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Iron in PDB 5jrd: E. Coli Hydrogenase-1 Variant P508A

Enzymatic activity of E. Coli Hydrogenase-1 Variant P508A

All present enzymatic activity of E. Coli Hydrogenase-1 Variant P508A:
1.12.99.6;

Protein crystallography data

The structure of E. Coli Hydrogenase-1 Variant P508A, PDB code: 5jrd was solved by S.B.Carr, S.E.V.Phillips, F.A.Armstrong, R.M.Evans, E.J.Brooke, S.T.A.Islam, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 92.69 / 1.20
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 94.691, 98.589, 185.373, 90.00, 90.00, 90.00
R / Rfree (%) 12.1 / 14.1

Other elements in 5jrd:

The structure of E. Coli Hydrogenase-1 Variant P508A also contains other interesting chemical elements:

Nickel (Ni) 2 atoms
Magnesium (Mg) 2 atoms
Chlorine (Cl) 4 atoms

Iron Binding Sites:

Pages:

>>> Page 1 <<< Page 2, Binding sites: 11 - 20; Page 3, Binding sites: 21 - 26;

Binding sites:

The binding sites of Iron atom in the E. Coli Hydrogenase-1 Variant P508A (pdb code 5jrd). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 26 binding sites of Iron where determined in the E. Coli Hydrogenase-1 Variant P508A, PDB code: 5jrd:
Jump to Iron binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Iron binding site 1 out of 26 in 5jrd

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Iron binding site 1 out of 26 in the E. Coli Hydrogenase-1 Variant P508A


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of E. Coli Hydrogenase-1 Variant P508A within 5.0Å range:
probe atom residue distance (Å) B Occ
S:Fe401

b:10.9
occ:1.00
FE1 S:SF4401 0.0 10.9 1.0
SG S:CYS215 2.3 11.3 1.0
S2 S:SF4401 2.3 11.4 1.0
S3 S:SF4401 2.3 10.7 1.0
S4 S:SF4401 2.4 11.1 1.0
FE3 S:SF4401 2.7 11.2 1.0
FE4 S:SF4401 2.8 10.8 1.0
FE2 S:SF4401 2.8 10.6 1.0
CB S:CYS215 3.4 11.6 1.0
N S:LEU216 3.9 10.9 1.0
S1 S:SF4401 3.9 10.8 1.0
CA S:CYS215 4.0 11.3 1.0
N S:TYR217 4.2 11.1 1.0
CB S:PHE196 4.4 12.9 1.0
C S:CYS215 4.4 10.9 1.0
CD1 S:PHE196 4.5 13.8 1.0
ND1 S:HIS187 4.6 11.8 1.0
CB S:TYR217 4.6 12.8 1.0
CB S:ARG192 4.8 11.1 1.0
O S:ARG192 4.8 11.6 1.0
CG S:PHE196 4.8 12.9 1.0
CA S:LEU216 4.8 10.2 1.0
C S:LEU216 4.9 10.4 1.0
CE1 S:HIS187 4.9 11.4 1.0
CA S:TYR217 4.9 11.3 1.0
SG S:CYS190 4.9 10.9 1.0
SG S:CYS221 4.9 10.4 1.0

Iron binding site 2 out of 26 in 5jrd

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Iron binding site 2 out of 26 in the E. Coli Hydrogenase-1 Variant P508A


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of E. Coli Hydrogenase-1 Variant P508A within 5.0Å range:
probe atom residue distance (Å) B Occ
S:Fe401

b:10.6
occ:1.00
FE2 S:SF4401 0.0 10.6 1.0
S4 S:SF4401 2.3 11.1 1.0
S1 S:SF4401 2.3 10.8 1.0
SG S:CYS221 2.3 10.4 1.0
S3 S:SF4401 2.4 10.7 1.0
FE3 S:SF4401 2.8 11.2 1.0
FE4 S:SF4401 2.8 10.8 1.0
FE1 S:SF4401 2.8 10.9 1.0
CB S:CYS221 3.3 11.0 1.0
S2 S:SF4401 4.0 11.4 1.0
CD1 S:ILE243 4.0 11.3 1.0
CG1 S:ILE243 4.5 10.2 1.0
CD S:PRO224 4.6 11.6 1.0
N S:GLY223 4.6 10.3 1.0
CA S:GLY223 4.6 10.8 1.0
CA S:CYS221 4.7 10.5 1.0
ND1 S:HIS187 4.7 11.8 1.0
SG S:CYS215 4.7 11.3 1.0
N S:TYR217 4.8 11.1 1.0
SG S:CYS190 4.8 10.9 1.0
N S:LEU216 4.9 10.9 1.0
C S:CYS221 4.9 11.0 1.0
CB S:LEU216 5.0 10.5 1.0

