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Iron in PDB 4ket: Crystal Structure of Ssopox W263I

Enzymatic activity of Crystal Structure of Ssopox W263I

All present enzymatic activity of Crystal Structure of Ssopox W263I:
3.1.8.1;

Protein crystallography data

The structure of Crystal Structure of Ssopox W263I, PDB code: 4ket was solved by G.Gotthard, J.Hiblot, E.Chabriere, M.Elias, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 44.66 / 2.00
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 87.400, 103.900, 150.500, 90.00, 90.00, 90.00
R / Rfree (%) 14.5 / 19

Other elements in 4ket:

The structure of Crystal Structure of Ssopox W263I also contains other interesting chemical elements:

Cobalt (Co) 4 atoms

Iron Binding Sites:

The binding sites of Iron atom in the Crystal Structure of Ssopox W263I (pdb code 4ket). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 4 binding sites of Iron where determined in the Crystal Structure of Ssopox W263I, PDB code: 4ket:
Jump to Iron binding site number: 1; 2; 3; 4;

Iron binding site 1 out of 4 in 4ket

Go back to Iron Binding Sites List in 4ket
Iron binding site 1 out of 4 in the Crystal Structure of Ssopox W263I


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of Crystal Structure of Ssopox W263I within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Fe401

b:12.6
occ:1.00
O A:HOH699 1.7 25.4 1.0
OD1 A:ASP256 1.9 13.7 1.0
NE2 A:HIS24 2.0 11.4 1.0
NE2 A:HIS22 2.0 16.1 1.0
OQ1 A:KCX137 2.0 12.8 1.0
CG A:ASP256 2.9 14.7 1.0
CD2 A:HIS24 2.9 12.3 1.0
CE1 A:HIS22 2.9 16.3 1.0
CE1 A:HIS24 3.0 11.8 1.0
CD2 A:HIS22 3.0 15.8 1.0
CX A:KCX137 3.0 13.2 1.0
O1 A:EDO403 3.1 58.8 1.0
OQ2 A:KCX137 3.3 15.1 1.0
OD2 A:ASP256 3.3 19.1 1.0
CO A:CO402 3.4 17.0 1.0
O2 A:EDO403 3.9 39.1 1.0
NZ A:KCX137 4.1 15.0 1.0
ND1 A:HIS22 4.1 15.8 1.0
ND1 A:HIS24 4.1 11.5 1.0
CG A:HIS24 4.1 12.0 1.0
CG A:HIS22 4.1 15.2 1.0
CB A:ASP256 4.2 16.4 1.0
CE1 A:HIS199 4.3 15.2 1.0
CG A:PRO67 4.5 15.7 1.0
C1 A:EDO403 4.5 49.6 1.0
NE2 A:HIS199 4.5 16.1 1.0
O A:HOH706 4.6 52.3 1.0
CA A:ASP256 4.7 14.7 1.0
C2 A:EDO403 4.9 52.0 1.0

Iron binding site 2 out of 4 in 4ket

Go back to Iron Binding Sites List in 4ket
Iron binding site 2 out of 4 in the Crystal Structure of Ssopox W263I


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of Crystal Structure of Ssopox W263I within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Fe402

b:12.6
occ:1.00
O B:HOH718 1.8 20.5 1.0
OD1 B:ASP256 1.9 13.7 1.0
NE2 B:HIS24 1.9 10.4 1.0
NE2 B:HIS22 2.0 16.6 1.0
OQ1 B:KCX137 2.0 11.8 1.0
CE1 B:HIS24 2.9 10.8 1.0
CX B:KCX137 2.9 11.8 1.0
CE1 B:HIS22 2.9 12.9 1.0
CG B:ASP256 3.0 15.0 1.0
CD2 B:HIS22 3.0 13.5 1.0
CD2 B:HIS24 3.0 9.5 1.0
O2 B:GOL404 3.1 64.5 1.0
OQ2 B:KCX137 3.2 11.9 1.0
OD2 B:ASP256 3.4 17.3 1.0
CO B:CO403 3.4 15.2 1.0
O3 B:GOL404 3.6 49.3 1.0
NZ B:KCX137 4.0 11.0 1.0
ND1 B:HIS24 4.1 11.1 1.0
ND1 B:HIS22 4.1 12.6 1.0
CG B:HIS24 4.1 11.6 1.0
CG B:HIS22 4.1 11.5 1.0
CB B:ASP256 4.3 15.8 1.0
CE1 B:HIS199 4.3 11.7 1.0
C2 B:GOL404 4.4 53.1 1.0
CG B:PRO67 4.4 16.5 1.0
NE2 B:HIS199 4.4 14.6 1.0
C3 B:GOL404 4.6 52.3 1.0
CA B:ASP256 4.8 15.0 1.0
O1 B:GOL404 4.9 54.7 1.0

