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Iron in PDB 4zge: Double Mutant H80W/H81W of Fe-Type Nitrile Hydratase From Comamonas Testosteroni NI1

Enzymatic activity of Double Mutant H80W/H81W of Fe-Type Nitrile Hydratase From Comamonas Testosteroni NI1

All present enzymatic activity of Double Mutant H80W/H81W of Fe-Type Nitrile Hydratase From Comamonas Testosteroni NI1:
4.2.1.84;

Protein crystallography data

The structure of Double Mutant H80W/H81W of Fe-Type Nitrile Hydratase From Comamonas Testosteroni NI1, PDB code: 4zge 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) 67.84 / 2.80
Space group P 31
Cell size a, b, c (Å), α, β, γ (°) 111.680, 111.680, 475.935, 90.00, 90.00, 120.00
R / Rfree (%) 18.1 / 22.9

Iron Binding Sites:

The binding sites of Iron atom in the Double Mutant H80W/H81W of Fe-Type Nitrile Hydratase From Comamonas Testosteroni NI1 (pdb code 4zge). 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 H80W/H81W of Fe-Type Nitrile Hydratase From Comamonas Testosteroni NI1, PDB code: 4zge:
Jump to Iron binding site number: 1; 2; 3; 4; 5; 6; 7; 8;

Iron binding site 1 out of 8 in 4zge

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Iron binding site 1 out of 8 in the Double Mutant H80W/H81W 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 H80W/H81W of Fe-Type Nitrile Hydratase From Comamonas Testosteroni NI1 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Fe301

b:42.4
occ:0.95
 SG A:CSD102 2.1 48.5 1.0
N A:SER103 2.2 45.8 1.0
SG A:CSD104 2.3 51.1 1.0
N A:CSD104 2.3 48.2 1.0
SG A:CYS99 2.5 38.5 1.0
OD1 A:CSD104 2.5 50.9 1.0
OD2 A:CSD102 2.8 45.1 1.0
C A:SER103 2.9 47.8 1.0
CB A:CSD102 2.9 40.8 1.0
CA A:SER103 2.9 48.6 1.0
CB A:CSD104 3.2 49.9 1.0
CA A:CSD104 3.2 49.1 1.0
C A:CSD102 3.2 47.3 1.0
OD1 A:CSD102 3.2 40.9 1.0
CA A:CSD102 3.4 43.0 1.0
OD2 A:CSD104 3.5 53.9 1.0
OG A:SER103 3.7 56.1 1.0
CB A:CYS99 3.7 42.2 1.0
N A:CSD102 3.8 43.4 1.0
CB A:SER103 3.9 51.2 1.0
O A:SER103 3.9 52.1 1.0
O A:CSD102 4.3 46.1 1.0
C A:CSD104 4.5 52.6 1.0
C A:LEU101 4.9 41.9 1.0
O A:CYS99 5.0 42.8 1.0

Iron binding site 2 out of 8 in 4zge

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Iron binding site 2 out of 8 in the Double Mutant H80W/H81W 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 H80W/H81W of Fe-Type Nitrile Hydratase From Comamonas Testosteroni NI1 within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Fe301

b:51.3
occ:1.00
 N C:SER103 2.1 47.9 0.8
SG C:CSD104 2.2 50.5 1.0
SG C:CSD102 2.3 50.6 1.0
OD1 C:CSD104 2.3 49.3 1.0
N C:CSD104 2.3 45.6 1.0
SG C:CYS99 2.6 37.2 1.0
C C:SER103 2.8 46.1 0.8
CA C:SER103 2.9 46.8 0.8
CB C:CSD102 3.0 39.9 1.0
OD2 C:CSD102 3.0 47.3 1.0
CA C:CSD104 3.1 46.6 1.0
CB C:CSD104 3.1 49.0 1.0
C C:CSD102 3.2 48.0 1.0
OD1 C:CSD102 3.3 43.1 1.0
OD2 C:CSD104 3.5 48.7 1.0
CA C:CSD102 3.5 41.6 1.0
OG C:SER103 3.7 48.5 0.8
O C:SER103 3.7 45.0 0.8
CB C:CYS99 3.8 42.5 1.0
CB C:SER103 3.9 50.7 0.8
N C:CSD102 4.0 39.9 1.0
O C:CSD102 4.3 50.2 1.0
C C:CSD104 4.5 53.8 1.0
O C:CSD104 4.9 48.4 1.0

