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Iron in PDB 4fm4: Wild Type Fe-Type Nitrile Hydratase From Comamonas Testosteroni NI1

Enzymatic activity of Wild Type Fe-Type Nitrile Hydratase From Comamonas Testosteroni NI1

All present enzymatic activity of Wild Type Fe-Type Nitrile Hydratase From Comamonas Testosteroni NI1:
4.2.1.84;

Protein crystallography data

The structure of Wild Type Fe-Type Nitrile Hydratase From Comamonas Testosteroni NI1, PDB code: 4fm4 was solved by M.L.Kuhn, S.Martinez, N.Gumataotao, U.Bornscheuer, D.Liu, R.C.Holz, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 36.16 / 2.38
Space group P 31
Cell size a, b, c (Å), α, β, γ (°) 111.401, 111.401, 475.310, 90.00, 90.00, 120.00
R / Rfree (%) 18.8 / 22.7

Iron Binding Sites:

The binding sites of Iron atom in the Wild Type Fe-Type Nitrile Hydratase From Comamonas Testosteroni NI1 (pdb code 4fm4). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 8 binding sites of Iron where determined in the Wild Type Fe-Type Nitrile Hydratase From Comamonas Testosteroni NI1, PDB code: 4fm4:
Jump to Iron binding site number: 1; 2; 3; 4; 5; 6; 7; 8;

Iron binding site 1 out of 8 in 4fm4

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Iron binding site 1 out of 8 in the Wild Type Fe-Type Nitrile Hydratase From Comamonas Testosteroni NI1


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of Wild Type Fe-Type Nitrile Hydratase From Comamonas Testosteroni NI1 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Fe302

b:65.2
occ:0.65
 N A:CSD104 2.2 55.2 0.8
SG A:CSD104 2.3 72.9 0.8
N A:SER103 2.3 60.1 0.9
SG A:CSD102 2.3 64.3 0.9
OD2 A:CSD102 2.7 61.2 0.9
SG A:CYS99 2.8 67.9 1.0
OD1 A:CSD104 2.8 70.4 0.8
C A:SER103 2.8 58.6 0.9
CA A:CSD104 3.0 46.4 0.8
CA A:SER103 3.0 63.0 0.9
CB A:CSD104 3.1 42.4 0.8
OD1 A:CSD102 3.3 60.8 0.9
OD2 A:CSD104 3.3 76.2 0.8
C A:CSD102 3.4 54.2 0.9
CB A:CSD102 3.4 39.6 0.9
OG A:SER103 3.7 73.9 0.9
CA A:CSD102 3.7 45.8 0.9
O A:SER103 3.8 59.8 0.9
CB A:CYS99 4.0 31.0 1.0
CB A:SER103 4.0 69.4 0.9
O4 A:PO4301 4.0 74.6 1.0
N A:CSD102 4.2 44.0 0.9
C A:CSD104 4.4 50.8 0.8
O A:CSD102 4.5 57.7 0.9
NE B:ARG52 4.8 52.3 1.0
O A:CSD104 4.9 48.5 0.8

Iron binding site 2 out of 8 in 4fm4

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Iron binding site 2 out of 8 in the Wild Type Fe-Type Nitrile Hydratase From Comamonas Testosteroni NI1


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of Wild Type Fe-Type Nitrile Hydratase From Comamonas Testosteroni NI1 within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Fe302

b:65.0
occ:0.59
 N C:CSD104 2.1 60.5 0.8
N C:SER103 2.2 67.2 0.8
OD1 C:CSD104 2.3 62.0 0.8
SG C:CSD102 2.3 64.6 0.8
SG C:CSD104 2.3 66.2 0.8
SG C:CYS99 2.6 67.7 1.0
C C:SER103 2.8 61.3 0.8
CA C:SER103 2.9 68.5 0.8
OD1 C:CSD102 3.0 55.3 0.8
CA C:CSD104 3.0 53.2 0.8
OD2 C:CSD102 3.0 66.9 0.8
C C:CSD102 3.2 59.1 0.8
CB C:CSD104 3.2 51.5 0.8
CB C:CSD102 3.3 50.2 0.8
OD2 C:CSD104 3.6 69.5 0.8
CA C:CSD102 3.6 45.8 0.8
OG C:SER103 3.8 72.5 0.8
CB C:CYS99 3.8 35.4 1.0
O4 C:PO4301 3.9 81.3 1.0
N C:CSD102 3.9 40.7 0.8
O C:SER103 3.9 55.9 0.8
CB C:SER103 4.0 73.4 0.8
O C:CSD102 4.3 63.9 0.8
C C:CSD104 4.3 53.7 0.8
O C:CSD104 4.7 53.6 0.8
NH2 D:ARG137 5.0 42.1 1.0
C C:LEU101 5.0 44.8 1.0

Iron binding site 3 out of 8 in 4fm4

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Iron binding site 3 out of 8 in the Wild Type Fe-Type Nitrile Hydratase From Comamonas Testosteroni NI1


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 3 of Wild Type Fe-Type Nitrile Hydratase From Comamonas Testosteroni NI1 within 5.0Å range:
probe atom residue distance (Å) B Occ
E:Fe302

b:70.1
occ:0.61
 N E:SER103 2.1 62.0 0.8
OD1 E:CSD104 2.2 66.1 0.8
N E:CSD104 2.2 57.0 0.8
SG E:CSD102 2.3 55.3 0.8
SG E:CSD104 2.4 66.2 0.8
C E:SER103 2.7 56.9 0.8
SG E:CYS99 2.7 62.9 1.0
CA E:SER103 2.9 65.2 0.8
OD2 E:CSD102 2.9 60.1 0.8
CA E:CSD104 3.0 49.9 0.8
OD1 E:CSD102 3.2 49.7 0.8
C E:CSD102 3.2 52.8 0.8
CB E:CSD104 3.3 42.9 0.8
CB E:CSD102 3.3 43.2 0.8
CA E:CSD102 3.6 41.3 0.8
O E:SER103 3.6 49.5 0.8
OD2 E:CSD104 3.6 67.8 0.8
CB E:CYS99 3.9 31.7 1.0
OG E:SER103 3.9 75.7 0.8
CB E:SER103 4.0 70.8 0.8
N E:CSD102 4.0 34.7 0.8
O E:CSD102 4.3 57.2 0.8
C E:CSD104 4.4 55.4 0.8
O4 E:PO4301 4.5 85.7 1.0
O3 E:PO4301 4.7 79.1 1.0
O E:CSD104 4.7 57.1 0.8

Iron binding site 4 out of 8 in 4fm4

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Iron binding site 4 out of 8 in the Wild Type Fe-Type Nitrile Hydratase From Comamonas Testosteroni NI1


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 4 of Wild Type Fe-Type Nitrile Hydratase From Comamonas Testosteroni NI1 within 5.0Å range:
probe atom residue distance (Å) B Occ
G:Fe302

b:61.0
occ:0.59
 N G:SER103 2.2 67.2 0.8
N G:CSD104 2.2 63.0 0.8
OD1 G:CSD104 2.2 64.2 0.8
SG G:CSD102 2.3 61.4 0.8
SG G:CSD104 2.4 64.4 0.8
SG G:CYS99 2.7 60.5 1.0
C G:SER103 2.7 63.5 0.8
OD2 G:CSD102 2.8 66.6 0.8
CA G:SER103 2.9 69.7 0.8
CA G:CSD104 3.1 57.7 0.8
OD1 G:CSD102 3.1 53.0 0.8
C G:CSD102 3.2 57.7 0.8
CB G:CSD102 3.3 51.6 0.8
CB G:CSD104 3.3 57.5 0.8
OD2 G:CSD104 3.5 64.6 0.8
CA G:CSD102 3.6 46.8 0.8
O G:SER103 3.7 60.5 0.8
CB G:CYS99 3.8 32.0 1.0
N G:CSD102 4.0 37.2 0.8
CB G:SER103 4.1 76.2 0.8
OG G:SER103 4.3 80.7 0.8
O G:CSD102 4.3 61.4 0.8
C G:CSD104 4.4 58.8 0.8
O4 G:PO4301 4.5 81.6 1.0
O G:CSD104 4.8 56.2 0.8
O3 G:PO4301 4.9 76.0 1.0

