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Iron in PDB 4zgj: Double Mutant H80A/H81A of Fe-Type Nitrile Hydratase From Comamonas Testosteroni NI1

Enzymatic activity of Double Mutant H80A/H81A of Fe-Type Nitrile Hydratase From Comamonas Testosteroni NI1

All present enzymatic activity of Double Mutant H80A/H81A of Fe-Type Nitrile Hydratase From Comamonas Testosteroni NI1:
4.2.1.84;

Protein crystallography data

The structure of Double Mutant H80A/H81A of Fe-Type Nitrile Hydratase From Comamonas Testosteroni NI1, PDB code: 4zgj was solved by R.Wu, S.Martinez, R.Holz, D.Liu, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 36.57 / 2.00
Space group P 31
Cell size a, b, c (Å), α, β, γ (°) 112.049, 112.049, 476.037, 90.00, 90.00, 120.00
R / Rfree (%) 22 / 25.3

Iron Binding Sites:

The binding sites of Iron atom in the Double Mutant H80A/H81A of Fe-Type Nitrile Hydratase From Comamonas Testosteroni NI1 (pdb code 4zgj). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 8 binding sites of Iron where determined in the Double Mutant H80A/H81A of Fe-Type Nitrile Hydratase From Comamonas Testosteroni NI1, PDB code: 4zgj:
Jump to Iron binding site number: 1; 2; 3; 4; 5; 6; 7; 8;

Iron binding site 1 out of 8 in 4zgj

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Iron binding site 1 out of 8 in the Double Mutant H80A/H81A of 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 Double Mutant H80A/H81A of Fe-Type Nitrile Hydratase From Comamonas Testosteroni NI1 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Fe301

b:24.7
occ:1.00
 N A:CSD104 2.0 18.1 1.0
N A:SER103 2.1 20.6 1.0
O A:HOH424 2.1 22.0 1.0
SG A:CSD104 2.2 25.9 1.0
SG A:CSD102 2.3 20.2 1.0
SG A:CYS99 2.3 19.9 1.0
OD1 A:CSD104 2.7 27.9 1.0
C A:SER103 2.8 16.9 1.0
CA A:SER103 2.9 18.7 1.0
CB A:CSD102 3.0 15.8 1.0
CA A:CSD104 3.0 19.3 1.0
CB A:CSD104 3.0 16.5 1.0
OD1 A:CSD102 3.1 22.0 1.0
C A:CSD102 3.1 18.0 1.0
OD2 A:CSD102 3.3 21.8 1.0
CA A:CSD102 3.4 15.2 1.0
CB A:CYS99 3.5 22.2 1.0
OD2 A:CSD104 3.5 26.6 1.0
N A:CSD102 3.8 14.9 1.0
OG A:SER103 3.9 21.8 1.0
O A:SER103 4.0 22.8 1.0
CB A:SER103 4.0 20.4 1.0
O A:CSD102 4.2 19.2 1.0
C A:CSD104 4.3 23.1 1.0
O A:CSD104 4.7 21.1 1.0
O A:CYS99 4.8 21.5 1.0
CA A:CYS99 4.8 24.0 1.0
C A:LEU101 4.9 20.5 1.0

Iron binding site 2 out of 8 in 4zgj

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Iron binding site 2 out of 8 in the Double Mutant H80A/H81A of 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 Double Mutant H80A/H81A of Fe-Type Nitrile Hydratase From Comamonas Testosteroni NI1 within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Fe301

