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Calcium in PDB 4ljh: Crystal Structure of Pseudomonas Aeruginosa Lectin Leca Complexed with 1-Methyl-3-Indolyl-B-D-Galactopyranoside at 1.45 A Resolution

Protein crystallography data

The structure of Crystal Structure of Pseudomonas Aeruginosa Lectin Leca Complexed with 1-Methyl-3-Indolyl-B-D-Galactopyranoside at 1.45 A Resolution, PDB code: 4ljh was solved by R.U.Kadam, A.Stocker, J.L.Reymond, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 47.40 / 1.45
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 49.600, 68.200, 159.400, 90.00, 90.00, 90.00
R / Rfree (%) 19 / 21.1

Calcium Binding Sites:

The binding sites of Calcium atom in the Crystal Structure of Pseudomonas Aeruginosa Lectin Leca Complexed with 1-Methyl-3-Indolyl-B-D-Galactopyranoside at 1.45 A Resolution (pdb code 4ljh). 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 Pseudomonas Aeruginosa Lectin Leca Complexed with 1-Methyl-3-Indolyl-B-D-Galactopyranoside at 1.45 A Resolution, PDB code: 4ljh:
Jump to Calcium binding site number: 1; 2; 3; 4;

Calcium binding site 1 out of 4 in 4ljh

Go back to Calcium Binding Sites List in 4ljh
Calcium binding site 1 out of 4 in the Crystal Structure of Pseudomonas Aeruginosa Lectin Leca Complexed with 1-Methyl-3-Indolyl-B-D-Galactopyranoside at 1.45 A Resolution


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 Pseudomonas Aeruginosa Lectin Leca Complexed with 1-Methyl-3-Indolyl-B-D-Galactopyranoside at 1.45 A Resolution within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Ca201

b:13.9
occ:1.00
 O A:TYR36 2.4 14.3 1.0
O A:THR104 2.4 15.7 1.0
OD1 A:ASN108 2.4 14.3 1.0
OD1 A:ASN107 2.5 15.6 1.0
OD2 A:ASP100 2.5 13.9 1.0
O3 A:GAL203 2.5 14.8 1.0
O4 A:GAL203 2.5 14.6 1.0
C A:TYR36 3.4 14.7 1.0
C3 A:GAL203 3.4 13.7 1.0
C4 A:GAL203 3.4 15.3 1.0
CG A:ASN107 3.5 15.7 1.0
CG A:ASN108 3.5 14.5 1.0
CG A:ASP100 3.5 15.1 1.0
C A:THR104 3.5 14.7 1.0
OG1 A:THR104 3.6 17.2 1.0
OD1 A:ASP100 3.8 14.4 1.0
ND2 A:ASN107 3.9 16.7 1.0
CA A:TYR36 3.9 12.9 1.0
ND2 A:ASN108 3.9 13.2 1.0
CB A:THR104 3.9 15.6 1.0
C2 A:GAL203 4.0 14.4 1.0
CB A:TYR36 4.1 15.8 1.0
CA A:THR104 4.4 16.6 1.0
N A:TYR105 4.4 14.6 1.0
CA A:TYR105 4.4 17.2 1.0
N A:GLY37 4.5 14.5 1.0
N A:ASN108 4.6 14.8 1.0
C A:TYR105 4.7 16.7 1.0
O2 A:GAL203 4.7 16.3 1.0
C5 A:GAL203 4.8 15.0 1.0
C A:ASN107 4.8 15.8 1.0
CB A:ASN108 4.8 13.9 1.0
CA A:GLY37 4.8 15.8 1.0
N A:ASN107 4.8 16.5 1.0
CB A:ASN107 4.8 16.3 1.0
CB A:ASP100 4.8 13.4 1.0
CA A:ASN108 5.0 13.7 1.0

Calcium binding site 2 out of 4 in 4ljh

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Calcium binding site 2 out of 4 in the Crystal Structure of Pseudomonas Aeruginosa Lectin Leca Complexed with 1-Methyl-3-Indolyl-B-D-Galactopyranoside at 1.45 A Resolution


