Calcium in PDB 2du1: Crystal Structure of Basic Winged Bean Lectin in Complex with Methyl- Alpha-N-Acetyl-D Galactosamine

The structure of Crystal Structure of Basic Winged Bean Lectin in Complex with Methyl- Alpha-N-Acetyl-D Galactosamine, PDB code: 2du1 was solved by K.A.Kulkarni, S.Katiyar, A.Surolia, M.Vijayan, K.Suguna, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	30.00 / 2.60
Space group	P 21 21 2
Cell size a, b, c (Å), α, β, γ (°)	157.619, 90.960, 73.430, 90.00, 90.00, 90.00
R / Rfree (%)	19.4 / 25.1

The structure of Crystal Structure of Basic Winged Bean Lectin in Complex with Methyl- Alpha-N-Acetyl-D Galactosamine also contains other interesting chemical elements:

Manganese

(Mn)

4 atoms

The binding sites of Calcium atom in the Crystal Structure of Basic Winged Bean Lectin in Complex with Methyl- Alpha-N-Acetyl-D Galactosamine (pdb code 2du1). This binding sites where shown within 5.0 Angstroms radius around Calcium atom.
In total 4 binding sites of Calcium where determined in the Crystal Structure of Basic Winged Bean Lectin in Complex with Methyl- Alpha-N-Acetyl-D Galactosamine, PDB code: 2du1:
Jump to Calcium binding site number: 1; 2; 3; 4;

Calcium binding site 1 out of 4 in the Crystal Structure of Basic Winged Bean Lectin in Complex with Methyl- Alpha-N-Acetyl-D Galactosamine


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 1 of Crystal Structure of Basic Winged Bean Lectin in Complex with Methyl- Alpha-N-Acetyl-D Galactosamine within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca1303 b:33.5 occ:1.00 OD1 A:ASP124 2.3 30.7 1.0 O A:HOH1404 2.4 24.6 1.0 O A:PHE126 2.4 36.5 1.0 OD2 A:ASP131 2.5 39.5 1.0 OD1 A:ASN128 2.5 39.1 1.0 OD2 A:ASP124 2.6 31.1 1.0 CG A:ASP124 2.8 30.9 1.0 C A:PHE126 3.6 35.4 1.0 CG A:ASP131 3.6 38.8 1.0 CG A:ASN128 3.7 40.7 1.0 N A:ASN128 4.1 38.6 1.0 OD1 A:ASP131 4.2 40.8 1.0 O A:HOH1403 4.2 16.5 1.0 CB A:ASN128 4.3 39.8 1.0 CB A:ASP124 4.3 29.7 1.0 MN A:MN1300 4.3 41.1 1.0 CA A:PHE126 4.3 34.3 1.0 N A:PHE126 4.4 32.2 1.0 CZ A:PHE107 4.4 24.7 1.0 CB A:PHE126 4.4 35.7 1.0 CA A:GLY105 4.5 32.9 1.0 CD2 A:PHE126 4.6 36.1 1.0 N A:ARG127 4.6 35.4 1.0 O A:ASP87 4.6 34.1 1.0 NE1 A:TRP130 4.7 45.7 1.0 OD2 A:ASP87 4.7 33.5 1.0 O A:GLY105 4.7 32.5 1.0 CA A:ARG127 4.7 36.5 1.0 CB A:ASP131 4.8 38.2 1.0 ND2 A:ASN128 4.8 41.3 1.0 CA A:ASN128 4.8 39.6 1.0 C A:ARG127 4.8 36.3 1.0 CE1 A:PHE107 4.8 28.6 1.0

Calcium binding site 2 out of 4 in the Crystal Structure of Basic Winged Bean Lectin in Complex with Methyl- Alpha-N-Acetyl-D Galactosamine


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 2 of Crystal Structure of Basic Winged Bean Lectin in Complex with Methyl- Alpha-N-Acetyl-D Galactosamine within 5.0Å range: probe atom residue distance (Å) B Occ B:Ca2303 b:32.6 occ:1.00 O B:HOH2404 2.3 35.9 1.0 OD1 B:ASP124 2.4 30.6 1.0 O B:PHE126 2.4 31.8 1.0 OD2 B:ASP124 2.5 31.4 1.0 OD1 B:ASN128 2.5 38.4 1.0 OD2 B:ASP131 2.5 31.6 1.0 CG B:ASP124 2.7 31.6 1.0 CG B:ASP131 3.4 28.4 1.0 CG B:ASN128 3.6 38.5 1.0 C B:PHE126 3.6 31.9 1.0 OD1 B:ASP131 3.8 27.9 1.0 N B:ASN128 4.0 34.8 1.0 CB B:ASN128 4.1 35.8 1.0 MN B:MN2300 4.2 34.0 1.0 CB B:ASP124 4.3 29.9 1.0 CZ B:PHE107 4.4 27.0 1.0 CA B:PHE126 4.4 31.2 1.0 N B:PHE126 4.4 31.1 1.0 O B:HOH2403 4.4 16.7 1.0 CB B:PHE126 4.5 31.1 1.0 NE1 B:TRP130 4.5 38.1 1.0 N B:ARG127 4.5 33.2 1.0 CB B:ASP131 4.6 29.8 1.0 CA B:GLY105 4.6 32.4 1.0 CA B:ARG127 4.6 33.9 1.0 CA B:ASN128 4.7 36.8 1.0 ND2 B:ASN128 4.7 39.7 1.0 O B:GLY105 4.7 33.4 1.0 OD2 B:ASP87 4.7 33.2 1.0 C B:ARG127 4.7 34.2 1.0 O B:ASP87 4.8 31.2 1.0 CD2 B:PHE126 4.8 29.4 1.0 CE1 B:PHE107 4.8 26.9 1.0

