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Iron in PDB 6ico: Pseudomonas Putida CBB5 Ndma with Theophylline

Enzymatic activity of Pseudomonas Putida CBB5 Ndma with Theophylline

All present enzymatic activity of Pseudomonas Putida CBB5 Ndma with Theophylline:
1.14.13.178;

Protein crystallography data

The structure of Pseudomonas Putida CBB5 Ndma with Theophylline, PDB code: 6ico was solved by J.H.Kim, B.H.Kim, S.Y.Kang, H.K.Song, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 38.04 / 1.85
Space group P 32 2 1
Cell size a, b, c (Å), α, β, γ (°) 135.881, 135.881, 155.610, 90.00, 90.00, 120.00
R / Rfree (%) 17.4 / 20.3

Other elements in 6ico:

The structure of Pseudomonas Putida CBB5 Ndma with Theophylline also contains other interesting chemical elements:

Cobalt (Co) 3 atoms

Iron Binding Sites:

The binding sites of Iron atom in the Pseudomonas Putida CBB5 Ndma with Theophylline (pdb code 6ico). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 6 binding sites of Iron where determined in the Pseudomonas Putida CBB5 Ndma with Theophylline, PDB code: 6ico:
Jump to Iron binding site number: 1; 2; 3; 4; 5; 6;

Iron binding site 1 out of 6 in 6ico

Go back to Iron Binding Sites List in 6ico
Iron binding site 1 out of 6 in the Pseudomonas Putida CBB5 Ndma with Theophylline


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of Pseudomonas Putida CBB5 Ndma with Theophylline within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Fe400

b:18.9
occ:1.00
 FE1 A:FES400 0.0 18.9 1.0
S2 A:FES400 2.2 19.8 1.0
S1 A:FES400 2.2 19.1 1.0
SG A:CYS81 2.3 17.8 1.0
SG A:CYS62 2.4 18.1 1.0
FE2 A:FES400 2.7 19.0 1.0
CB A:CYS81 3.1 16.6 1.0
CB A:CYS62 3.2 16.8 1.0
CB A:HIS64 4.1 16.9 1.0
CB A:TYR83 4.2 16.4 1.0
N A:HIS84 4.4 18.7 1.0
ND1 A:HIS64 4.5 19.1 1.0
CB A:ALA67 4.6 15.8 1.0
ND1 A:HIS84 4.6 18.4 1.0
CA A:CYS81 4.6 17.9 1.0
CA A:CYS62 4.6 19.2 1.0
N A:ARG65 4.7 18.3 1.0
N A:TYR83 4.7 18.2 1.0
CG A:HIS64 4.8 17.2 1.0
CB A:TRP86 4.8 19.6 1.0
CG A:TRP86 4.9 18.9 1.0
CA A:TYR83 5.0 15.8 1.0

Iron binding site 2 out of 6 in 6ico

Go back to Iron Binding Sites List in 6ico
Iron binding site 2 out of 6 in the Pseudomonas Putida CBB5 Ndma with Theophylline


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of Pseudomonas Putida CBB5 Ndma with Theophylline within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Fe400

b:19.0
occ:1.00
 FE2 A:FES400 0.0 19.0 1.0
S2 A:FES400 2.2 19.8 1.0
S1 A:FES400 2.2 19.1 1.0
ND1 A:HIS84 2.2 18.4 1.0
ND1 A:HIS64 2.2 19.1 1.0
FE1 A:FES400 2.7 18.9 1.0
CG A:HIS64 3.1 17.2 1.0
CE1 A:HIS84 3.1 21.0 1.0
CG A:HIS84 3.2 18.5 1.0
CE1 A:HIS64 3.2 22.2 1.0
CB A:HIS64 3.3 16.9 1.0
CB A:HIS84 3.5 17.6 1.0
N A:HIS84 3.7 18.7 1.0
CB A:TYR83 4.0 16.4 1.0
N A:ARG65 4.1 18.3 1.0
CA A:HIS84 4.2 17.8 1.0
NE2 A:HIS84 4.3 19.2 1.0
CD2 A:HIS64 4.3 17.3 1.0
NE2 A:HIS64 4.3 19.5 1.0
CD2 A:HIS84 4.3 21.6 1.0
SG A:CYS62 4.4 18.1 1.0
CB A:ARG65 4.4 17.2 1.0
CG A:TYR83 4.5 16.3 1.0
C A:TYR83 4.6 17.7 1.0
CD2 A:TYR83 4.6 16.6 1.0
SG A:CYS81 4.6 17.8 1.0
CA A:HIS64 4.6 17.4 1.0
CG A:ARG65 4.6 19.2 1.0
C A:HIS64 4.7 19.5 1.0
NE1 A:TRP86 4.8 20.0 1.0
CD1 A:TRP86 4.8 19.3 1.0
CA A:TYR83 4.9 15.8 1.0
C A:HIS84 4.9 19.5 1.0
CA A:ARG65 4.9 18.2 1.0