b:25.0
occ:1.00
 N C:CSD104 2.1 23.1 1.0
SG C:CSD102 2.2 20.2 1.0
N C:SER103 2.2 25.5 1.0
SG C:CSD104 2.2 19.7 1.0
O C:HOH505 2.3 18.3 1.0
SG C:CYS99 2.3 20.4 1.0
C C:SER103 2.9 25.8 1.0
CB C:CSD104 3.0 23.0 1.0
CA C:CSD104 3.0 22.4 1.0
CA C:SER103 3.0 25.5 1.0
OD1 C:CSD102 3.1 18.2 1.0
OD1 C:CSD104 3.1 24.4 1.0
CB C:CSD102 3.1 25.8 1.0
OD2 C:CSD102 3.1 18.1 1.0
OD2 C:CSD104 3.2 21.1 1.0
C C:CSD102 3.2 26.7 1.0
CB C:CYS99 3.5 31.5 1.0
CA C:CSD102 3.5 23.3 1.0
N C:CSD102 3.9 21.0 1.0
O C:SER103 4.0 24.1 1.0
OG C:SER103 4.1 29.9 1.0
CB C:SER103 4.1 29.3 1.0
C C:CSD104 4.3 26.6 1.0
O C:CSD102 4.3 28.4 1.0
O C:CSD104 4.6 22.6 1.0
CA C:CYS99 4.9 28.7 1.0
NH2 D:ARG137 4.9 42.2 1.0
O C:CYS99 4.9 23.5 1.0
NH1 D:ARG137 5.0 32.5 1.0
C C:LEU101 5.0 22.3 1.0
O C:THR152 5.0 17.3 1.0

Iron binding site 3 out of 8 in 4zgj

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Iron binding site 3 out of 8 in the Double Mutant H80A/H81A of 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 Double Mutant H80A/H81A of Fe-Type Nitrile Hydratase From Comamonas Testosteroni NI1 within 5.0Å range:
probe atom residue distance (Å) B Occ
E:Fe301

b:20.7
occ:1.00
 O E:HOH419 2.0 27.6 1.0
N E:CSD104 2.1 20.8 1.0
N E:SER103 2.1 20.5 0.9
SG E:CSD102 2.3 23.1 1.0
SG E:CYS99 2.3 16.8 1.0
SG E:CSD104 2.3 19.2 1.0
C E:SER103 2.8 22.1 0.9
CA E:SER103 2.9 19.0 0.9
OD2 E:CSD104 3.0 22.7 1.0
CB E:CSD102 3.0 23.5 1.0
CB E:CSD104 3.0 19.0 1.0
CA E:CSD104 3.0 20.0 1.0
C E:CSD102 3.1 22.6 1.0
OD2 E:CSD102 3.1 17.1 1.0
OD1 E:CSD102 3.3 23.7 1.0
OD1 E:CSD104 3.4 20.9 1.0
CA E:CSD102 3.4 17.1 1.0
CB E:CYS99 3.5 22.5 1.0
N E:CSD102 3.8 18.5 1.0
OG E:SER103 4.0 29.4 0.9
O E:SER103 4.0 23.5 0.9
CB E:SER103 4.0 21.2 0.9
O E:CSD102 4.2 24.6 1.0
C E:CSD104 4.3 22.9 1.0
O E:CSD104 4.7 16.6 1.0
CA E:CYS99 4.8 23.4 1.0
C E:LEU101 4.9 21.9 1.0
NH2 F:ARG137 4.9 15.0 1.0
O E:CYS99 4.9 23.1 1.0

Iron binding site 4 out of 8 in 4zgj

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Iron binding site 4 out of 8 in the Double Mutant H80A/H81A of 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 Double Mutant H80A/H81A of Fe-Type Nitrile Hydratase From Comamonas Testosteroni NI1 within 5.0Å range:
probe atom residue distance (Å) B Occ
G:Fe301

b:24.4
occ:1.00
 N G:CSD104 2.0 25.2 1.0
O G:HOH440 2.1 24.5 1.0
N G:SER103 2.1 25.1 1.0
SG G:CSD104 2.2 19.3 1.0
SG G:CSD102 2.3 21.0 1.0
SG G:CYS99 2.3 17.3 1.0
C G:SER103 2.8 22.3 1.0
CA G:SER103 2.9 18.6 1.0
OD1 G:CSD104 3.0 22.5 1.0
CA G:CSD104 3.0 22.6 1.0
CB G:CSD104 3.0 21.5 1.0
CB G:CSD102 3.0 21.0 1.0
OD2 G:CSD102 3.1 20.4 1.0
C G:CSD102 3.2 23.2 1.0
OD1 G:CSD102 3.2 19.7 1.0
OD2 G:CSD104 3.3 18.9 1.0
CA G:CSD102 3.5 20.7 1.0
CB G:CYS99 3.5 30.3 1.0
N G:CSD102 3.8 22.8 1.0
OG G:SER103 3.9 26.3 1.0
O G:SER103 4.0 23.5 1.0
CB G:SER103 4.0 22.3 1.0
O G:CSD102 4.3 29.7 1.0
C G:CSD104 4.3 25.4 1.0
O G:CSD104 4.6 23.4 1.0
O G:CYS99 4.8 28.4 1.0
NH2 H:ARG137 4.9 17.4 1.0
CA G:CYS99 4.9 27.9 1.0
C G:LEU101 4.9 25.4 1.0

