Chlorine in PDB 2kmb: Complex of 3'-Neuac-Lewis-X with A Selectin-Like Mutant of Mannose- Binding Protein A

The structure of Complex of 3'-Neuac-Lewis-X with A Selectin-Like Mutant of Mannose- Binding Protein A, PDB code: 2kmb 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 / 2.00
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	79.100, 85.000, 98.800, 90.00, 107.10, 90.00
R / Rfree (%)	19 / 24.7

The structure of Complex of 3'-Neuac-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'-Neuac-Lewis-X with A Selectin-Like Mutant of Mannose- Binding Protein A (pdb code 2kmb). 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'-Neuac-Lewis-X with A Selectin-Like Mutant of Mannose- Binding Protein A, PDB code: 2kmb:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in the Complex of 3'-Neuac-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'-Neuac-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:12.4 occ:1.00 O 1:HOH300 3.0 8.4 1.0 O 1:HOH303 3.2 41.8 1.0 N 1:ASP194 3.2 6.6 1.0 N 1:CYS209 3.3 10.6 1.0 CA 1:SER208 3.6 10.8 1.0 CB 1:ASP194 3.8 8.1 1.0 SG 1:CYS209 3.8 13.4 1.0 CA 1:ASP194 4.0 8.1 1.0 C 1:SER208 4.0 10.2 1.0 CA 1:GLU193 4.0 8.7 1.0 C 1:GLU193 4.0 8.5 1.0 CB 1:CYS209 4.1 12.8 1.0 OG 1:SER208 4.1 13.3 1.0 NE2 1:GLN210 4.2 38.3 1.0 CG 1:ASP194 4.2 11.8 1.0 O 1:ILE207 4.2 7.5 1.0 O 1:GLY192 4.3 8.1 1.0 CA 1:CYS209 4.3 12.1 1.0 CB 1:SER208 4.3 10.6 1.0 O 1:HOH321 4.4 21.0 1.0 OD2 1:ASP194 4.5 9.0 1.0 N 1:GLU193 4.5 10.3 1.0 C 1:GLY192 4.6 9.4 1.0 N 1:CYS195 4.6 7.9 1.0 N 1:SER208 4.6 8.6 1.0 C 1:ASP194 4.7 7.3 1.0 OD1 1:ASP194 4.8 12.5 1.0 C 1:ILE207 4.8 8.5 1.0 O 1:HOH302 5.0 32.6 1.0

Chlorine binding site 2 out of 3 in the Complex of 3'-Neuac-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'-Neuac-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:24.7 occ:1.00 N 2:ASP194 3.0 17.9 1.0 O 2:HOH234 3.2 41.3 1.0 N 2:CYS209 3.4 17.1 1.0 CB 2:ASP194 3.7 19.1 1.0 CA 2:SER208 3.7 18.1 1.0 CA 2:ASP194 3.8 18.7 1.0 CA 2:GLU193 3.8 20.0 1.0 C 2:GLU193 3.8 18.4 1.0 O 2:GLY192 3.9 23.8 1.0 SG 2:CYS209 3.9 19.2 1.0 C 2:SER208 4.1 17.5 1.0 OG 2:SER208 4.2 18.0 1.0 CG 2:ASP194 4.2 21.3 1.0 OE1 2:GLN210 4.3 50.6 1.0 CB 2:CYS209 4.3 16.4 1.0 O 2:ILE207 4.3 18.0 1.0 C 2:GLY192 4.3 25.2 1.0 N 2:GLU193 4.4 22.0 1.0 CB 2:SER208 4.4 15.6 1.0 CA 2:CYS209 4.5 18.8 1.0 N 2:CYS195 4.5 17.3 1.0 C 2:ASP194 4.5 17.3 1.0 OD2 2:ASP194 4.6 23.2 1.0 N 2:SER208 4.6 17.6 1.0 OD1 2:ASP194 4.8 19.4 1.0 C 2:ILE207 4.9 18.0 1.0 O 2:GLU193 5.0 18.8 1.0

Chlorine binding site 3 out of 3 in the Complex of 3'-Neuac-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'-Neuac-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:18.1 occ:1.00 O 3:HOH318 3.1 11.4 1.0 N 3:ASP194 3.2 10.9 1.0 N 3:CYS209 3.3 15.0 1.0 O 3:HOH317 3.7 34.4 1.0 CB 3:ASP194 3.7 10.6 1.0 CA 3:SER208 3.8 16.2 1.0 SG 3:CYS209 3.9 17.9 1.0 CA 3:GLU193 4.0 11.2 1.0 CA 3:ASP194 4.0 13.1 1.0 CB 3:CYS209 4.0 14.3 1.0 C 3:GLU193 4.0 11.3 1.0 O 3:GLY192 4.0 13.0 1.0 C 3:SER208 4.1 16.1 1.0 CG 3:ASP194 4.2 12.5 1.0 OG 3:SER208 4.2 12.2 1.0 CA 3:CYS209 4.3 16.5 1.0 C 3:GLY192 4.3 13.9 1.0 N 3:GLU193 4.3 13.7 1.0 OE1 3:GLN210 4.4 41.2 1.0 O 3:ILE207 4.4 15.2 1.0 CB 3:SER208 4.5 14.1 1.0 OD2 3:ASP194 4.5 12.1 1.0 OD1 3:ASP194 4.7 15.9 1.0 N 3:CYS195 4.7 14.1 1.0 C 3:ASP194 4.8 12.8 1.0 N 3:SER208 4.8 16.1 1.0 O 3:HOH311 4.9 36.4 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