Chlorine in PDB 7f6k: Crystal Structure of Metal-Citrate-Binding Protein (Mcta) of Abc Transporter Endogenously Bound to Citrate

The structure of Crystal Structure of Metal-Citrate-Binding Protein (Mcta) of Abc Transporter Endogenously Bound to Citrate, PDB code: 7f6k 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)	72.66 / 2.10
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	45.55, 145.11, 79.24, 90, 100.44, 90
R / Rfree (%)	16.9 / 21.3

The binding sites of Chlorine atom in the Crystal Structure of Metal-Citrate-Binding Protein (Mcta) of Abc Transporter Endogenously Bound to Citrate (pdb code 7f6k). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 6 binding sites of Chlorine where determined in the Crystal Structure of Metal-Citrate-Binding Protein (Mcta) of Abc Transporter Endogenously Bound to Citrate, PDB code: 7f6k:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6;

Chlorine binding site 1 out of 6 in the Crystal Structure of Metal-Citrate-Binding Protein (Mcta) of Abc Transporter Endogenously Bound to Citrate


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 Citrate within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl401 b:56.2 occ:1.00 O A:HOH712 2.7 39.9 1.0 O A:HOH583 3.4 26.6 1.0 NH1 A:ARG285 3.4 30.4 1.0 NH2 A:ARG285 3.7 26.0 1.0 CB A:ALA310 3.8 20.0 1.0 CZ A:ARG285 4.0 30.6 1.0 NZ A:LYS305 4.2 44.5 1.0 O A:HOH626 4.2 19.5 1.0 O A:HOH642 4.4 27.6 1.0 O A:HOH694 4.5 41.6 1.0 O A:HOH604 4.5 27.3 1.0 O A:HOH613 4.6 29.2 1.0 CD1 A:LEU119 4.7 18.6 1.0 OH A:TYR299 4.9 25.6 1.0

Chlorine binding site 2 out of 6 in the Crystal Structure of Metal-Citrate-Binding Protein (Mcta) of Abc Transporter Endogenously Bound to Citrate


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 Citrate within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl402 b:56.1 occ:1.00 N A:SER197 3.3 18.5 1.0 O A:HOH634 3.4 30.2 1.0 OG A:SER197 3.5 22.1 1.0 CD1 A:TYR196 3.6 21.6 1.0 CA A:TYR196 3.7 19.3 1.0 NH2 A:ARG163 3.8 49.8 1.0 NH1 A:ARG163 3.9 51.0 1.0 CB A:TYR196 4.0 19.4 1.0 C A:TYR196 4.1 17.8 1.0 CB A:ALA201 4.1 21.6 1.0 CB A:SER197 4.3 19.9 1.0 CG A:TYR196 4.3 20.8 1.0 CA A:SER197 4.3 19.1 1.0 CZ A:ARG163 4.3 51.1 1.0 CE1 A:TYR196 4.6 22.2 1.0 O A:LEU195 4.6 19.8 1.0 N A:SER198 4.8 20.0 1.0 N A:TYR196 4.9 19.0 1.0 C A:SER197 5.0 19.7 1.0

Chlorine binding site 3 out of 6 in the Crystal Structure of Metal-Citrate-Binding Protein (Mcta) of Abc Transporter Endogenously Bound to Citrate


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 Citrate within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl401 b:46.4 occ:1.00 NE2 B:GLN226 3.3 35.8 1.0 N B:ILE234 3.7 21.2 1.0 NZ B:LYS128 3.8 43.2 1.0 O B:ILE234 4.0 23.6 1.0 CA B:GLY233 4.0 23.5 1.0 CE B:LYS128 4.2 38.6 1.0 C B:GLY233 4.4 22.5 1.0 CD B:GLN226 4.4 36.2 1.0 CA B:ILE234 4.6 21.2 1.0 O B:HOH560 4.6 35.4 1.0 O B:HOH511 4.7 27.8 1.0 CB B:ILE234 4.7 21.1 1.0 OE1 B:GLN226 4.7 33.0 1.0 OH B:TYR126 4.7 28.5 1.0 O B:LEU232 4.8 27.3 1.0 C B:ILE234 4.8 21.7 1.0

Chlorine binding site 4 out of 6 in the Crystal Structure of Metal-Citrate-Binding Protein (Mcta) of Abc Transporter Endogenously Bound to Citrate


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 Citrate within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl402 b:54.7 occ:1.00 O B:HOH544 3.3 25.5 1.0 ND2 B:ASN103 3.4 25.9 0.5 NH1 B:ARG286 3.6 24.1 1.0 O B:HOH547 3.8 25.7 1.0 CG B:ASN103 4.1 29.5 0.5 OD1 B:ASN103 4.1 31.1 0.5 ND2 B:ASN103 4.3 32.3 0.5 NH2 B:ARG286 4.3 23.3 1.0 CZ B:ARG286 4.4 24.4 1.0 CG B:ASN103 4.5 25.6 0.5 CB B:ASN103 4.5 27.4 0.5 CB B:ASN103 4.6 24.8 0.5 O1S B:MES406 4.7 45.5 1.0

Chlorine binding site 5 out of 6 in the Crystal Structure of Metal-Citrate-Binding Protein (Mcta) of Abc Transporter Endogenously Bound to Citrate


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 Citrate within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl403 b:69.3 occ:1.00 NH2 B:ARG253 3.9 47.4 1.0 O B:GLU90 4.0 20.5 1.0 CZ B:TYR92 4.0 20.4 1.0 CE2 B:TYR92 4.0 19.3 1.0 O B:HOH691 4.2 39.0 1.0 NH1 B:ARG253 4.2 37.1 1.0 CE1 B:TYR92 4.2 20.2 1.0 OH B:TYR92 4.3 22.0 1.0 CD2 B:TYR92 4.4 18.5 1.0 CZ B:ARG253 4.5 41.6 1.0 CD1 B:TYR92 4.6 19.2 1.0 O B:GLY91 4.6 20.9 1.0 C B:GLY91 4.7 19.7 1.0 CG B:TYR92 4.7 18.9 1.0 CA B:GLY91 4.8 19.8 1.0 C B:GLU90 5.0 19.6 1.0

Chlorine binding site 6 out of 6 in the Crystal Structure of Metal-Citrate-Binding Protein (Mcta) of Abc Transporter Endogenously Bound to Citrate


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 Citrate within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl401 b:63.5 occ:1.00 N C:SER197 3.7 62.9 1.0 OG C:SER197 3.7 64.5 1.0 CD1 C:TYR196 3.9 57.7 1.0 NH1 C:ARG163 3.9 91.5 1.0 NH2 C:ARG163 4.0 87.6 1.0 CA C:TYR196 4.1 59.8 1.0 CB C:ALA201 4.1 54.1 1.0 CB C:TYR196 4.4 56.7 1.0 C C:TYR196 4.4 62.5 1.0 CB C:SER197 4.5 66.4 1.0 CZ C:ARG163 4.5 87.9 1.0 CG C:TYR196 4.6 56.9 1.0 CA C:SER197 4.6 63.6 1.0 CE1 C:TYR196 4.7 57.8 1.0 O C:LEU195 4.9 64.5 1.0 N C:SER198 4.9 58.7 1.0

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