Iron binding site 5 out of 8 in 4zgj

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Iron binding site 5 out of 8 in the Double Mutant H80A/H81A of 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 Double Mutant H80A/H81A of Fe-Type Nitrile Hydratase From Comamonas Testosteroni NI1 within 5.0Å range:
probe atom residue distance (Å) B Occ
I:Fe301

b:22.8
occ:1.00
 N I:CSD104 2.0 20.1 1.0
N I:SER103 2.1 20.4 1.0
SG I:CSD102 2.3 21.1 1.0
O I:HOH494 2.3 22.9 1.0
SG I:CYS99 2.3 17.9 1.0
SG I:CSD104 2.3 25.6 1.0
C I:SER103 2.8 20.4 1.0
OD1 I:CSD104 2.9 26.3 1.0
CA I:SER103 2.9 20.9 1.0
CB I:CSD102 3.0 20.2 1.0
CA I:CSD104 3.0 22.0 1.0
CB I:CSD104 3.0 22.3 1.0
OD1 I:CSD102 3.1 22.4 1.0
C I:CSD102 3.1 18.9 1.0
OD2 I:CSD102 3.3 21.8 1.0
CA I:CSD102 3.4 18.1 1.0
CB I:CYS99 3.5 24.8 1.0
OD2 I:CSD104 3.5 23.7 1.0
N I:CSD102 3.8 15.4 1.0
O I:SER103 4.0 22.2 1.0
OG I:SER103 4.0 21.8 1.0
CB I:SER103 4.0 20.4 1.0
O I:CSD102 4.2 21.7 1.0
C I:CSD104 4.3 23.3 1.0
O I:CSD104 4.7 20.7 1.0
O I:CYS99 4.8 21.4 1.0
CA I:CYS99 4.8 24.1 1.0
C I:LEU101 5.0 20.1 1.0

Iron binding site 6 out of 8 in 4zgj

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Iron binding site 6 out of 8 in the Double Mutant H80A/H81A of 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 Double Mutant H80A/H81A of Fe-Type Nitrile Hydratase From Comamonas Testosteroni NI1 within 5.0Å range:
probe atom residue distance (Å) B Occ
K:Fe301

b:22.3
occ:1.00
 N K:CSD104 2.1 19.5 1.0
N K:SER103 2.1 22.1 1.0
O K:HOH508 2.2 17.2 1.0
SG K:CSD102 2.2 24.4 1.0
SG K:CSD104 2.3 24.4 1.0
SG K:CYS99 2.3 18.5 1.0
C K:SER103 2.8 22.4 1.0
CA K:SER103 2.9 23.1 1.0
CA K:CSD104 3.0 22.5 1.0
CB K:CSD104 3.0 20.7 1.0
OD2 K:CSD104 3.0 24.3 1.0
CB K:CSD102 3.1 22.0 1.0
OD1 K:CSD102 3.1 24.9 1.0
C K:CSD102 3.1 22.4 1.0
OD2 K:CSD102 3.2 25.9 1.0
OD1 K:CSD104 3.4 25.5 1.0
CA K:CSD102 3.4 18.1 1.0
CB K:CYS99 3.6 26.8 1.0
N K:CSD102 3.8 17.8 1.0
O K:SER103 3.9 24.4 1.0
OG K:SER103 4.0 29.3 1.0
CB K:SER103 4.0 24.8 1.0
O K:CSD102 4.2 26.0 1.0
C K:CSD104 4.3 26.6 1.0
O K:CSD104 4.7 23.2 1.0
O K:CYS99 4.8 25.1 1.0
NH2 L:ARG137 4.9 15.8 1.0
C K:LEU101 4.9 23.0 1.0
CA K:CYS99 4.9 26.3 1.0
O K:THR152 5.0 24.4 1.0