Iron binding site 3 out of 8 in 4zge

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Iron binding site 3 out of 8 in the Double Mutant H80W/H81W 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 H80W/H81W of Fe-Type Nitrile Hydratase From Comamonas Testosteroni NI1 within 5.0Å range:
probe atom residue distance (Å) B Occ
E:Fe301

b:55.6
occ:1.00
 N E:SER103 2.1 49.6 0.8
OD1 E:CSD104 2.2 53.3 1.0
N E:CSD104 2.2 46.5 1.0
SG E:CSD102 2.3 55.2 1.0
SG E:CSD104 2.3 52.7 1.0
SG E:CYS99 2.6 39.5 1.0
C E:SER103 2.8 44.6 0.8
CA E:SER103 2.9 45.8 0.8
CB E:CSD102 3.0 42.0 1.0
OD2 E:CSD102 3.1 53.4 1.0
CA E:CSD104 3.1 47.7 1.0
CB E:CSD104 3.2 46.6 1.0
C E:CSD102 3.2 47.6 1.0
OD1 E:CSD102 3.3 50.0 1.0
OG E:SER103 3.4 48.1 0.8
CA E:CSD102 3.6 43.7 1.0
OD2 E:CSD104 3.6 53.7 1.0
CB E:SER103 3.7 50.0 0.8
O E:SER103 3.8 45.3 0.8
CB E:CYS99 3.8 39.9 1.0
N E:CSD102 4.1 41.2 1.0
O E:CSD102 4.3 47.5 1.0
C E:CSD104 4.5 55.2 1.0
O E:HOH404 4.6 41.3 1.0
O E:CSD104 5.0 48.4 1.0

Iron binding site 4 out of 8 in 4zge

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Iron binding site 4 out of 8 in the Double Mutant H80W/H81W 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 H80W/H81W of Fe-Type Nitrile Hydratase From Comamonas Testosteroni NI1 within 5.0Å range:
probe atom residue distance (Å) B Occ
G:Fe301

b:55.0
occ:1.00
 N G:SER103 2.1 49.4 0.8
N G:CSD104 2.1 51.7 1.0
SG G:CSD102 2.2 49.5 1.0
SG G:CSD104 2.3 54.2 1.0
OD1 G:CSD104 2.3 53.5 1.0
SG G:CYS99 2.4 36.6 1.0
C G:SER103 2.7 49.3 0.8
CA G:SER103 2.8 48.5 0.8
CA G:CSD104 3.0 49.3 1.0
OD2 G:CSD102 3.0 47.9 1.0
CB G:CSD104 3.1 49.1 1.0
CB G:CSD102 3.1 42.2 1.0
C G:CSD102 3.2 49.1 1.0
OD1 G:CSD102 3.2 46.8 1.0
CA G:CSD102 3.5 43.6 1.0
OD2 G:CSD104 3.6 52.0 1.0
CB G:CYS99 3.6 43.5 1.0
OG G:SER103 3.6 45.0 0.8
CB G:SER103 3.8 50.4 0.8
O G:SER103 3.8 44.5 0.8
N G:CSD102 4.0 40.4 1.0
O G:CSD102 4.3 49.1 1.0
C G:CSD104 4.4 54.0 1.0
O G:CSD104 4.7 49.1 1.0
O G:CYS99 4.9 39.1 1.0
CA G:CYS99 5.0 38.3 1.0

Iron binding site 5 out of 8 in 4zge

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Iron binding site 5 out of 8 in the Double Mutant H80W/H81W 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 H80W/H81W of Fe-Type Nitrile Hydratase From Comamonas Testosteroni NI1 within 5.0Å range:
probe atom residue distance (Å) B Occ
I:Fe301

b:45.3
occ:1.00
 N I:SER103 2.1 48.3 1.0
N I:CSD104 2.2 51.0 1.0
SG I:CSD102 2.2 51.5 1.0
SG I:CSD104 2.3 55.1 1.0
SG I:CYS99 2.5 43.1 1.0
C I:SER103 2.8 51.8 1.0
OD1 I:CSD104 2.9 54.1 1.0
CA I:SER103 2.9 51.0 1.0
OD2 I:CSD102 3.0 49.5 1.0
CB I:CSD104 3.0 50.9 1.0
CA I:CSD104 3.0 48.3 1.0
CB I:CSD102 3.0 40.2 1.0
C I:CSD102 3.2 45.3 1.0
OD1 I:CSD102 3.2 43.0 1.0
OD2 I:CSD104 3.4 52.1 1.0
CA I:CSD102 3.5 43.3 1.0
OG I:SER103 3.6 52.4 1.0
CB I:CYS99 3.6 43.9 1.0
O I:SER103 3.8 51.0 1.0
CB I:SER103 3.9 51.4 1.0
N I:CSD102 3.9 44.4 1.0
O I:CSD102 4.3 47.6 1.0
C I:CSD104 4.4 50.6 1.0
O I:CSD104 4.9 49.0 1.0
C I:LEU101 5.0 43.3 1.0