Iron binding site 3 out of 4 in 4ket

Go back to Iron Binding Sites List in 4ket
Iron binding site 3 out of 4 in the Crystal Structure of Ssopox W263I


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 3 of Crystal Structure of Ssopox W263I within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Fe401

b:12.8
occ:1.00
O C:HOH688 1.9 21.5 1.0
OD1 C:ASP256 1.9 14.2 1.0
NE2 C:HIS24 2.0 14.5 1.0
NE2 C:HIS22 2.0 14.1 1.0
OQ2 C:KCX137 2.0 14.0 1.0
CG C:ASP256 2.9 17.1 1.0
CD2 C:HIS22 2.9 12.8 1.0
CD2 C:HIS24 3.0 13.8 1.0
CE1 C:HIS24 3.0 13.1 1.0
CE1 C:HIS22 3.0 15.2 1.0
CX C:KCX137 3.0 13.6 1.0
OQ1 C:KCX137 3.3 16.2 1.0
OD2 C:ASP256 3.3 17.6 1.0
CO C:CO402 3.4 16.3 1.0
O1 C:PG4404 3.7 52.9 1.0
NZ C:KCX137 4.1 16.4 1.0
ND1 C:HIS24 4.1 14.2 1.0
ND1 C:HIS22 4.1 14.3 1.0
CG C:HIS24 4.1 14.5 1.0
CG C:HIS22 4.1 13.5 1.0
O2 C:PG4404 4.3 60.9 1.0
CB C:ASP256 4.3 14.8 1.0
CE1 C:HIS199 4.3 11.6 1.0
CG C:PRO67 4.4 16.9 1.0
NE2 C:HIS199 4.5 13.8 1.0
CA C:ASP256 4.7 16.4 1.0
C1 C:PG4404 4.8 45.4 1.0
C2 C:PG4404 4.8 53.9 1.0

Iron binding site 4 out of 4 in 4ket

Go back to Iron Binding Sites List in 4ket
Iron binding site 4 out of 4 in the Crystal Structure of Ssopox W263I


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 4 of Crystal Structure of Ssopox W263I within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Fe401

b:14.7
occ:1.00
O D:HOH701 1.8 26.0 1.0
OD1 D:ASP256 1.9 14.7 1.0
NE2 D:HIS24 2.0 13.5 1.0
NE2 D:HIS22 2.0 14.9 1.0
OQ1 D:KCX137 2.0 13.8 1.0
CG D:ASP256 2.9 19.2 1.0
CE1 D:HIS24 2.9 12.5 1.0
CE1 D:HIS22 3.0 12.4 1.0
CD2 D:HIS22 3.0 14.4 1.0
CX D:KCX137 3.0 13.8 1.0
CD2 D:HIS24 3.0 12.8 1.0
OQ2 D:KCX137 3.3 17.1 1.0
OD2 D:ASP256 3.3 19.5 1.0
CO D:CO402 3.4 19.4 1.0
O1 D:PG4404 3.9 50.0 1.0
NZ D:KCX137 4.1 16.2 1.0
ND1 D:HIS24 4.1 12.7 1.0
ND1 D:HIS22 4.1 14.8 1.0
CG D:HIS22 4.1 15.2 1.0
CG D:HIS24 4.1 14.7 1.0
CB D:ASP256 4.3 17.6 1.0
CE1 D:HIS199 4.3 19.1 1.0
CG D:PRO67 4.4 18.1 1.0
NE2 D:HIS199 4.5 19.0 1.0
C2 D:PG4404 4.6 58.8 1.0
C1 D:PG4404 4.7 56.1 1.0
CA D:ASP256 4.8 18.2 1.0

Reference:

J.Hiblot, G.Gotthard, M.Elias, E.Chabriere. Differential Active Site Loop Conformations Mediate Promiscuous Activities in the Lactonase Ssopox. Plos One V. 8 75272 2013.
ISSN: ESSN 1932-6203
PubMed: 24086491
DOI: 10.1371/JOURNAL.PONE.0075272
Page generated: Sun Dec 13 15:39:35 2020

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