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Iron in PDB 3sel: Ppca M58N Mutant

Protein crystallography data

The structure of Ppca M58N Mutant, PDB code: 3sel was solved by P.R.Pokkuluri, M.Schiffer, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 30.00 / 2.10
Space group P 43 2 2
Cell size a, b, c (Å), α, β, γ (°) 32.420, 32.420, 177.450, 90.00, 90.00, 90.00
R / Rfree (%) 17.6 / 22.3

Iron Binding Sites:

The binding sites of Iron atom in the Ppca M58N Mutant (pdb code 3sel). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 3 binding sites of Iron where determined in the Ppca M58N Mutant, PDB code: 3sel:
Jump to Iron binding site number: 1; 2; 3;

Iron binding site 1 out of 3 in 3sel

Go back to Iron Binding Sites List in 3sel
Iron binding site 1 out of 3 in the Ppca M58N Mutant


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of Ppca M58N Mutant within 5.0Å range:
probe atom residue distance (Å) B Occ
X:Fe72

b:10.4
occ:1.00
FE X:HEM72 0.0 10.4 1.0
NC X:HEM72 2.0 10.0 1.0
NA X:HEM72 2.0 12.3 1.0
ND X:HEM72 2.0 12.6 1.0
NE2 X:HIS31 2.0 9.7 1.0
NB X:HEM72 2.0 10.2 1.0
NE2 X:HIS17 2.0 11.2 1.0
CD2 X:HIS17 2.9 10.9 1.0
C4C X:HEM72 3.0 11.7 1.0
CE1 X:HIS31 3.0 13.8 1.0
C4A X:HEM72 3.0 13.0 1.0
C1D X:HEM72 3.0 9.5 1.0
C1C X:HEM72 3.0 10.8 1.0
C1B X:HEM72 3.0 12.6 1.0
C1A X:HEM72 3.0 14.7 1.0
CD2 X:HIS31 3.1 12.1 1.0
C4D X:HEM72 3.1 11.2 1.0
C4B X:HEM72 3.1 11.5 1.0
CE1 X:HIS17 3.1 14.4 1.0
CHD X:HEM72 3.3 9.7 1.0
CHB X:HEM72 3.4 10.8 1.0
CHA X:HEM72 3.4 11.3 1.0
CHC X:HEM72 3.4 10.4 1.0
CG X:HIS17 4.1 11.8 1.0
ND1 X:HIS31 4.1 12.2 1.0
ND1 X:HIS17 4.1 13.2 1.0
CG X:HIS31 4.2 13.8 1.0
C3C X:HEM72 4.2 9.6 1.0
C2C X:HEM72 4.2 10.2 1.0
C3A X:HEM72 4.2 16.9 1.0
C2D X:HEM72 4.2 11.8 1.0
C2A X:HEM72 4.2 20.4 1.0
C3D X:HEM72 4.3 12.2 1.0
C2B X:HEM72 4.3 11.6 1.0
C3B X:HEM72 4.3 10.3 1.0
O1A X:HEM72 4.7 35.0 0.5

Iron binding site 2 out of 3 in 3sel

Go back to Iron Binding Sites List in 3sel
Iron binding site 2 out of 3 in the Ppca M58N Mutant


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of Ppca M58N Mutant within 5.0Å range:
probe atom residue distance (Å) B Occ
X:Fe73