Iron binding site 5 out of 8 in 4fm4

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Iron binding site 5 out of 8 in the Wild Type Fe-Type Nitrile Hydratase From Comamonas Testosteroni NI1


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 5 of Wild Type Fe-Type Nitrile Hydratase From Comamonas Testosteroni NI1 within 5.0Å range:
probe atom residue distance (Å) B Occ
I:Fe302

b:74.0
occ:0.63
 N I:CSD104 2.2 64.0 0.8
SG I:CSD104 2.3 75.6 0.8
N I:SER103 2.3 68.6 0.9
SG I:CSD102 2.3 65.6 0.9
OD1 I:CSD104 2.4 73.8 0.8
SG I:CYS99 2.6 62.2 1.0
OD2 I:CSD102 2.7 69.2 0.9
C I:SER103 2.8 68.6 0.9
CA I:SER103 3.0 71.4 0.9
CA I:CSD104 3.0 57.4 0.8
CB I:CSD104 3.2 57.9 0.8
CB I:CSD102 3.2 53.9 0.9
C I:CSD102 3.3 63.1 0.9
OD1 I:CSD102 3.4 62.1 0.9
OD2 I:CSD104 3.4 77.5 0.8
CA I:CSD102 3.7 53.7 0.9
O I:HOH451 3.8 53.6 1.0
O I:SER103 3.8 71.1 0.9
CB I:CYS99 3.9 32.2 1.0
N I:CSD102 4.1 50.2 0.9
CB I:SER103 4.1 77.3 0.9
O4 I:PO4301 4.2 71.6 1.0
OG I:SER103 4.3 81.7 0.9
C I:CSD104 4.4 61.0 0.8
O I:CSD102 4.4 69.7 0.9
O I:HOH502 4.8 53.2 1.0
O I:CSD104 4.8 60.8 0.8
NE J:ARG52 4.9 53.9 1.0
NH2 J:ARG137 5.0 40.0 1.0

Iron binding site 6 out of 8 in 4fm4

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Iron binding site 6 out of 8 in the Wild Type Fe-Type Nitrile Hydratase From Comamonas Testosteroni NI1


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 6 of Wild Type Fe-Type Nitrile Hydratase From Comamonas Testosteroni NI1 within 5.0Å range:
probe atom residue distance (Å) B Occ
K:Fe302

b:59.5
occ:0.59
 N K:CSD104 2.0 64.0 0.8
SG K:CSD104 2.2 69.8 0.8
N K:SER103 2.2 65.8 0.8
SG K:CSD102 2.3 55.6 0.8
OD1 K:CSD104 2.6 72.0 0.8
SG K:CYS99 2.6 63.0 1.0
C K:SER103 2.8 63.0 0.8
CA K:CSD104 2.9 56.6 0.8
CA K:SER103 2.9 70.1 0.8
OD2 K:CSD102 2.9 60.9 0.8
CB K:CSD104 3.0 52.4 0.8
OD1 K:CSD102 3.1 47.3 0.8
C K:CSD102 3.3 55.1 0.8
CB K:CSD102 3.3 46.5 0.8
OD2 K:CSD104 3.4 71.5 0.8
OG K:SER103 3.5 77.9 0.8
CA K:CSD102 3.7 42.3 0.8
CB K:CYS99 3.8 29.4 1.0
CB K:SER103 3.8 77.7 0.8
O K:SER103 3.9 57.9 0.8
O4 K:PO4301 3.9 85.8 1.0
N K:CSD102 4.1 34.0 0.8
C K:CSD104 4.3 59.5 0.8
O K:CSD102 4.4 59.4 0.8
O K:CSD104 4.7 58.9 0.8

Iron binding site 7 out of 8 in 4fm4

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Iron binding site 7 out of 8 in the Wild Type Fe-Type Nitrile Hydratase From Comamonas Testosteroni NI1


