0 CD C:ARG126 4.1 55.8 1.0 CG2 C:ILE130 4.1 53.0 1.0 CA C:ILE130 4.2 64.1 1.0 C C:ILE125 4.3 66.0 1.0 CA C:ASP131 4.3 67.2 1.0 C C:ILE130 4.4 66.8 1.0 CB C:ARG126 4.5 47.5 1.0 O C:THR124 4.5 86.1 1.0 CA C:ARG126 4.5 59.2 1.0 CG2 C:ILE125 4.6 56.2 1.0 CG1 C:ILE549 4.6 0.2 1.0 CB C:ILE549 4.7 0.2 1.0 NE C:ARG126 4.7 60.9 1.0 CG2 C:ILE549 4.7 0.2 1.0 O C:ARG126 4.8 33.5 1.0 CB C:ILE130 4.8 57.4 1.0 NE C:ARG210 4.8 60.0 1.0 CB C:ILE125 4.9 57.9 1.0 N C:ILE125 5.0 66.4 1.0 O C:HOH2002 5.0 47.0 1.0

C.Perez, C.Koshy, O.Yildiz, C.Ziegler. Alternating-Access Mechanism in Conformationally Asymmetric Trimers of the Betaine Transporter Betp. Nature V. 490 126 2012.
ISSN: ISSN 0028-0836
PubMed: 22940865
DOI: 10.1038/NATURE11403