b:11.9
occ:1.00
FE X:HEM73 0.0 11.9 1.0
NE2 X:HIS55 2.0 13.6 1.0
NB X:HEM73 2.0 12.0 1.0
NE2 X:HIS20 2.0 11.1 1.0
ND X:HEM73 2.0 13.4 1.0
NA X:HEM73 2.1 13.5 1.0
NC X:HEM73 2.1 11.2 1.0
CE1 X:HIS55 2.9 11.8 1.0
CD2 X:HIS20 3.0 12.4 1.0
C1A X:HEM73 3.0 16.0 1.0
C4D X:HEM73 3.0 17.3 1.0
CD2 X:HIS55 3.0 12.6 1.0
C4B X:HEM73 3.0 12.2 1.0
CE1 X:HIS20 3.0 12.5 1.0
C1B X:HEM73 3.1 13.2 1.0
C1D X:HEM73 3.1 15.7 1.0
C1C X:HEM73 3.1 10.9 1.0
C4A X:HEM73 3.1 14.1 1.0
C4C X:HEM73 3.1 11.3 1.0
CHA X:HEM73 3.4 16.3 1.0
CHC X:HEM73 3.4 12.6 1.0
CHD X:HEM73 3.4 13.9 1.0
CHB X:HEM73 3.5 13.7 1.0
ND1 X:HIS55 4.0 12.9 1.0
ND1 X:HIS20 4.1 9.2 1.0
CG X:HIS20 4.1 11.1 1.0
CG X:HIS55 4.1 15.9 1.0
C2A X:HEM73 4.2 17.1 1.0
C3B X:HEM73 4.3 11.2 1.0
C2B X:HEM73 4.3 12.7 1.0
C3D X:HEM73 4.3 20.4 1.0
C3A X:HEM73 4.3 15.5 1.0
C2D X:HEM73 4.3 18.7 1.0
C3C X:HEM73 4.3 13.5 1.0
C2C X:HEM73 4.3 11.6 1.0

Iron binding site 3 out of 3 in 3sel

Go back to Iron Binding Sites List in 3sel
Iron binding site 3 out of 3 in the Ppca M58N Mutant


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 3 of Ppca M58N Mutant within 5.0Å range:
probe atom residue distance (Å) B Occ
X:Fe74

b:10.2
occ:1.00
FE X:HEM74 0.0 10.2 1.0
NE2 X:HIS47 1.9 9.7 1.0
NC X:HEM74 2.0 11.9 1.0
NB X:HEM74 2.0 10.7 1.0
ND X:HEM74 2.0 11.5 1.0
NE2 X:HIS69 2.1 10.6 1.0
NA X:HEM74 2.1 14.1 1.0
CE1 X:HIS47 2.9 13.5 1.0
CD2 X:HIS47 3.0 13.2 1.0
C1C X:HEM74 3.0 11.9 1.0
CE1 X:HIS69 3.0 10.3 1.0
C4C X:HEM74 3.0 12.4 1.0
C4B X:HEM74 3.0 11.7 1.0
C1B X:HEM74 3.0 9.3 1.0
C1D X:HEM74 3.0 12.5 1.0
C4D X:HEM74 3.1 15.5 1.0
C4A X:HEM74 3.1 13.0 1.0
CD2 X:HIS69 3.1 12.4 1.0
C1A X:HEM74 3.1 14.4 1.0
CHC X:HEM74 3.4 12.5 1.0
CHD X:HEM74 3.4 11.5 1.0
CHB X:HEM74 3.4 8.6 1.0
CHA X:HEM74 3.5 15.4 1.0
ND1 X:HIS47 4.0 11.5 1.0
CG X:HIS47 4.1 14.4 1.0
ND1 X:HIS69 4.1 10.2 1.0
CG X:HIS69 4.2 12.0 1.0
C2C X:HEM74 4.2 10.7 1.0
C3C X:HEM74 4.2 12.5 1.0
C2B X:HEM74 4.2 12.1 1.0
C3B X:HEM74 4.2 12.1 1.0
C2D X:HEM74 4.3 11.9 1.0
C3D X:HEM74 4.3 15.4 1.0
C3A X:HEM74 4.3 14.3 1.0
C2A X:HEM74 4.3 13.6 1.0
ND2 X:ASN10 4.5 8.3 1.0

Reference:

P.R.Pokkuluri, X.Yang, Y.Y.Londer, M.Schiffer. Pitfalls in the Interpretation of Structural Changes in Mutant Proteins From Crystal Structures. J.Struct.Funct.Genom. V. 13 227 2012.
ISSN: ISSN 1345-711X
PubMed: 23099666
DOI: 10.1007/S10969-012-9147-1
Page generated: Sun Dec 13 15:21:09 2020

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