Chlorine in PDB 6psm: Crystal Structure of PSS1_19B C77S in Complex with Kappa-Neocarrabiose

The structure of Crystal Structure of PSS1_19B C77S in Complex with Kappa-Neocarrabiose, PDB code: 6psm was solved by A.G.Hettle, A.B.Boraston, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	48.19 / 1.95
Space group	P 31
Cell size a, b, c (Å), α, β, γ (°)	93.050, 93.050, 300.210, 90.00, 90.00, 120.00
R / Rfree (%)	19.2 / 21.2

The structure of Crystal Structure of PSS1_19B C77S in Complex with Kappa-Neocarrabiose also contains other interesting chemical elements:

Calcium	(Ca)	6 atoms
Zinc	(Zn)	6 atoms

The binding sites of Chlorine atom in the Crystal Structure of PSS1_19B C77S in Complex with Kappa-Neocarrabiose (pdb code 6psm). 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 PSS1_19B C77S in Complex with Kappa-Neocarrabiose, PDB code: 6psm:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6;

Chlorine binding site 1 out of 6 in the Crystal Structure of PSS1_19B C77S in Complex with Kappa-Neocarrabiose


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 PSS1_19B C77S in Complex with Kappa-Neocarrabiose within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl504 b:20.1 occ:1.00 O2 A:G4S502 3.1 17.6 1.0 O2 A:9RN503 3.2 16.7 1.0 NH1 A:ARG462 3.2 21.5 1.0 NZ A:LYS309 3.5 17.2 1.0 O3 A:G4S502 3.6 16.3 1.0 NH2 A:ARG462 3.7 20.2 1.0 C2 A:G4S502 3.8 17.3 1.0 CD A:LYS309 3.8 15.9 1.0 CG A:LYS297 3.8 20.4 1.0 CZ A:ARG462 3.9 19.1 1.0 CE A:LYS309 3.9 16.5 1.0 CB A:PRO294 4.1 16.2 1.0 OH A:TYR458 4.1 24.2 1.0 C3 A:G4S502 4.3 17.4 1.0 C2 A:9RN503 4.4 17.2 1.0 C1 A:9RN503 4.4 17.7 1.0 CE A:LYS297 4.4 21.7 1.0 CE2 A:TYR458 4.6 19.3 1.0 CD A:LYS297 4.6 19.9 1.0 O5 A:9RN503 4.6 17.7 1.0 CB A:LYS297 4.7 19.9 1.0 CG A:LYS309 4.8 16.0 1.0 CG A:PRO294 4.8 15.7 1.0 CZ A:TYR458 4.8 21.2 1.0

Chlorine binding site 2 out of 6 in the Crystal Structure of PSS1_19B C77S in Complex with Kappa-Neocarrabiose


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 PSS1_19B C77S in Complex with Kappa-Neocarrabiose within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl502 b:21.0 occ:1.00 O2 B:9RN504 3.2 16.4 1.0 O2 B:G4S503 3.2 21.0 1.0 NH1 B:ARG462 3.3 20.8 1.0 NZ B:LYS309 3.4 17.7 1.0 O3 B:G4S503 3.5 17.9 1.0 NH2 B:ARG462 3.7 19.4 1.0 CD B:LYS309 3.8 16.5 1.0 CG B:LYS297 3.8 24.4 1.0 C2 B:G4S503 3.8 19.8 1.0 CE B:LYS309 3.9 17.0 1.0 CZ B:ARG462 4.0 19.9 1.0 CB B:PRO294 4.0 18.7 1.0 OH B:TYR458 4.3 23.9 1.0 C2 B:9RN504 4.3 16.7 1.0 C1 B:9RN504 4.3 17.8 1.0 C3 B:G4S503 4.4 18.8 1.0 O5 B:9RN504 4.6 16.9 1.0 CB B:LYS297 4.7 22.4 1.0 CD B:LYS297 4.7 25.2 0.5 CE2 B:TYR458 4.7 21.2 1.0 CG B:LYS309 4.7 15.4 1.0 CG B:PRO294 4.8 19.0 1.0 CZ B:TYR458 5.0 23.2 1.0

Chlorine binding site 3 out of 6 in the Crystal Structure of PSS1_19B C77S in Complex with Kappa-Neocarrabiose


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 PSS1_19B C77S in Complex with Kappa-Neocarrabiose within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl502 b:17.6 occ:1.00 O2 C:G4S504 3.1 15.0 1.0 O2 C:9RN505 3.2 15.9 1.0 NH1 C:ARG462 3.4 17.8 1.0 NZ C:LYS309 3.4 14.9 1.0 O3 C:G4S504 3.5 15.7 1.0 NZ C:LYS297 3.6 33.2 1.0 C2 C:G4S504 3.7 16.7 1.0 NH2 C:ARG462 3.7 19.3 1.0 CG C:LYS297 3.8 23.1 1.0 CD C:LYS309 3.9 14.5 1.0 CE C:LYS309 4.0 13.6 1.0 CZ C:ARG462 4.0 18.1 1.0 CB C:PRO294 4.1 16.5 1.0 C3 C:G4S504 4.2 16.1 1.0 OH C:TYR458 4.2 23.1 1.0 C1 C:9RN505 4.3 15.8 1.0 C2 C:9RN505 4.3 16.3 1.0 O C:HOH746 4.4 43.6 1.0 O5 C:9RN505 4.5 15.4 1.0 CE C:LYS297 4.6 29.6 1.0 CD C:LYS297 4.6 25.7 1.0 CE2 C:TYR458 4.7 21.1 1.0 CB C:LYS297 4.7 20.3 1.0 CG C:LYS309 4.8 14.2 1.0 CG C:PRO294 4.8 16.4 1.0 CZ C:TYR458 5.0 22.1 1.0

Chlorine binding site 4 out of 6 in the Crystal Structure of PSS1_19B C77S in Complex with Kappa-Neocarrabiose


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 PSS1_19B C77S in Complex with Kappa-Neocarrabiose within 5.0Å range: probe atom residue distance (Å) B Occ D:Cl502 b:22.9 occ:1.00 O2 D:G4S506 3.1 22.1 1.0 O2 D:9RN507 3.2 18.8 1.0 NH2 D:ARG462 3.2 21.6 1.0 NZ D:LYS309 3.4 21.1 1.0 O3 D:G4S506 3.5 23.2 1.0 NZ D:LYS297 3.7 34.5 1.0 C2 D:G4S506 3.7 23.2 1.0 NH1 D:ARG462 3.7 24.5 1.0 CD D:LYS309 3.8 18.5 1.0 CG D:LYS297 3.8 29.2 1.0 CZ D:ARG462 3.9 22.2 1.0 CE D:LYS309 3.9 19.8 1.0 CB D:PRO294 4.1 22.2 1.0 OH D:TYR458 4.2 26.6 1.0 C3 D:G4S506 4.2 21.0 1.0 C1 D:9RN507 4.3 20.6 1.0 C2 D:9RN507 4.3 19.9 1.0 O5 D:9RN507 4.4 20.4 1.0 CE D:LYS297 4.6 33.5 1.0 CD D:LYS297 4.6 30.3 1.0 CE2 D:TYR458 4.7 24.3 1.0 CB D:LYS297 4.8 27.9 1.0 CG D:LYS309 4.8 18.9 1.0 CG D:PRO294 4.8 22.7 1.0 CZ D:TYR458 5.0 25.4 1.0

Chlorine binding site 5 out of 6 in the Crystal Structure of PSS1_19B C77S in Complex with Kappa-Neocarrabiose


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 PSS1_19B C77S in Complex with Kappa-Neocarrabiose within 5.0Å range: probe atom residue distance (Å) B Occ E:Cl502 b:17.8 occ:1.00 O2 E:G4S506 3.1 16.5 1.0 O2 E:9RN507 3.2 15.8 1.0 NZ E:LYS297 3.2 20.6 1.0 NH1 E:ARG462 3.3 19.3 1.0 NZ E:LYS309 3.4 15.8 1.0 O3 E:G4S506 3.5 17.8 1.0 NH2 E:ARG462 3.6 17.6 1.0 C2 E:G4S506 3.7 18.1 1.0 CD E:LYS309 3.7 15.6 1.0 CG E:LYS297 3.8 20.4 1.0 CE E:LYS309 3.9 16.6 1.0 CZ E:ARG462 3.9 16.9 1.0 CB E:PRO294 4.1 16.0 1.0 C3 E:G4S506 4.3 17.9 1.0 OH E:TYR458 4.3 28.9 1.0 C2 E:9RN507 4.3 17.0 1.0 CE E:LYS297 4.3 21.6 1.0 C1 E:9RN507 4.3 17.1 1.0 O5 E:9RN507 4.6 17.5 1.0 CD E:LYS297 4.6 20.5 1.0 CG E:LYS309 4.7 15.0 1.0 CE2 E:TYR458 4.7 24.5 1.0 CG E:PRO294 4.8 15.5 1.0 CB E:LYS297 4.8 18.6 1.0 CZ E:TYR458 5.0 23.9 1.0

Chlorine binding site 6 out of 6 in the Crystal Structure of PSS1_19B C77S in Complex with Kappa-Neocarrabiose


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 PSS1_19B C77S in Complex with Kappa-Neocarrabiose within 5.0Å range: probe atom residue distance (Å) B Occ F:Cl502 b:15.8 occ:1.00 O2 F:9RN505 3.1 17.2 1.0 O2 F:G4S504 3.1 13.9 1.0 NH1 F:ARG462 3.3 14.2 1.0 NZ F:LYS309 3.5 13.0 1.0 O F:HOH761 3.5 16.9 1.0 O3 F:G4S504 3.5 16.6 1.0 NZ F:LYS297 3.6 25.8 1.0 NH2 F:ARG462 3.7 15.8 1.0 C2 F:G4S504 3.8 15.1 1.0 CD F:LYS309 3.8 12.1 1.0 CG F:LYS297 3.9 19.3 1.0 CZ F:ARG462 3.9 14.5 1.0 CE F:LYS309 3.9 12.0 1.0 CB F:PRO294 4.1 12.3 1.0 OH F:TYR458 4.2 18.6 1.0 C2 F:9RN505 4.3 16.4 1.0 C3 F:G4S504 4.3 14.8 1.0 C1 F:9RN505 4.3 15.4 1.0 O5 F:9RN505 4.5 14.9 1.0 CE2 F:TYR458 4.5 18.8 1.0 CE F:LYS297 4.6 23.4 1.0 CD F:LYS297 4.7 21.6 1.0 CG F:LYS309 4.8 12.0 1.0 CB F:LYS297 4.8 17.2 1.0 CG F:PRO294 4.9 11.9 1.0 CZ F:TYR458 4.9 19.1 1.0

A.G.Hettle, J.K.Hobbs, B.Pluvinage, C.Vickers, K.Abe, O.Salama-Alber, B.Mcguire, J.H.Hehemann, J.P.M.Hui, F.Berrue, A.Banskota, J.Zhang, E.Bottos, J.Van Hamme, A.B.Boraston. The Carrageenan Metabolism Pathway of Marine Pseudoalteromonas Species To Be Published.