Iron binding site 3 out of 6 in 6ico

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Iron binding site 3 out of 6 in the Pseudomonas Putida CBB5 Ndma with Theophylline


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 3 of Pseudomonas Putida CBB5 Ndma with Theophylline within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Fe400

b:19.2
occ:1.00
 FE1 B:FES400 0.0 19.2 1.0
S2 B:FES400 2.2 19.9 1.0
S1 B:FES400 2.2 18.8 1.0
SG B:CYS81 2.3 19.3 1.0
SG B:CYS62 2.4 18.8 1.0
FE2 B:FES400 2.7 19.9 1.0
CB B:CYS62 3.1 16.6 1.0
CB B:CYS81 3.2 18.3 1.0
CB B:HIS64 4.1 16.7 1.0
CB B:TYR83 4.2 19.5 1.0
N B:HIS84 4.4 18.5 1.0
ND1 B:HIS64 4.5 19.6 1.0
CB B:ALA67 4.6 17.7 1.0
ND1 B:HIS84 4.6 18.7 1.0
CA B:CYS62 4.6 18.0 1.0
CA B:CYS81 4.6 18.1 1.0
N B:ARG65 4.7 17.9 1.0
N B:TYR83 4.8 18.0 1.0
CG B:HIS64 4.8 20.0 1.0
CB B:TRP86 4.8 18.8 1.0
CG B:TRP86 4.9 19.1 1.0
CA B:TYR83 5.0 19.3 1.0
N B:HIS64 5.0 18.7 1.0

Iron binding site 4 out of 6 in 6ico

Go back to Iron Binding Sites List in 6ico
Iron binding site 4 out of 6 in the Pseudomonas Putida CBB5 Ndma with Theophylline


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 4 of Pseudomonas Putida CBB5 Ndma with Theophylline within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Fe400

b:19.9
occ:1.00
 FE2 B:FES400 0.0 19.9 1.0
ND1 B:HIS84 2.2 18.7 1.0
S2 B:FES400 2.2 19.9 1.0
S1 B:FES400 2.2 18.8 1.0
ND1 B:HIS64 2.2 19.6 1.0
FE1 B:FES400 2.7 19.2 1.0
CE1 B:HIS84 3.1 19.7 1.0
CG B:HIS64 3.2 20.0 1.0
CG B:HIS84 3.2 21.2 1.0
CE1 B:HIS64 3.2 21.2 1.0
CB B:HIS64 3.4 16.7 1.0
CB B:HIS84 3.5 18.8 1.0
N B:HIS84 3.7 18.5 1.0
CB B:TYR83 4.0 19.5 1.0
N B:ARG65 4.2 17.9 1.0
CA B:HIS84 4.2 19.6 1.0
NE2 B:HIS84 4.2 20.1 1.0
CD2 B:HIS84 4.3 23.4 1.0
NE2 B:HIS64 4.3 19.7 1.0
CD2 B:HIS64 4.3 20.0 1.0
CB B:ARG65 4.3 19.5 1.0
CG B:TYR83 4.4 18.8 1.0
SG B:CYS62 4.4 18.8 1.0
CD2 B:TYR83 4.5 18.8 1.0
SG B:CYS81 4.6 19.3 1.0
C B:TYR83 4.6 20.5 1.0
CG B:ARG65 4.6 21.2 1.0
CA B:HIS64 4.7 18.5 1.0
NE1 B:TRP86 4.7 19.9 1.0
CD1 B:TRP86 4.8 20.5 1.0
C B:HIS64 4.8 18.8 1.0
CA B:TYR83 4.8 19.3 1.0
CA B:ARG65 4.9 18.4 1.0
C B:HIS84 4.9 21.0 1.0

