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Chlorine in PDB 7f6e: Crystal Structure of Metal-Citrate-Binding Protein (Mcta) of Abc Transporter Endogenously Bound to MG2+-Citrate Complex (Form I)

Protein crystallography data

The structure of Crystal Structure of Metal-Citrate-Binding Protein (Mcta) of Abc Transporter Endogenously Bound to MG2+-Citrate Complex (Form I), PDB code: 7f6e was solved by S.P.Kanaujia, S.K.Mandal, P.Gogoi, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 52.98 / 1.77
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 45.27, 144.25, 79.15, 90, 100.16, 90
R / Rfree (%) 13.7 / 17.2

Other elements in 7f6e:

The structure of Crystal Structure of Metal-Citrate-Binding Protein (Mcta) of Abc Transporter Endogenously Bound to MG2+-Citrate Complex (Form I) also contains other interesting chemical elements:

Magnesium (Mg) 3 atoms

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structure of Metal-Citrate-Binding Protein (Mcta) of Abc Transporter Endogenously Bound to MG2+-Citrate Complex (Form I) (pdb code 7f6e). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 8 binding sites of Chlorine where determined in the Crystal Structure of Metal-Citrate-Binding Protein (Mcta) of Abc Transporter Endogenously Bound to MG2+-Citrate Complex (Form I), PDB code: 7f6e:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8;

Chlorine binding site 1 out of 8 in 7f6e

Go back to Chlorine Binding Sites List in 7f6e
Chlorine binding site 1 out of 8 in the Crystal Structure of Metal-Citrate-Binding Protein (Mcta) of Abc Transporter Endogenously Bound to MG2+-Citrate Complex (Form I)


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 Metal-Citrate-Binding Protein (Mcta) of Abc Transporter Endogenously Bound to MG2+-Citrate Complex (Form I) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl403

b:29.7
occ:1.00
 N A:ALA106 3.0 12.2 1.0
O A:HOH714 3.2 12.7 1.0
CG B:LYS319 3.5 20.6 1.0
CA A:PRO105 3.6 14.6 1.0
CB B:LYS319 3.7 15.9 1.0
CB A:ALA106 3.8 12.4 1.0
CA B:LYS319 3.8 13.7 1.0
C A:PRO105 3.9 13.1 1.0
O A:HOH738 4.0 46.3 1.0
CA A:ALA106 4.0 12.1 1.0
CB A:PRO105 4.1 15.6 1.0
CD B:LYS319 4.2 23.1 1.0
O A:HOH735 4.5 31.9 1.0
CB B:ASP322 4.5 18.7 1.0
CE B:LYS319 4.6 27.4 1.0
O B:LYS319 4.7 11.8 1.0
N B:LYS319 4.8 11.8 1.0
CG B:ASP322 4.8 23.9 1.0
C B:LYS319 4.8 12.9 1.0
O A:HOH751 4.9 31.2 1.0
O A:TRP104 4.9 15.8 1.0
N A:PRO105 4.9 14.2 1.0

Chlorine binding site 2 out of 8 in 7f6e

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Chlorine binding site 2 out of 8 in the Crystal Structure of Metal-Citrate-Binding Protein (Mcta) of Abc Transporter Endogenously Bound to MG2+-Citrate Complex (Form I)


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 Metal-Citrate-Binding Protein (Mcta) of Abc Transporter Endogenously Bound to MG2+-Citrate Complex (Form I) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl404

