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Calcium in PDB 4wre: Crystal Structure of Surfactant Protein-A Dedn Mutant (E171D/P175E/R197N/K203D) Complexed with Inositol

Protein crystallography data

The structure of Crystal Structure of Surfactant Protein-A Dedn Mutant (E171D/P175E/R197N/K203D) Complexed with Inositol, PDB code: 4wre was solved by M.J.Rynkiewicz, H.Wu, T.R.Cafarella, N.M.Nikolaidis, J.F.Head, B.A.Seaton, F.X.Mccormack, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 14.59 / 1.75
Space group H 3 2
Cell size a, b, c (Å), α, β, γ (°) 66.730, 66.730, 165.891, 90.00, 90.00, 120.00
R / Rfree (%) 18.8 / 22.2

Other elements in 4wre:

The structure of Crystal Structure of Surfactant Protein-A Dedn Mutant (E171D/P175E/R197N/K203D) Complexed with Inositol also contains other interesting chemical elements:

Chlorine (Cl) 1 atom

Calcium Binding Sites:

The binding sites of Calcium atom in the Crystal Structure of Surfactant Protein-A Dedn Mutant (E171D/P175E/R197N/K203D) Complexed with Inositol (pdb code 4wre). This binding sites where shown within 5.0 Angstroms radius around Calcium atom.
In total 2 binding sites of Calcium where determined in the Crystal Structure of Surfactant Protein-A Dedn Mutant (E171D/P175E/R197N/K203D) Complexed with Inositol, PDB code: 4wre:
Jump to Calcium binding site number: 1; 2;

Calcium binding site 1 out of 2 in 4wre

Go back to Calcium Binding Sites List in 4wre
Calcium binding site 1 out of 2 in the Crystal Structure of Surfactant Protein-A Dedn Mutant (E171D/P175E/R197N/K203D) Complexed with Inositol


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 Surfactant Protein-A Dedn Mutant (E171D/P175E/R197N/K203D) Complexed with Inositol within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Ca401

b:15.7
occ:1.00
OD1 A:ASP215 2.3 15.2 1.0
OD1 A:ASN197 2.4 16.0 1.0
OD1 A:ASN214 2.4 14.2 1.0
OE1 A:GLU202 2.4 16.1 1.0
O A:ASP215 2.5 14.3 1.0
O1 A:INS403 2.5 14.0 1.0
OE1 A:GLU195 2.5 16.5 1.0
O6 A:INS403 2.6 15.4 1.0
C1 A:INS403 3.3 14.5 1.0
CG A:ASP215 3.4 14.0 1.0
CG A:ASN197 3.4 21.1 1.0
CG A:ASN214 3.4 14.2 1.0
C6 A:INS403 3.4 15.3 1.0
CD A:GLU202 3.4 15.9 1.0
CD A:GLU195 3.5 18.8 1.0
C A:ASP215 3.5 16.0 1.0
N A:ASP215 3.8 12.2 1.0
OE2 A:GLU202 3.8 18.3 1.0
ND2 A:ASN214 3.8 13.0 1.0
OE2 A:GLU195 3.8 17.0 1.0
ND2 A:ASN197 4.0 22.1 1.0
CA A:ASP215 4.0 12.3 1.0
OD2 A:ASP215 4.1 14.8 1.0
N A:ASN197 4.1 18.1 1.0
CB A:ASP215 4.3 13.5 1.0
N A:GLY198 4.5 16.9 1.0
C A:ASN214 4.5 13.5 1.0
CB A:ASN197 4.6 21.5 1.0
N A:ARG216 4.7 13.7 1.0
CA A:ASN197 4.7 20.9 1.0
CG A:GLU195 4.7 16.2 1.0
CB A:ASN214 4.7 11.8 1.0
C2 A:INS403 4.7 18.7 1.0
CG A:GLU202 4.7 15.6 1.0
C A:ASN197 4.7 17.7 1.0
C5 A:INS403 4.8 22.1 1.0
CA A:ASN214 4.9 12.1 1.0
CA A:GLY198 5.0 17.0 1.0
CB A:GLU202 5.0 15.0 1.0

Calcium binding site 2 out of 2 in 4wre

Go back to Calcium Binding Sites List in 4wre
Calcium binding site 2 out of 2 in the Crystal Structure of Surfactant Protein-A Dedn Mutant (E171D/P175E/R197N/K203D) Complexed with Inositol


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 Surfactant Protein-A Dedn Mutant (E171D/P175E/R197N/K203D) Complexed with Inositol within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Ca402

b:27.1
occ:0.53
OD2 A:ASP215 2.6 14.8 1.0
O A:GLU202 2.7 19.8 1.0
OD2 A:ASP171 3.1 37.9 1.0
CZ A:PHE178 3.4 20.5 1.0
C A:GLY198 3.5 19.2 1.0
N A:GLN199 3.5 19.5 1.0
O A:HOH514 3.5 25.6 1.0
CG A:ASP215 3.5 14.0 1.0
O A:GLY198 3.6 17.6 1.0
CA A:GLN199 3.6 19.5 1.0
CB A:ASP215 3.7 13.5 1.0
C A:GLU202 3.8 18.1 1.0
CE1 A:PHE178 3.9 20.9 1.0
CG A:ASP171 4.0 33.9 1.0
N A:GLY198 4.1 16.9 1.0
CA A:GLY198 4.1 17.0 1.0
CB A:GLU202 4.2 15.0 1.0
CE2 A:PHE178 4.4 23.1 1.0
CA A:GLU202 4.4 14.5 1.0
CG A:GLN199 4.4 28.6 1.0
CB A:ASP171 4.5 26.1 1.0
NE2 A:GLN199 4.5 29.8 1.0
N A:GLU202 4.6 15.7 1.0
CB A:GLN199 4.6 22.7 1.0
C A:GLN199 4.6 20.9 1.0
CB A:PRO196 4.6 16.2 1.0
CD A:GLN199 4.6 33.1 1.0
N A:GLY200 4.6 22.5 1.0
OD1 A:ASP215 4.7 15.2 1.0
N A:ASP203 4.9 14.0 1.0
OD1 A:ASP171 4.9 34.8 1.0

Reference:

M.J.Rynkiewicz, H.Wu, T.R.Cafarella, N.M.Nikolaidis, J.F.Head, B.A.Seaton, F.X.Mccormack. Differential Ligand Binding Specificities of the Pulmonary Collectins Are Determined By the Conformational Freedom of A Surface Loop To Be Published.
Page generated: Sat Dec 12 05:11:19 2020

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