Iron binding site 5 out of 6 in 6ico

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Iron binding site 5 out of 6 in the Pseudomonas Putida CBB5 Ndma with Theophylline


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 5 of Pseudomonas Putida CBB5 Ndma with Theophylline within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Fe400

b:19.9
occ:1.00
 FE1 C:FES400 0.0 19.9 1.0
S1 C:FES400 2.2 20.3 1.0
S2 C:FES400 2.2 18.8 1.0
ND1 C:HIS84 2.2 19.6 1.0
ND1 C:HIS64 2.3 20.0 1.0
FE2 C:FES400 2.6 18.6 1.0
CE1 C:HIS84 3.1 22.3 1.0
CG C:HIS84 3.2 19.9 1.0
CG C:HIS64 3.2 20.8 1.0
CE1 C:HIS64 3.3 22.0 1.0
CB C:HIS64 3.4 20.5 1.0
CB C:HIS84 3.5 18.3 1.0
N C:HIS84 3.7 20.5 1.0
CB C:TYR83 4.0 18.2 1.0
N C:ARG65 4.1 18.2 1.0
CA C:HIS84 4.1 18.4 1.0
NE2 C:HIS84 4.3 20.7 1.0
CD2 C:HIS84 4.3 21.6 1.0
CB C:ARG65 4.4 19.5 1.0
CD2 C:HIS64 4.4 20.2 1.0
SG C:CYS62 4.4 18.5 1.0
NE2 C:HIS64 4.4 20.6 1.0
CG C:TYR83 4.4 20.5 1.0
CD2 C:TYR83 4.5 17.7 1.0
SG C:CYS81 4.5 17.9 1.0
CG C:ARG65 4.6 19.2 1.0
C C:TYR83 4.6 20.3 1.0
CA C:HIS64 4.6 18.3 1.0
C C:HIS64 4.7 20.3 1.0
NE1 C:TRP86 4.8 21.5 1.0
CD1 C:TRP86 4.8 20.1 1.0
CA C:ARG65 4.8 17.9 1.0
CA C:TYR83 4.8 17.3 1.0
C C:HIS84 4.9 21.7 1.0

Iron binding site 6 out of 6 in 6ico

Go back to Iron Binding Sites List in 6ico
Iron binding site 6 out of 6 in the Pseudomonas Putida CBB5 Ndma with Theophylline


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 6 of Pseudomonas Putida CBB5 Ndma with Theophylline within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Fe400

b:18.6
occ:1.00
 FE2 C:FES400 0.0 18.6 1.0
S1 C:FES400 2.2 20.3 1.0
S2 C:FES400 2.2 18.8 1.0
SG C:CYS81 2.3 17.9 1.0
SG C:CYS62 2.4 18.5 1.0
FE1 C:FES400 2.6 19.9 1.0
CB C:CYS62 3.1 17.6 1.0
CB C:CYS81 3.2 18.8 1.0
CB C:HIS64 4.1 20.5 1.0
CB C:TYR83 4.3 18.2 1.0
N C:HIS84 4.4 20.5 1.0
ND1 C:HIS64 4.5 20.0 1.0
ND1 C:HIS84 4.6 19.6 1.0
CA C:CYS62 4.6 19.9 1.0
CA C:CYS81 4.6 18.8 1.0
CB C:ALA67 4.7 15.2 1.0
N C:ARG65 4.7 18.2 1.0
CG C:HIS64 4.8 20.8 1.0
CB C:TRP86 4.8 19.1 1.0
N C:TYR83 4.8 17.9 1.0
CG C:TRP86 4.9 19.4 1.0
N C:HIS64 4.9 18.1 1.0

Reference:

J.H.Kim, B.H.Kim, S.Brooks, S.Y.Kang, R.M.Summers, H.K.Song. Structural and Mechanistic Insights Into Caffeine Degradation By the Bacterial N-Demethylase Complex. J.Mol.Biol. V. 431 3647 2019.
ISSN: ESSN 1089-8638
PubMed: 31412262
DOI: 10.1016/J.JMB.2019.08.004
Page generated: Tue Aug 6 22:54:48 2024

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