Iron binding site 6 out of 8 in 4zge

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Iron binding site 6 out of 8 in the Double Mutant H80W/H81W 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 H80W/H81W of Fe-Type Nitrile Hydratase From Comamonas Testosteroni NI1 within 5.0Å range:
probe atom residue distance (Å) B Occ
K:Fe301

b:57.8
occ:1.00
 N K:SER103 2.0 46.4 0.8
OD1 K:CSD104 2.0 51.5 1.0
N K:CSD104 2.2 48.7 1.0
SG K:CSD102 2.3 50.6 1.0
SG K:CSD104 2.3 54.4 1.0
SG K:CYS99 2.5 36.2 1.0
C K:SER103 2.8 47.0 0.8
CA K:SER103 2.8 47.1 0.8
CB K:CSD102 3.0 44.0 1.0
C K:CSD102 3.1 45.5 1.0
CA K:CSD104 3.1 48.6 1.0
OD2 K:CSD102 3.2 53.0 1.0
OD1 K:CSD102 3.2 43.1 1.0
CB K:CSD104 3.2 46.8 1.0
CA K:CSD102 3.4 42.8 1.0
OD2 K:CSD104 3.6 48.8 1.0
OG K:SER103 3.6 46.0 0.8
CB K:CYS99 3.6 41.6 1.0
CB K:SER103 3.8 48.8 0.8
O K:SER103 3.8 45.6 0.8
N K:CSD102 4.0 41.7 1.0
O K:CSD102 4.2 48.4 1.0
C K:CSD104 4.5 54.6 1.0
O K:CSD104 4.9 49.8 1.0
O K:CYS99 5.0 34.6 1.0

Iron binding site 7 out of 8 in 4zge

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Iron binding site 7 out of 8 in the Double Mutant H80W/H81W 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 H80W/H81W of Fe-Type Nitrile Hydratase From Comamonas Testosteroni NI1 within 5.0Å range:
probe atom residue distance (Å) B Occ
M:Fe301

b:47.2
occ:1.00
 N M:SER103 2.2 45.4 1.0
N M:CSD104 2.2 46.1 0.9
SG M:CSD102 2.2 49.1 1.0
SG M:CSD104 2.3 46.5 0.9
OD1 M:CSD104 2.3 48.7 0.9
SG M:CYS99 2.5 38.6 1.0
C M:SER103 2.7 48.7 1.0
CA M:SER103 2.9 48.4 1.0
OD2 M:CSD102 3.0 47.1 1.0
CA M:CSD104 3.0 45.2 0.9
CB M:CSD104 3.1 46.6 0.9
CB M:CSD102 3.1 40.5 1.0
OD1 M:CSD102 3.2 40.3 1.0
C M:CSD102 3.2 44.8 1.0
OD2 M:CSD104 3.6 45.7 0.9
CA M:CSD102 3.6 43.5 1.0
CB M:CYS99 3.6 43.5 1.0
O M:SER103 3.8 52.0 1.0
OG M:SER103 3.8 52.4 1.0
CB M:SER103 3.9 50.8 1.0
N M:CSD102 4.0 42.5 1.0
O M:CSD102 4.4 46.8 1.0
C M:CSD104 4.4 47.5 0.9
O M:CSD104 4.9 45.7 0.9
NH2 N:ARG137 5.0 35.8 1.0

Iron binding site 8 out of 8 in 4zge

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Iron binding site 8 out of 8 in the Double Mutant H80W/H81W 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 H80W/H81W of Fe-Type Nitrile Hydratase From Comamonas Testosteroni NI1 within 5.0Å range:
probe atom residue distance (Å) B Occ
O:Fe301

b:49.1
occ:1.00
 N O:SER103 2.1 49.0 1.0
N O:CSD104 2.2 50.7 1.0
SG O:CSD104 2.3 55.9 1.0
SG O:CSD102 2.3 44.5 1.0
OD1 O:CSD104 2.4 52.4 1.0
SG O:CYS99 2.4 40.3 1.0
C O:SER103 2.8 51.2 1.0
CA O:SER103 2.9 52.1 1.0
OD2 O:CSD102 3.1 44.1 1.0
CB O:CSD102 3.1 36.0 1.0
CB O:CSD104 3.1 49.5 1.0
CA O:CSD104 3.1 49.8 1.0
C O:CSD102 3.2 45.4 1.0
OD1 O:CSD102 3.2 38.4 1.0
CA O:CSD102 3.5 45.7 1.0
CB O:CYS99 3.6 46.2 1.0
OD2 O:CSD104 3.6 52.4 1.0
OG O:SER103 3.6 51.6 1.0
CB O:SER103 3.8 52.3 1.0
O O:SER103 3.9 52.9 1.0
N O:CSD102 3.9 45.0 1.0
O O:CSD102 4.3 44.7 1.0
C O:CSD104 4.5 55.7 1.0
O O:CSD104 4.9 53.1 1.0
CA O:CYS99 5.0 40.4 1.0
NH2 P:ARG137 5.0 38.7 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 18:11:59 2024

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