Atomistry » Iron » PDB 4z6q-4zn3 » 4zgj
Atomistry »
  Iron »
    PDB 4z6q-4zn3 »
      4zgj »

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

Go back to Iron Binding Sites List in 4zgj
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

Go back to Iron Binding Sites List in 4zgj
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

Go back to Iron Binding Sites List in 4zgj
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

Go back to Iron Binding Sites List in 4zgj
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

Go back to Iron Binding Sites List in 4zgj
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

Go back to Iron Binding Sites List in 4zgj
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

Go back to Iron Binding Sites List in 4zgj
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

Go back to Iron Binding Sites List in 4zgj
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

Last articles

Zn in 9JPJ
Zn in 9JP7
Zn in 9JPK
Zn in 9JPL
Zn in 9GN6
Zn in 9GN7
Zn in 9GKU
Zn in 9GKW
Zn in 9GKX
Zn in 9GL0
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy