Chlorine in PDB 3kmb: Complex of 3'-Sulfo-Lewis-X with A Selectin-Like Mutant of Mannose- Binding Protein A

The structure of Complex of 3'-Sulfo-Lewis-X with A Selectin-Like Mutant of Mannose- Binding Protein A, PDB code: 3kmb was solved by K.K.-S.Ng, W.I.Weis, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	10.00 / 1.95
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	79.100, 84.900, 97.200, 90.00, 106.60, 90.00
R / Rfree (%)	20.4 / 25.4

The structure of Complex of 3'-Sulfo-Lewis-X with A Selectin-Like Mutant of Mannose- Binding Protein A also contains other interesting chemical elements:

Calcium

(Ca)

10 atoms

The binding sites of Chlorine atom in the Complex of 3'-Sulfo-Lewis-X with A Selectin-Like Mutant of Mannose- Binding Protein A (pdb code 3kmb). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 3 binding sites of Chlorine where determined in the Complex of 3'-Sulfo-Lewis-X with A Selectin-Like Mutant of Mannose- Binding Protein A, PDB code: 3kmb:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in the Complex of 3'-Sulfo-Lewis-X with A Selectin-Like Mutant of Mannose- Binding Protein A


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Complex of 3'-Sulfo-Lewis-X with A Selectin-Like Mutant of Mannose- Binding Protein A within 5.0Å range: probe atom residue distance (Å) B Occ 1:Cl5 b:11.9 occ:1.00 O 1:HOH333 2.8 31.0 1.0 N 1:ASP194 3.2 8.2 1.0 O 1:HOH336 3.2 9.8 1.0 N 1:CYS209 3.2 11.2 1.0 CA 1:SER208 3.6 8.9 1.0 CB 1:ASP194 3.8 8.7 1.0 SG 1:CYS209 3.8 15.2 1.0 O 1:HOH340 3.9 19.8 1.0 C 1:SER208 3.9 9.6 1.0 CA 1:ASP194 4.0 7.9 1.0 CA 1:GLU193 4.0 9.3 1.0 C 1:GLU193 4.0 8.8 1.0 CB 1:CYS209 4.1 12.3 1.0 OG 1:SER208 4.1 10.6 1.0 O 1:GLY192 4.2 10.1 1.0 O 1:ILE207 4.2 6.9 1.0 CG 1:ASP194 4.3 9.2 1.0 CA 1:CYS209 4.3 11.9 1.0 CB 1:SER208 4.3 9.2 1.0 N 1:GLU193 4.5 10.8 1.0 O 1:HOH341 4.5 45.6 1.0 O 1:HOH339 4.5 38.2 1.0 C 1:GLY192 4.5 11.1 1.0 N 1:CYS195 4.6 7.1 1.0 N 1:SER208 4.6 8.9 1.0 OD2 1:ASP194 4.6 9.9 1.0 C 1:ASP194 4.7 7.8 1.0 NE2 1:GLN210 4.8 44.4 1.0 C 1:ILE207 4.8 6.5 1.0 OD1 1:ASP194 4.8 11.0 1.0 O 1:HOH334 4.9 24.8 1.0 OE1 1:GLN210 5.0 44.5 1.0

Chlorine binding site 2 out of 3 in the Complex of 3'-Sulfo-Lewis-X with A Selectin-Like Mutant of Mannose- Binding Protein A


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Complex of 3'-Sulfo-Lewis-X with A Selectin-Like Mutant of Mannose- Binding Protein A within 5.0Å range: probe atom residue distance (Å) B Occ 2:Cl4 b:32.5 occ:1.00 N 2:ASP194 3.2 20.7 1.0 N 2:CYS209 3.5 23.6 1.0 CB 2:ASP194 3.6 22.4 1.0 CA 2:SER208 3.7 21.6 1.0 O 2:HOH370 3.9 38.3 1.0 SG 2:CYS209 3.9 24.1 1.0 O 2:GLY192 3.9 31.0 1.0 CA 2:ASP194 3.9 21.1 1.0 CG 2:ASP194 4.0 28.0 1.0 CA 2:GLU193 4.1 24.2 1.0 C 2:GLU193 4.1 22.5 1.0 C 2:SER208 4.1 21.5 1.0 OG 2:SER208 4.1 25.9 1.0 OD2 2:ASP194 4.2 28.8 1.0 O 2:ILE207 4.2 21.0 1.0 CB 2:CYS209 4.3 23.8 1.0 C 2:GLY192 4.4 31.8 1.0 CB 2:SER208 4.4 22.3 1.0 N 2:GLU193 4.5 29.0 1.0 CA 2:CYS209 4.5 25.5 1.0 N 2:CYS195 4.6 17.6 1.0 OD1 2:ASP194 4.6 26.5 1.0 N 2:SER208 4.7 18.6 1.0 C 2:ASP194 4.7 18.3 1.0 OE1 2:GLN210 4.8 59.2 1.0 C 2:ILE207 4.8 21.4 1.0

Chlorine binding site 3 out of 3 in the Complex of 3'-Sulfo-Lewis-X with A Selectin-Like Mutant of Mannose- Binding Protein A


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Complex of 3'-Sulfo-Lewis-X with A Selectin-Like Mutant of Mannose- Binding Protein A within 5.0Å range: probe atom residue distance (Å) B Occ 3:Cl4 b:20.4 occ:1.00 O 3:HOH332 3.0 19.8 1.0 N 3:ASP194 3.1 13.8 1.0 N 3:CYS209 3.3 15.6 1.0 O 3:HOH326 3.6 30.5 1.0 CA 3:SER208 3.7 15.2 1.0 CB 3:ASP194 3.8 15.1 1.0 SG 3:CYS209 3.8 20.5 1.0 CA 3:GLU193 3.9 11.2 1.0 C 3:GLU193 3.9 11.7 1.0 CA 3:ASP194 4.0 13.9 1.0 CB 3:CYS209 4.0 19.3 1.0 C 3:SER208 4.0 16.9 1.0 O 3:GLY192 4.1 16.4 1.0 OE1 3:GLN210 4.1 50.7 1.0 CG 3:ASP194 4.2 12.2 1.0 OG 3:SER208 4.2 13.5 1.0 CA 3:CYS209 4.2 18.8 1.0 N 3:GLU193 4.3 11.6 1.0 C 3:GLY192 4.3 14.8 1.0 O 3:ILE207 4.4 18.2 1.0 CB 3:SER208 4.4 12.7 1.0 O 3:HOH327 4.5 41.8 1.0 OD2 3:ASP194 4.5 11.2 1.0 OD1 3:ASP194 4.7 12.0 1.0 N 3:CYS195 4.7 14.1 1.0 C 3:ASP194 4.7 13.3 1.0 N 3:SER208 4.8 13.5 1.0 C 3:ILE207 5.0 14.7 1.0

K.K.Ng, W.I.Weis. Structure of A Selectin-Like Mutant of Mannose-Binding Protein Complexed with Sialylated and Sulfated Lewis(X) Oligosaccharides. Biochemistry V. 36 979 1997.
ISSN: ISSN 0006-2960
PubMed: 9033386
DOI: 10.1021/BI962564E