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 Pseudomonas Aeruginosa Lectin Leca Complexed with 1-Methyl-3-Indolyl-B-D-Galactopyranoside at 1.45 A Resolution within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Ca201

b:14.5
occ:1.00
 O B:TYR36 2.4 14.1 1.0
O B:THR104 2.4 16.9 1.0
OD1 B:ASN108 2.4 16.0 1.0
O3 B:GAL203 2.5 15.7 1.0
OD1 B:ASN107 2.5 15.1 1.0
OD2 B:ASP100 2.5 14.7 1.0
O4 B:GAL203 2.5 15.8 1.0
C B:TYR36 3.4 14.1 1.0
C3 B:GAL203 3.4 15.8 1.0
C B:THR104 3.4 17.6 1.0
C4 B:GAL203 3.4 16.7 1.0
CG B:ASN107 3.5 15.2 1.0
CG B:ASN108 3.5 14.3 1.0
CG B:ASP100 3.5 16.4 1.0
OG1 B:THR104 3.6 15.4 1.0
OD1 B:ASP100 3.9 16.4 1.0
ND2 B:ASN107 3.9 15.4 1.0
CB B:THR104 3.9 18.5 1.0
CA B:TYR36 3.9 13.5 1.0
ND2 B:ASN108 4.0 15.1 1.0
C2 B:GAL203 4.0 16.3 1.0
CB B:TYR36 4.1 16.0 1.0
CA B:THR104 4.3 18.3 1.0
N B:TYR105 4.3 16.5 1.0
CA B:TYR105 4.4 16.8 1.0
N B:GLY37 4.5 14.2 1.0
N B:ASN108 4.6 14.8 1.0
C B:TYR105 4.7 15.9 1.0
C5 B:GAL203 4.8 17.7 1.0
CB B:ASN108 4.8 12.4 1.0
C B:ASN107 4.8 14.9 1.0
CA B:GLY37 4.8 15.9 1.0
N B:ASN107 4.8 15.7 1.0
O2 B:GAL203 4.8 17.3 1.0
CB B:ASN107 4.8 13.6 1.0
CB B:ASP100 4.8 16.1 1.0
CA B:ASN108 4.9 13.8 1.0
O B:TYR105 4.9 14.7 1.0
O B:HOH302 5.0 9.0 1.0

Calcium binding site 3 out of 4 in 4ljh

Go back to Calcium Binding Sites List in 4ljh
Calcium binding site 3 out of 4 in the Crystal Structure of Pseudomonas Aeruginosa Lectin Leca Complexed with 1-Methyl-3-Indolyl-B-D-Galactopyranoside at 1.45 A Resolution


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 Pseudomonas Aeruginosa Lectin Leca Complexed with 1-Methyl-3-Indolyl-B-D-Galactopyranoside at 1.45 A Resolution within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Ca201

b:18.3
occ:1.00
 O C:TYR36 2.4 16.6 1.0
O C:THR104 2.4 17.5 1.0
OD1 C:ASN108 2.4 18.0 1.0
O3 C:GAL203 2.5 20.5 1.0
OD2 C:ASP100 2.5 17.4 1.0
OD1 C:ASN107 2.5 22.0 1.0
O4 C:GAL203 2.6 18.1 1.0
C C:TYR36 3.4 16.9 1.0
C3 C:GAL203 3.4 20.0 1.0
C4 C:GAL203 3.4 19.6 1.0
C C:THR104 3.5 19.4 1.0
CG C:ASN108 3.5 14.9 1.0
CG C:ASP100 3.5 16.2 1.0
CG C:ASN107 3.5 21.2 1.0
OG1 C:THR104 3.6 18.5 1.0
OD1 C:ASP100 3.8 16.9 1.0
CA C:TYR36 3.9 16.4 1.0
CB C:THR104 3.9 20.2 1.0
ND2 C:ASN108 3.9 17.1 1.0
ND2 C:ASN107 3.9 22.1 1.0
C2 C:GAL203 4.0 23.6 1.0
CB C:TYR36 4.1 17.7 1.0
CA C:THR104 4.4 18.6 1.0
N C:TYR105 4.4 17.3 1.0
CA C:TYR105 4.4 17.2 1.0
N C:GLY37 4.4 17.7 1.0
N C:ASN108 4.6 18.1 1.0
O C:HOH320 4.7 22.0 1.0
O2 C:GAL203 4.7 22.5 1.0
C C:TYR105 4.7 21.7 1.0
C C:ASN107 4.7 20.7 1.0
CA C:GLY37 4.8 20.5 1.0
CB C:ASN108 4.8 17.3 1.0
C5 C:GAL203 4.8 21.3 1.0
N C:ASN107 4.8 20.1 1.0
CB C:ASP100 4.8 17.6 1.0
CB C:ASN107 4.9 20.9 1.0
CA C:ASN108 4.9 19.2 1.0
O C:TYR105 5.0 20.5 1.0