Iron binding site 3 out of 26 in 5jrd

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Iron binding site 3 out of 26 in the E. Coli Hydrogenase-1 Variant P508A


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 3 of E. Coli Hydrogenase-1 Variant P508A within 5.0Å range:
probe atom residue distance (Å) B Occ
S:Fe401

b:11.2
occ:1.00
FE3 S:SF4401 0.0 11.2 1.0
ND1 S:HIS187 2.1 11.8 1.0
S1 S:SF4401 2.3 10.8 1.0
S4 S:SF4401 2.3 11.1 1.0
S2 S:SF4401 2.3 11.4 1.0
FE4 S:SF4401 2.7 10.8 1.0
FE1 S:SF4401 2.7 10.9 1.0
FE2 S:SF4401 2.8 10.6 1.0
CE1 S:HIS187 3.0 11.4 1.0
CG S:HIS187 3.2 11.9 1.0
CB S:HIS187 3.7 11.4 1.0
S3 S:SF4401 3.9 10.7 1.0
CA S:HIS187 4.1 11.0 1.0
NE2 S:HIS187 4.2 12.5 1.0
CD2 S:HIS187 4.3 12.9 1.0
CD S:PRO224 4.4 11.6 1.0
CG S:PRO224 4.4 12.6 1.0
CB S:CYS190 4.6 10.4 1.0
SG S:CYS215 4.7 11.3 1.0
SG S:CYS190 4.7 10.9 1.0
O S:HIS187 4.8 13.9 1.0
CD1 S:PHE196 4.8 13.8 1.0
SG S:CYS221 4.8 10.4 1.0
N S:PRO224 4.9 11.2 1.0
CD S:ARG193 4.9 18.1 1.0
C S:HIS187 5.0 11.8 1.0

Iron binding site 4 out of 26 in 5jrd

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Iron binding site 4 out of 26 in the E. Coli Hydrogenase-1 Variant P508A


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 4 of E. Coli Hydrogenase-1 Variant P508A within 5.0Å range:
probe atom residue distance (Å) B Occ
S:Fe401

b:10.8
occ:1.00
FE4 S:SF4401 0.0 10.8 1.0
SG S:CYS190 2.3 10.9 1.0
S2 S:SF4401 2.3 11.4 1.0
S3 S:SF4401 2.3 10.7 1.0
S1 S:SF4401 2.3 10.8 1.0
FE3 S:SF4401 2.7 11.2 1.0
FE1 S:SF4401 2.8 10.9 1.0
FE2 S:SF4401 2.8 10.6 1.0
CB S:CYS190 3.2 10.4 1.0
S4 S:SF4401 3.9 11.1 1.0
CB S:ARG192 4.2 11.1 1.0
CD1 S:ILE243 4.3 11.3 1.0
CG2 S:ILE243 4.4 10.7 1.0
ND1 S:HIS187 4.6 11.8 1.0
CA S:CYS190 4.6 9.8 1.0
C S:ARG192 4.7 11.1 1.0
N S:ARG192 4.8 9.9 1.0
CA S:ARG192 4.8 10.7 1.0
N S:ARG193 4.8 11.1 1.0
SG S:CYS221 4.8 10.4 1.0
CG1 S:ILE243 4.9 10.2 1.0
SG S:CYS215 5.0 11.3 1.0

Iron binding site 5 out of 26 in 5jrd

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Iron binding site 5 out of 26 in the E. Coli Hydrogenase-1 Variant P508A


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 5 of E. Coli Hydrogenase-1 Variant P508A within 5.0Å range:
probe atom residue distance (Å) B Occ
S:Fe402

b:10.7
occ:1.00
FE1 S:F3S402 0.0 10.7 1.0
S1 S:F3S402 2.2 11.3 1.0
S2 S:F3S402 2.3 11.1 1.0
SG S:CYS249 2.3 10.8 1.0
S3 S:F3S402 2.4 10.9 1.0
FE4 S:F3S402 2.7 10.6 1.0
FE3 S:F3S402 2.7 10.2 1.0
CB S:CYS249 3.3 10.2 1.0
CA S:CYS249 3.7 10.0 1.0
S4 S:F3S402 3.9 10.4 1.0
N S:LEU250 4.1 9.8 1.0
N S:GLY251 4.2 10.2 1.0
C S:CYS249 4.3 9.6 1.0
N S:CYS252 4.4 9.7 1.0
CG2 S:THR226 4.6 10.4 1.0
CA S:GLY251 4.8 10.3 1.0
CG1 S:ILE186 4.8 15.3 1.0
SG S:CYS252 4.8 10.9 1.0
SG S:CYS230 4.9 10.3 1.0
CG S:PRO242 4.9 9.8 1.0
N S:CYS249 5.0 9.5 1.0