b:27.0
occ:1.00
 OG1 A:THR288 3.1 21.8 1.0
O A:2OP419 3.4 45.0 1.0
NH1 A:ARG286 3.5 20.0 1.0
CB A:THR288 3.5 21.3 1.0
OXT A:2OP419 3.5 52.5 1.0
N A:THR288 3.5 17.8 1.0
CB A:ARG286 3.6 15.6 1.0
CD A:ARG286 3.7 17.9 1.0
CG A:ARG286 3.7 16.9 1.0
C A:2OP419 3.8 50.5 1.0
N A:GLU287 3.9 17.0 1.0
CA A:THR288 4.1 19.0 1.0
CA A:ARG286 4.2 14.5 1.0
CZ A:ARG286 4.4 19.5 1.0
C A:ARG286 4.4 16.1 1.0
NE A:ARG286 4.4 19.2 1.0
O A:HOH762 4.5 51.4 1.0
CD2 A:LEU270 4.5 18.8 1.0
C A:GLU287 4.5 18.2 1.0
ND2 A:ASN103 4.5 28.6 0.5
CA A:GLU287 4.7 19.8 1.0
OD1 A:ASN103 4.7 26.8 0.5
CG2 A:THR288 4.8 23.8 1.0
O A:THR288 4.9 23.0 1.0
C A:THR288 4.9 18.5 1.0
O A:HOH588 5.0 45.6 1.0
CB A:GLU287 5.0 24.7 1.0

Chlorine binding site 3 out of 8 in 7f6e

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Chlorine binding site 3 out of 8 in the Crystal Structure of Metal-Citrate-Binding Protein (Mcta) of Abc Transporter Endogenously Bound to MG2+-Citrate Complex (Form I)


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 Metal-Citrate-Binding Protein (Mcta) of Abc Transporter Endogenously Bound to MG2+-Citrate Complex (Form I) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl405

b:32.9
occ:1.00
 OG A:SER3 2.9 33.9 1.0
N A:ARG271 2.9 13.4 1.0
O A:HOH560 3.1 19.9 1.0
CB A:ARG271 3.5 14.7 1.0
N A:LEU270 3.5 12.6 1.0
CB A:SER269 3.5 11.4 1.0
CB A:SER3 3.7 33.0 1.0
CA A:ARG271 3.8 13.7 1.0
CB A:LEU270 3.8 15.7 1.0
OG A:SER269 3.8 11.4 1.0
C A:LEU270 3.9 13.0 1.0
CA A:LEU270 3.9 13.4 1.0
C A:SER269 4.2 11.6 1.0
C A:ARG4 4.2 25.0 1.0
N A:PRO5 4.2 21.4 1.0
O A:ARG4 4.2 21.4 1.0
C A:SER3 4.3 33.8 1.0
CA A:SER269 4.4 11.5 1.0
N A:ARG4 4.4 29.7 1.0
CA A:PRO5 4.4 19.1 1.0
O A:HOH552 4.5 38.3 1.0
CA A:SER3 4.6 33.9 1.0
OE2 A:GLU100 4.8 18.6 1.0
O A:SER3 4.8 31.3 1.0
CD A:PRO5 4.8 20.4 1.0
CA A:ARG4 4.8 28.2 1.0
CG A:PRO5 4.8 19.3 1.0
CG A:ARG271 4.9 15.9 1.0
CG A:LEU270 5.0 17.9 1.0

Chlorine binding site 4 out of 8 in 7f6e

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Chlorine binding site 4 out of 8 in the Crystal Structure of Metal-Citrate-Binding Protein (Mcta) of Abc Transporter Endogenously Bound to MG2+-Citrate Complex (Form I)


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 Metal-Citrate-Binding Protein (Mcta) of Abc Transporter Endogenously Bound to MG2+-Citrate Complex (Form I) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl406

b:35.3
occ:1.00
 N A:SER197 3.1 13.7 1.0
O A:HOH652 3.1 24.7 1.0
OG A:SER197 3.2 19.3 1.0
NH1 A:ARG163 3.4 40.4 1.0
CA A:TYR196 3.6 12.7 1.0
CD1 A:TYR196 3.7 13.5 1.0
C A:TYR196 3.9 12.8 1.0
CB A:TYR196 3.9 12.2 1.0
CB A:ALA201 4.0 14.6 1.0
CB A:SER197 4.0 16.0 1.0
CA A:SER197 4.1 14.4 1.0
CG A:TYR196 4.3 12.8 1.0
CZ A:ARG163 4.4 42.1 1.0
N A:SER198 4.4 13.3 1.0
NH2 A:ARG163 4.6 38.6 1.0
C A:SER197 4.7 14.2 1.0
CE1 A:TYR196 4.7 14.2 1.0
O A:LEU195 4.7 14.3 1.0
N A:TYR196 4.9 12.1 1.0