Calcium binding site 3 out of 4 in the Crystal Structure of Basic Winged Bean Lectin in Complex with Methyl- Alpha-N-Acetyl-D Galactosamine


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 3 of Crystal Structure of Basic Winged Bean Lectin in Complex with Methyl- Alpha-N-Acetyl-D Galactosamine within 5.0Å range: probe atom residue distance (Å) B Occ C:Ca3303 b:41.5 occ:1.00 OD2 C:ASP131 2.3 47.0 1.0 OD1 C:ASN128 2.3 44.8 1.0 OD2 C:ASP124 2.4 40.1 1.0 O C:PHE126 2.4 38.0 1.0 O C:HOH3403 2.4 20.9 1.0 O C:HOH3404 2.4 35.6 1.0 OD1 C:ASP124 2.6 42.2 1.0 CG C:ASP124 2.8 39.1 1.0 CG C:ASP131 3.2 43.0 1.0 CG C:ASN128 3.4 43.5 1.0 C C:PHE126 3.6 38.5 1.0 N C:ASN128 3.7 40.4 1.0 OD1 C:ASP131 3.7 43.2 1.0 CB C:ASN128 3.9 42.5 1.0 MN C:MN3300 4.1 50.6 1.0 O C:HOH3402 4.2 19.1 1.0 NE1 C:TRP130 4.3 49.6 1.0 CB C:ASP124 4.3 36.4 1.0 CB C:ASP131 4.3 42.0 1.0 CA C:ASN128 4.4 41.0 1.0 CA C:PHE126 4.5 37.6 1.0 CA C:ARG127 4.5 39.9 1.0 N C:ARG127 4.5 39.2 1.0 ND2 C:ASN128 4.5 42.5 1.0 C C:ARG127 4.5 40.4 1.0 N C:PHE126 4.6 37.0 1.0 CB C:PHE126 4.6 39.7 1.0 CA C:GLY105 4.7 38.0 1.0 CZ C:PHE107 4.7 38.0 1.0 CD2 C:PHE126 4.8 41.2 1.0 OD2 C:ASP87 4.8 44.6 1.0 O C:GLY105 4.8 38.7 1.0

Calcium binding site 4 out of 4 in the Crystal Structure of Basic Winged Bean Lectin in Complex with Methyl- Alpha-N-Acetyl-D Galactosamine


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 4 of Crystal Structure of Basic Winged Bean Lectin in Complex with Methyl- Alpha-N-Acetyl-D Galactosamine within 5.0Å range: probe atom residue distance (Å) B Occ D:Ca4303 b:36.2 occ:1.00 OD2 D:ASP124 2.3 30.6 1.0 OD1 D:ASP124 2.3 33.8 1.0 O D:PHE126 2.3 35.1 1.0 O D:HOH4404 2.3 20.2 1.0 O D:HOH4446 2.4 32.8 1.0 OD1 D:ASN128 2.5 38.1 1.0 CG D:ASP124 2.6 32.1 1.0 OD2 D:ASP131 2.7 32.0 1.0 CG D:ASP131 3.4 33.6 1.0 OD1 D:ASP131 3.5 33.4 1.0 C D:PHE126 3.5 34.7 1.0 CG D:ASN128 3.6 39.6 1.0 N D:ASN128 4.0 37.9 1.0 CB D:ASP124 4.1 31.8 1.0 CB D:ASN128 4.2 39.2 1.0 O D:HOH4402 4.3 23.1 1.0 MN D:MN4300 4.3 40.9 1.0 CA D:PHE126 4.4 33.2 1.0 N D:PHE126 4.4 33.3 1.0 CZ D:PHE107 4.4 32.0 1.0 CB D:PHE126 4.5 34.3 1.0 N D:ARG127 4.5 35.5 1.0 CB D:ASP131 4.5 34.6 1.0 CA D:ARG127 4.6 35.2 1.0 OD2 D:ASP87 4.7 34.6 1.0 CA D:GLY105 4.7 36.1 1.0 CD2 D:PHE126 4.7 32.5 1.0 ND2 D:ASN128 4.7 40.0 1.0 NE1 D:TRP130 4.7 36.7 1.0 C D:ARG127 4.7 36.0 1.0 O D:ASP87 4.7 34.4 1.0 CA D:ASN128 4.7 38.6 1.0 O D:GLY105 4.8 36.9 1.0 CE1 D:PHE107 4.9 32.6 1.0 CA D:ASP124 5.0 31.4 1.0

K.A.Kulkarni, S.Katiyar, A.Surolia, M.Vijayan, K.Suguna. Structural Basis For the Carbohydrate-Specificity of Basic Winged-Bean Lectin and Its Differential Affinity For Gal and Galnac Acta Crystallogr.,Sect.D V. 62 1319 2006.
ISSN: ISSN 0907-4449
PubMed: 17057334
DOI: 10.1107/S0907444906028198