Iron binding site 6 out of 26 in 5jrd

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Iron binding site 6 out of 26 in the E. Coli Hydrogenase-1 Variant P508A


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 6 of E. Coli Hydrogenase-1 Variant P508A within 5.0Å range:
probe atom residue distance (Å) B Occ
S:Fe402

b:10.2
occ:1.00
FE3 S:F3S402 0.0 10.2 1.0
S1 S:F3S402 2.2 11.3 1.0
S4 S:F3S402 2.3 10.4 1.0
S3 S:F3S402 2.3 10.9 1.0
SG S:CYS230 2.3 10.3 1.0
FE4 S:F3S402 2.7 10.6 1.0
FE1 S:F3S402 2.7 10.7 1.0
CB S:CYS230 3.3 9.7 1.0
S2 S:F3S402 4.0 11.1 1.0
ND2 S:ASN228 4.0 10.1 1.0
O S:HOH583 4.4 11.1 1.0
CD1 S:ILE186 4.4 15.9 1.0
NE1 S:TRP235 4.4 9.3 1.0
CD S:PRO242 4.6 9.5 1.0
CG S:PRO242 4.6 9.8 1.0
CG S:ASN228 4.7 9.7 1.0
CA S:CYS230 4.7 9.5 1.0
CB S:ASN228 4.8 10.2 1.0
SG S:CYS252 4.8 10.9 1.0
SG S:CYS249 4.8 10.8 1.0
CG1 S:ILE186 4.9 15.3 1.0

Iron binding site 7 out of 26 in 5jrd

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Iron binding site 7 out of 26 in the E. Coli Hydrogenase-1 Variant P508A


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 7 of E. Coli Hydrogenase-1 Variant P508A within 5.0Å range:
probe atom residue distance (Å) B Occ
S:Fe402

b:10.6
occ:1.00
FE4 S:F3S402 0.0 10.6 1.0
S4 S:F3S402 2.2 10.4 1.0
S2 S:F3S402 2.3 11.1 1.0
SG S:CYS252 2.3 10.9 1.0
S3 S:F3S402 2.3 10.9 1.0
FE3 S:F3S402 2.7 10.2 1.0
FE1 S:F3S402 2.7 10.7 1.0
CB S:CYS252 3.4 10.1 1.0
O L:HOH965 3.8 12.4 1.0
N S:CYS252 3.8 9.7 1.0
S1 S:F3S402 3.9 11.3 1.0
O S:HOH583 4.1 11.1 1.0
CA S:CYS252 4.1 10.3 1.0
N S:ALA253 4.5 10.2 1.0
C S:CYS252 4.6 9.8 1.0
O L:HOH1007 4.6 12.1 1.0
ND2 S:ASN228 4.7 10.1 1.0
SG S:CYS230 4.7 10.3 1.0
SG S:CYS249 4.8 10.8 1.0
C S:GLY251 5.0 9.7 1.0

Iron binding site 8 out of 26 in 5jrd

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Iron binding site 8 out of 26 in the E. Coli Hydrogenase-1 Variant P508A


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 8 of E. Coli Hydrogenase-1 Variant P508A within 5.0Å range:
probe atom residue distance (Å) B Occ
S:Fe403

b:12.9
occ:1.00
FE1 S:SF3403 0.0 12.9 1.0
S1 S:SF3403 2.3 13.3 1.0
SG S:CYS115 2.3 12.0 1.0
S2 S:SF3403 2.3 13.8 1.0
S3 S:SF3403 2.3 13.2 1.0
FE4 S:SF3403 2.6 14.0 1.0
FE3 S:SF3403 2.8 11.3 1.0
O S:HOH671 3.2 20.9 1.0
CB S:CYS115 3.4 11.9 1.0
FE7 S:SF3403 3.5 15.3 0.5
O S:HOH525 3.9 14.3 1.0
O L:HOH717 3.9 14.6 0.5
FE7 S:SF3403 3.9 13.6 0.5
N S:CYS115 4.1 10.0 1.0
SG S:CYS19 4.2 12.4 1.0
CA S:CYS115 4.3 10.5 1.0
O S:HOH567 4.3 10.9 1.0
SG S:CYS120 4.5 11.9 1.0
CB S:CYS120 4.5 10.3 1.0
N S:CYS17 4.7 11.5 1.0
SG S:CYS20 4.7 11.4 1.0
SG S:CYS149 4.8 10.8 1.0
SG S:CYS17 4.8 13.4 1.0
CB S:GLU16 4.8 14.6 0.5
CA S:GLU16 4.9 11.9 0.5
CA S:GLU16 5.0 11.5 0.5