Chlorine binding site 5 out of 8 in 7f6e

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Chlorine binding site 5 out of 8 in the Crystal Structure of Metal-Citrate-Binding Protein (Mcta) of Abc Transporter Endogenously Bound to MG2+-Citrate Complex (Form I)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 5 of Crystal Structure of Metal-Citrate-Binding Protein (Mcta) of Abc Transporter Endogenously Bound to MG2+-Citrate Complex (Form I) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl403

b:28.9
occ:1.00
 N B:ALA106 3.1 12.6 1.0
O B:HOH728 3.3 12.3 1.0
CG A:LYS319 3.7 20.3 1.0
CA B:PRO105 3.7 14.4 1.0
CA A:LYS319 3.8 13.9 1.0
CB A:LYS319 3.8 15.9 1.0
CB B:ALA106 3.8 13.5 1.0
C B:PRO105 3.9 13.0 1.0
CA B:ALA106 4.1 12.7 1.0
CB B:PRO105 4.1 15.2 1.0
CD A:LYS319 4.4 22.4 1.0
CB A:ASP322 4.4 18.9 1.0
O B:HOH752 4.7 32.7 1.0
N A:LYS319 4.7 12.2 1.0
CE A:LYS319 4.7 27.9 1.0
O A:LYS319 4.7 13.4 1.0
CG A:ASP322 4.7 23.2 1.0
O B:HOH758 4.8 37.9 1.0
C A:LYS319 4.8 13.2 1.0
OD1 A:ASP322 5.0 24.8 1.0
O B:TRP104 5.0 13.5 1.0
N B:PRO105 5.0 13.8 1.0

Chlorine binding site 6 out of 8 in 7f6e

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Chlorine binding site 6 out of 8 in the Crystal Structure of Metal-Citrate-Binding Protein (Mcta) of Abc Transporter Endogenously Bound to MG2+-Citrate Complex (Form I)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 6 of Crystal Structure of Metal-Citrate-Binding Protein (Mcta) of Abc Transporter Endogenously Bound to MG2+-Citrate Complex (Form I) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl404

b:28.5
occ:1.00
 OG1 B:THR288 3.2 23.2 1.0
OXT B:2OP420 3.4 47.4 1.0
O B:2OP420 3.4 34.5 1.0
N B:THR288 3.4 19.2 1.0
CB B:THR288 3.5 22.2 1.0
NH1 B:ARG286 3.5 19.4 1.0
CB B:ARG286 3.6 16.0 1.0
CG B:ARG286 3.6 17.0 1.0
CD B:ARG286 3.7 17.6 1.0
C B:2OP420 3.7 45.0 1.0
N B:GLU287 3.8 18.6 1.0
CA B:THR288 4.1 20.0 1.0
CG B:GLU287 4.1 24.5 0.5
CA B:ARG286 4.2 15.5 1.0
C B:ARG286 4.3 17.4 1.0
CZ B:ARG286 4.4 18.4 1.0
NE B:ARG286 4.4 18.6 1.0
C B:GLU287 4.5 20.1 1.0
CD2 B:LEU270 4.5 18.9 1.0
CA B:GLU287 4.6 20.3 0.5
CA B:GLU287 4.6 20.4 0.5
OD1 B:ASN103 4.7 51.3 1.0
OE2 B:GLU287 4.7 31.4 0.5
ND2 B:ASN103 4.8 44.9 1.0
CG2 B:THR288 4.9 23.2 1.0
CB B:GLU287 4.9 22.7 0.5
C B:THR288 4.9 20.0 1.0
CD B:GLU287 5.0 27.5 0.5
O B:THR288 5.0 22.5 1.0