Calcium binding site 4 out of 4 in 4ljh

Go back to Calcium Binding Sites List in 4ljh
Calcium binding site 4 out of 4 in the Crystal Structure of Pseudomonas Aeruginosa Lectin Leca Complexed with 1-Methyl-3-Indolyl-B-D-Galactopyranoside at 1.45 A Resolution


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 Pseudomonas Aeruginosa Lectin Leca Complexed with 1-Methyl-3-Indolyl-B-D-Galactopyranoside at 1.45 A Resolution within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Ca201

b:16.8
occ:1.00
 O D:TYR36 2.3 16.5 1.0
O D:THR104 2.4 18.8 1.0
OD1 D:ASN108 2.4 15.8 1.0
OD1 D:ASN107 2.5 19.3 1.0
OD2 D:ASP100 2.5 15.6 1.0
O3 D:GAL203 2.5 23.4 1.0
O4 D:GAL203 2.6 18.5 1.0
C D:TYR36 3.3 14.1 1.0
C3 D:GAL203 3.4 20.2 1.0
C4 D:GAL203 3.4 21.7 1.0
C D:THR104 3.5 15.2 1.0
CG D:ASN108 3.5 15.3 1.0
CG D:ASN107 3.5 17.1 1.0
CG D:ASP100 3.6 18.4 1.0
OG1 D:THR104 3.7 19.3 1.0
OD1 D:ASP100 3.9 16.8 1.0
CA D:TYR36 3.9 15.8 1.0
ND2 D:ASN108 4.0 14.9 1.0
ND2 D:ASN107 4.0 18.2 1.0
C2 D:GAL203 4.0 22.4 1.0
CB D:TYR36 4.1 16.6 1.0
CB D:THR104 4.1 19.5 1.0
CA D:TYR105 4.3 18.2 1.0
N D:TYR105 4.3 17.8 1.0
N D:GLY37 4.4 16.2 1.0
CA D:THR104 4.4 19.7 1.0
N D:ASN108 4.6 17.4 1.0
O D:HOH335 4.7 30.9 1.0
O2 D:GAL203 4.7 23.5 1.0
C D:TYR105 4.7 19.7 1.0
N D:ASN107 4.7 17.8 1.0
CA D:GLY37 4.7 17.0 1.0
C D:ASN107 4.8 17.6 1.0
CB D:ASN108 4.8 14.6 1.0
C5 D:GAL203 4.8 23.4 1.0
CB D:ASN107 4.8 17.0 1.0
O B:HOH355 4.9 34.2 1.0
CB D:ASP100 4.9 14.7 1.0
CA D:ASN108 5.0 16.5 1.0

Reference:

R.U.Kadam, D.Garg, J.Schwartz, R.Visini, M.Sattler, A.Stocker, T.Darbre, J.L.Reymond. Ch-Pi "T-Shape" Interaction with Histidine Explains Binding of Aromatic Galactosides to Pseudomonas Aeruginosa Lectin Leca Acs Chem.Biol. V. 8 1925 2013.
ISSN: ISSN 1554-8929
PubMed: 23869965
DOI: 10.1021/CB400303W
Page generated: Sun Jul 14 09:31:47 2024

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