Iron binding site 7 out of 8 in 4zgj

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Iron binding site 7 out of 8 in the Double Mutant H80A/H81A of 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 Double Mutant H80A/H81A of Fe-Type Nitrile Hydratase From Comamonas Testosteroni NI1 within 5.0Å range:
probe atom residue distance (Å) B Occ
M:Fe301

b:24.8
occ:1.00
 N M:SER103 2.1 14.8 1.0
N M:CSD104 2.1 14.9 0.8
SG M:CSD102 2.2 21.6 1.0
SG M:CSD104 2.3 18.4 0.8
SG M:CYS99 2.3 21.8 1.0
O M:HOH501 2.4 27.7 1.0
C M:SER103 2.8 18.7 1.0
CA M:SER103 2.9 14.7 1.0
CB M:CSD102 3.0 19.3 1.0
OD2 M:CSD104 3.0 16.5 0.8
CB M:CSD104 3.0 20.1 0.8
CA M:CSD104 3.1 20.8 0.8
C M:CSD102 3.1 18.9 1.0
OD2 M:CSD102 3.1 23.3 1.0
OD1 M:CSD102 3.2 21.1 1.0
OD1 M:CSD104 3.3 20.4 0.8
CA M:CSD102 3.4 14.9 1.0
CB M:CYS99 3.4 26.3 1.0
N M:CSD102 3.8 14.6 1.0
OG M:SER103 3.9 21.1 1.0
CB M:SER103 4.0 17.5 1.0
O M:SER103 4.0 24.5 1.0
O M:CSD102 4.2 20.4 1.0
C M:CSD104 4.4 24.0 0.8
O M:CSD104 4.7 20.4 0.8
CA M:CYS99 4.8 19.9 1.0
O M:CYS99 4.8 15.7 1.0
C M:LEU101 4.9 16.8 1.0

Iron binding site 8 out of 8 in 4zgj

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Iron binding site 8 out of 8 in the Double Mutant H80A/H81A of 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 Double Mutant H80A/H81A of Fe-Type Nitrile Hydratase From Comamonas Testosteroni NI1 within 5.0Å range:
probe atom residue distance (Å) B Occ
O:Fe301

b:24.3
occ:1.00
 N O:CSD104 2.0 19.5 1.0
N O:SER103 2.1 20.2 1.0
SG O:CSD104 2.3 22.4 1.0
SG O:CSD102 2.3 20.0 1.0
SG O:CYS99 2.3 18.8 1.0
O O:HOH455 2.3 23.4 1.0
OD1 O:CSD104 2.7 21.7 1.0
C O:SER103 2.8 19.2 1.0
CA O:SER103 2.9 17.6 1.0
CB O:CSD102 3.0 18.3 1.0
OD2 O:CSD102 3.0 26.8 1.0
CA O:CSD104 3.0 20.3 1.0
CB O:CSD104 3.0 17.1 1.0
C O:CSD102 3.1 16.1 1.0
OD1 O:CSD102 3.4 24.0 1.0
CA O:CSD102 3.4 16.5 1.0
CB O:CYS99 3.5 30.0 1.0
OD2 O:CSD104 3.5 22.7 1.0
N O:CSD102 3.8 16.4 1.0
OG O:SER103 3.9 20.9 1.0
O O:SER103 4.0 22.5 1.0
CB O:SER103 4.0 17.8 1.0
O O:CSD102 4.2 16.7 1.0
C O:CSD104 4.3 23.0 1.0
O O:CSD104 4.7 23.7 1.0
CA O:CYS99 4.8 27.2 1.0
O O:CYS99 4.9 21.4 1.0
C O:LEU101 4.9 18.9 1.0

Reference:

S.Martinez, R.Wu, K.Krzywda, V.Opalka, H.Chan, D.Liu, R.C.Holz. Analyzing the Catalytic Role of Active Site Residues in the Fe-Type Nitrile Hydratase From Comamonas Testosteroni NI1. J.Biol.Inorg.Chem. V. 20 885 2015.
ISSN: ESSN 1432-1327
PubMed: 26077812
DOI: 10.1007/S00775-015-1273-3
Page generated: Mon Aug 5 18:12:02 2024

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