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 7 of Wild Type Fe-Type Nitrile Hydratase From Comamonas Testosteroni NI1 within 5.0Å range:
probe atom residue distance (Å) B Occ
M:Fe302

b:66.8
occ:0.59
 N M:SER103 2.1 60.1 0.9
N M:CSD104 2.2 49.0 0.8
SG M:CSD102 2.2 60.2 0.8
OD1 M:CSD104 2.2 77.4 0.8
SG M:CSD104 2.3 73.5 0.8
SG M:CYS99 2.7 67.3 1.0
OD2 M:CSD102 2.8 63.0 0.8
C M:SER103 2.9 55.0 0.9
CA M:SER103 2.9 59.1 0.9
OD1 M:CSD102 3.1 49.4 0.8
C M:CSD102 3.1 55.7 0.8
CB M:CSD102 3.1 42.3 0.8
CA M:CSD104 3.2 46.3 0.8
CB M:CSD104 3.3 49.1 0.8
CA M:CSD102 3.5 44.5 0.8
OD2 M:CSD104 3.5 73.8 0.8
OG M:SER103 3.6 74.8 0.9
CB M:CYS99 3.8 32.9 1.0
CB M:SER103 3.9 67.2 0.9
N M:CSD102 3.9 41.8 0.8
O M:SER103 4.0 58.4 0.9
O M:CSD102 4.2 63.0 0.8
O4 M:PO4301 4.3 77.0 1.0
C M:CSD104 4.5 50.0 0.8
O M:HOH442 4.7 46.8 1.0
O M:CSD104 4.9 49.2 0.8
NE N:ARG52 5.0 51.9 1.0

Iron binding site 8 out of 8 in 4fm4

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Iron binding site 8 out of 8 in the Wild Type Fe-Type Nitrile Hydratase From Comamonas Testosteroni NI1


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 8 of Wild Type Fe-Type Nitrile Hydratase From Comamonas Testosteroni NI1 within 5.0Å range:
probe atom residue distance (Å) B Occ
O:Fe302

b:68.9
occ:0.62
 N O:CSD104 2.1 58.8 0.8
N O:SER103 2.2 66.6 0.9
SG O:CSD102 2.2 59.4 0.9
SG O:CSD104 2.3 74.6 0.8
OD1 O:CSD104 2.5 76.4 0.8
SG O:CYS99 2.6 74.0 1.0
C O:SER103 2.8 59.9 0.9
OD2 O:CSD102 2.9 61.6 0.9
CA O:SER103 3.0 66.9 0.9
OD1 O:CSD102 3.0 51.9 0.9
CA O:CSD104 3.1 53.9 0.8
CB O:CSD104 3.2 52.0 0.8
C O:CSD102 3.2 61.5 0.9
CB O:CSD102 3.2 49.5 0.9
OD2 O:CSD104 3.5 78.2 0.8
CA O:CSD102 3.5 51.5 0.9
CB O:CYS99 3.8 30.3 1.0
O O:SER103 3.9 57.9 0.9
N O:CSD102 4.0 48.0 0.9
CB O:SER103 4.1 74.1 0.9
O3 O:PO4301 4.3 71.4 1.0
O O:CSD102 4.3 70.2 0.9
OG O:SER103 4.4 79.1 0.9
C O:CSD104 4.4 54.8 0.8
O O:CSD104 4.8 55.1 0.8
NH2 P:ARG137 4.9 41.8 1.0
NE P:ARG52 5.0 51.3 1.0

Reference:

M.L.Kuhn, S.Martinez, N.Gumataotao, U.Bornscheuer, D.Liu, R.C.Holz. The Fe-Type Nitrile Hydratase From Comamonas Testosteroni NI1 Does Not Require An Activator Accessory Protein For Expression in Escherichia Coli. Biochem.Biophys.Res.Commun. V. 424 365 2012.
ISSN: ISSN 0006-291X
PubMed: 22713452
DOI: 10.1016/J.BBRC.2012.06.036
Page generated: Mon Aug 5 02:25:06 2024

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