Chlorine binding site 7 out of 8 in 7f6e

Go back to Chlorine Binding Sites List in 7f6e
Chlorine binding site 7 out of 8 in the Crystal Structure of Metal-Citrate-Binding Protein (Mcta) of Abc Transporter Endogenously Bound to MG2+-Citrate Complex (Form I)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 7 of Crystal Structure of Metal-Citrate-Binding Protein (Mcta) of Abc Transporter Endogenously Bound to MG2+-Citrate Complex (Form I) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl405

b:31.1
occ:1.00
 OG B:SER3 2.9 37.3 1.0
N B:ARG271 3.0 13.7 1.0
O B:HOH551 3.1 18.7 1.0
CB B:ARG271 3.5 14.8 1.0
N B:LEU270 3.5 12.8 1.0
CB B:SER269 3.6 12.4 1.0
CB B:SER3 3.6 35.5 1.0
CA B:ARG271 3.8 14.2 1.0
OG B:SER269 3.9 12.4 1.0
CB B:LEU270 3.9 15.9 1.0
C B:LEU270 4.0 13.7 1.0
CA B:LEU270 4.0 13.8 1.0
C B:ARG4 4.1 26.2 1.0
O B:ARG4 4.1 23.6 1.0
N B:PRO5 4.2 23.6 1.0
C B:SER3 4.2 35.2 1.0
C B:SER269 4.2 12.3 1.0
N B:ARG4 4.3 31.7 1.0
CA B:SER269 4.4 12.2 1.0
CA B:PRO5 4.4 21.5 1.0
CA B:SER3 4.5 35.6 1.0
CD B:PRO5 4.6 23.6 1.0
O B:SER3 4.7 33.5 1.0
OE2 B:GLU100 4.7 19.4 1.0
CA B:ARG4 4.8 30.4 1.0
O B:HOH573 4.8 34.5 1.0
CG B:PRO5 4.8 22.1 1.0
CG B:ARG271 4.9 16.7 1.0
OE1 B:GLU100 5.0 17.1 1.0
CG B:LEU270 5.0 17.8 1.0

Chlorine binding site 8 out of 8 in 7f6e

Go back to Chlorine Binding Sites List in 7f6e
Chlorine binding site 8 out of 8 in the Crystal Structure of Metal-Citrate-Binding Protein (Mcta) of Abc Transporter Endogenously Bound to MG2+-Citrate Complex (Form I)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 8 of Crystal Structure of Metal-Citrate-Binding Protein (Mcta) of Abc Transporter Endogenously Bound to MG2+-Citrate Complex (Form I) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl406

b:35.3
occ:1.00
 N B:SER197 3.1 12.9 1.0
O B:HOH673 3.1 23.4 1.0
OG B:SER197 3.3 16.8 1.0
NH1 B:ARG163 3.5 36.4 1.0
CA B:TYR196 3.7 13.4 1.0
CD1 B:TYR196 3.8 15.1 1.0
C B:TYR196 3.9 12.8 1.0
CB B:ALA201 4.0 14.9 1.0
CB B:TYR196 4.0 13.2 1.0
CA B:SER197 4.1 13.1 1.0
CB B:SER197 4.1 14.2 1.0
CG B:TYR196 4.4 13.8 1.0
N B:SER198 4.4 12.5 1.0
CZ B:ARG163 4.5 41.3 1.0
O B:HOH764 4.6 39.8 1.0
NH2 B:ARG163 4.7 38.2 1.0
C B:SER197 4.7 12.7 1.0
CE1 B:TYR196 4.7 15.7 1.0
O B:LEU195 4.7 15.9 1.0
N B:TYR196 4.9 13.2 1.0

Reference:

S.K.Mandal, S.P.Kanaujia. Structural and Thermodynamic Insights Into A Novel MG2+-Citrate-Binding Protein From the Abc Transporter Superfamily Acta Crystallogr.,Sect.D V. 77 2021.
ISSN: ESSN 1399-0047
DOI: DOI.ORG/10.1107/S2059798321010457
Page generated: Mon Jul 29 20:40:47 2024

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