Iron binding site 9 out of 26 in 5jrd

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Iron binding site 9 out of 26 in the E. Coli Hydrogenase-1 Variant P508A


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 9 of E. Coli Hydrogenase-1 Variant P508A within 5.0Å range:
probe atom residue distance (Å) B Occ
S:Fe403

b:11.3
occ:1.00
FE3 S:SF3403 0.0 11.3 1.0
S1 S:SF3403 2.3 13.3 1.0
SG S:CYS149 2.3 10.8 1.0
S3 S:SF3403 2.3 13.2 1.0
SG S:CYS120 2.4 11.9 1.0
FE1 S:SF3403 2.8 12.9 1.0
CB S:CYS149 3.3 10.2 1.0
CB S:CYS120 3.5 10.3 1.0
O L:HOH717 3.7 14.6 0.5
FE4 S:SF3403 3.7 14.0 1.0
CA S:CYS149 4.0 9.4 1.0
SG S:CYS115 4.0 12.0 1.0
CG L:ARG74 4.4 10.0 1.0
SG S:CYS19 4.5 12.4 1.0
N S:CYS115 4.5 10.0 1.0
CB S:THR114 4.7 11.4 1.0
S2 S:SF3403 4.8 13.8 1.0
C S:CYS149 4.9 8.9 1.0
CA S:CYS120 4.9 9.9 1.0
N S:VAL121 5.0 10.1 1.0
O S:GLY148 5.0 10.0 1.0

Iron binding site 10 out of 26 in 5jrd

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Iron binding site 10 out of 26 in the E. Coli Hydrogenase-1 Variant P508A


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 10 of E. Coli Hydrogenase-1 Variant P508A within 5.0Å range:
probe atom residue distance (Å) B Occ
S:Fe403

b:14.0
occ:1.00
FE4 S:SF3403 0.0 14.0 1.0
O L:HOH717 1.7 14.6 0.5
SG S:CYS17 2.3 13.4 1.0
S2 S:SF3403 2.3 13.8 1.0
S3 S:SF3403 2.4 13.2 1.0
SG S:CYS19 2.4 12.4 1.0
FE1 S:SF3403 2.6 12.9 1.0
FE7 S:SF3403 2.9 15.3 0.5
FE7 S:SF3403 3.2 13.6 0.5
CB S:CYS19 3.4 11.8 1.0
CB S:CYS17 3.5 13.3 1.0
FE3 S:SF3403 3.7 11.3 1.0
N S:CYS19 3.8 10.2 1.0
N S:CYS17 3.8 11.5 1.0
O S:HOH671 3.8 20.9 1.0
S1 S:SF3403 3.8 13.3 1.0
CA S:CYS17 4.0 11.6 1.0
CA S:CYS19 4.2 10.2 1.0
N S:THR18 4.2 12.1 1.0
NE2 L:HIS229 4.2 12.7 1.0
C S:CYS17 4.3 11.9 1.0
SG S:CYS149 4.5 10.8 1.0
O S:HOH567 4.7 10.9 1.0
SG S:CYS115 4.7 12.0 1.0
N S:CYS20 4.7 10.3 1.0
CD2 L:HIS229 4.9 11.0 1.0
C S:THR18 4.9 10.7 1.0
C S:CYS19 4.9 10.4 1.0
C S:GLU16 5.0 11.6 1.0

Reference:

E.J.Brooke, R.M.Evans, S.T.Islam, G.M.Roberts, S.A.Wehlin, S.B.Carr, S.E.Phillips, F.A.Armstrong. Importance of the Active Site "Canopy" Residues in An O2-Tolerant [Nife]-Hydrogenase. Biochemistry V. 56 132 2017.
ISSN: ISSN 1520-4995
PubMed: 28001048
DOI: 10.1021/ACS.BIOCHEM.6B00868
Page generated: Tue Aug 5 22:14:24 2025

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