Chlorine in PDB 4jo5: CBM3A-L Domain with Flanking Linkers From Scaffoldin Cipa of Cellulosome of Clostridium Thermocellum

The structure of CBM3A-L Domain with Flanking Linkers From Scaffoldin Cipa of Cellulosome of Clostridium Thermocellum, PDB code: 4jo5 was solved by L.J.W.Shimon, F.Frolow, E.A.Bayer, O.Yaniv, R.Lamed, E.Morag, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	29.13 / 1.98
Space group	P 41 3 2
Cell size a, b, c (Å), α, β, γ (°)	109.005, 109.005, 109.005, 90.00, 90.00, 90.00
R / Rfree (%)	17.2 / 21.5

The structure of CBM3A-L Domain with Flanking Linkers From Scaffoldin Cipa of Cellulosome of Clostridium Thermocellum also contains other interesting chemical elements:

Calcium

(Ca)

1 atom

The binding sites of Chlorine atom in the CBM3A-L Domain with Flanking Linkers From Scaffoldin Cipa of Cellulosome of Clostridium Thermocellum (pdb code 4jo5). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 3 binding sites of Chlorine where determined in the CBM3A-L Domain with Flanking Linkers From Scaffoldin Cipa of Cellulosome of Clostridium Thermocellum, PDB code: 4jo5:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in the CBM3A-L Domain with Flanking Linkers From Scaffoldin Cipa of Cellulosome of Clostridium Thermocellum


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of CBM3A-L Domain with Flanking Linkers From Scaffoldin Cipa of Cellulosome of Clostridium Thermocellum within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl205 b:75.5 occ:1.00 HH22 A:ARG57 2.6 52.1 1.0 HH12 A:ARG57 2.8 40.1 1.0 NH2 A:ARG57 3.4 43.4 1.0 NH1 A:ARG57 3.6 33.4 1.0 O A:HOH374 3.6 48.9 1.0 HH A:TYR108 3.8 39.4 1.0 CZ A:ARG57 3.9 42.5 1.0 HH21 A:ARG57 4.0 52.1 1.0 OH A:TYR108 4.2 32.8 1.0 O A:HOH394 4.2 61.8 1.0 HH11 A:ARG57 4.3 40.1 1.0 O A:HOH355 4.7 47.1 1.0

Chlorine binding site 2 out of 3 in the CBM3A-L Domain with Flanking Linkers From Scaffoldin Cipa of Cellulosome of Clostridium Thermocellum


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of CBM3A-L Domain with Flanking Linkers From Scaffoldin Cipa of Cellulosome of Clostridium Thermocellum within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl206 b:60.9 occ:1.00 H A:ASP156 2.6 25.9 1.0 HA A:TRP155 2.9 23.7 1.0 HE3 A:TRP155 3.2 35.8 1.0 OD1 A:ASP156 3.3 31.2 1.0 N A:ASP156 3.4 21.6 1.0 CG A:ASP156 3.6 41.1 1.0 CA A:TRP155 3.7 19.7 1.0 HB3 A:ASP156 3.7 37.3 1.0 O A:GLU154 3.8 25.8 1.0 CE3 A:TRP155 3.9 29.9 1.0 C A:TRP155 4.1 21.0 1.0 CB A:ASP156 4.1 31.1 1.0 O A:HOH430 4.1 56.2 1.0 OD2 A:ASP156 4.1 49.9 1.0 HZ3 A:TRP155 4.2 41.7 1.0 N A:TRP155 4.3 26.0 1.0 C A:GLU154 4.3 22.4 1.0 CA A:ASP156 4.3 22.2 1.0 CZ3 A:TRP155 4.4 34.7 1.0 O A:HOH461 4.5 63.6 1.0 O A:HOH431 4.5 58.5 1.0 CD2 A:TRP155 4.8 23.5 1.0 CB A:TRP155 4.9 22.6 1.0 HB3 A:GLU154 4.9 32.5 1.0 H A:TRP155 4.9 31.2 1.0 HB2 A:TRP155 5.0 27.1 1.0 HB2 A:ASP156 5.0 37.3 1.0

Chlorine binding site 3 out of 3 in the CBM3A-L Domain with Flanking Linkers From Scaffoldin Cipa of Cellulosome of Clostridium Thermocellum


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of CBM3A-L Domain with Flanking Linkers From Scaffoldin Cipa of Cellulosome of Clostridium Thermocellum within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl207 b:91.9 occ:1.00 H A:GLY64 2.6 40.3 1.0 O A:HOH410 2.9 71.0 1.0 N A:GLY64 3.3 33.6 1.0 HA2 A:GLY64 3.4 46.5 1.0 H A:GLN65 3.5 49.7 1.0 O A:HOH306 3.5 27.1 0.6 HG13 A:VAL62 3.8 47.3 1.0 CA A:GLY64 3.8 38.8 1.0 N A:GLN65 4.0 41.4 1.0 HG12 A:VAL62 4.2 47.3 1.0 HB2 A:GLN65 4.2 44.9 1.0 H A:ASP63 4.2 42.5 1.0 HA A:ASP63 4.2 48.7 1.0 C A:GLY64 4.3 42.4 1.0 CG1 A:VAL62 4.3 39.5 1.0 C A:ASP63 4.4 43.3 1.0 HG11 A:VAL62 4.5 47.3 1.0 N A:ASP63 4.6 35.4 1.0 CA A:ASP63 4.6 40.6 1.0 HA3 A:GLY64 4.7 46.5 1.0 OD2 A:ASP106 4.9 34.2 1.0 CA A:GLN65 4.9 44.8 1.0 CB A:GLN65 4.9 37.4 1.0 HA A:GLN65 5.0 53.7 1.0

O.Yaniv, E.Morag, I.Borovok, E.A.Bayer, R.Lamed, F.Frolow, L.J.Shimon. Structure of A Family 3A Carbohydrate-Binding Module From the Cellulosomal Scaffoldin Cipa of Clostridium Thermocellum with Flanking Linkers: Implications For Cellulosome Structure. Acta Crystallogr.,Sect.F V. 69 733 2013.
ISSN: ESSN 1744-3091
PubMed: 23832198
DOI: 10.1107/S174430911301614X