Chlorine in PDB 6iao: Structure of Cytochrome P450 BM3 M11 Mutant in Complex with Dtt at Resolution 2.16A

Enzymatic activity of Structure of Cytochrome P450 BM3 M11 Mutant in Complex with Dtt at Resolution 2.16A

All present enzymatic activity of Structure of Cytochrome P450 BM3 M11 Mutant in Complex with Dtt at Resolution 2.16A:
1.14.14.1; 1.6.2.4;

Protein crystallography data

The structure of Structure of Cytochrome P450 BM3 M11 Mutant in Complex with Dtt at Resolution 2.16A, PDB code: 6iao was solved by O.Mirza, M.Rafiq, K.Frydenvang, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 47.18 / 2.16
Space group C 1 2 1
Cell size a, b, c (Å), α, β, γ (°) 377.933, 59.937, 95.456, 90.00, 95.74, 90.00
R / Rfree (%) 15.9 / 20.2

Other elements in 6iao:

The structure of Structure of Cytochrome P450 BM3 M11 Mutant in Complex with Dtt at Resolution 2.16A also contains other interesting chemical elements:

Iron (Fe) 4 atoms

Chlorine Binding Sites:

Pages:

>>> Page 1 <<< Page 2, Binding sites: 11 - 20;

Binding sites:

The binding sites of Chlorine atom in the Structure of Cytochrome P450 BM3 M11 Mutant in Complex with Dtt at Resolution 2.16A (pdb code 6iao). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 20 binding sites of Chlorine where determined in the Structure of Cytochrome P450 BM3 M11 Mutant in Complex with Dtt at Resolution 2.16A, PDB code: 6iao:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Chlorine binding site 1 out of 20 in 6iao

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Chlorine binding site 1 out of 20 in the Structure of Cytochrome P450 BM3 M11 Mutant in Complex with Dtt at Resolution 2.16A


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Structure of Cytochrome P450 BM3 M11 Mutant in Complex with Dtt at Resolution 2.16A within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl504

b:52.6
occ:1.00
 N A:GLY396 3.1 20.5 1.0
OD1 A:ASN395 3.4 22.1 1.0
NZ A:LYS391 3.4 27.9 1.0
CA A:ASN395 3.6 20.1 1.0
O A:HOH664 3.7 26.0 1.0
O A:HOH747 3.8 21.1 1.0
C A:ASN395 3.9 20.7 1.0
CG A:ASN395 4.1 22.9 1.0
O A:GLY394 4.1 17.1 1.0
CA A:GLY396 4.1 20.1 1.0
CB A:ASN395 4.4 20.8 1.0
CE A:LYS391 4.4 26.4 1.0
CE1 A:HIS388 4.6 26.3 1.0
N A:ASN395 4.6 18.2 1.0
C A:GLY394 4.8 17.3 1.0
CB A:ALA399 4.9 15.1 1.0
O A:GLY396 4.9 18.1 1.0
ND1 A:HIS388 4.9 25.4 1.0

Chlorine binding site 2 out of 20 in 6iao

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Chlorine binding site 2 out of 20 in the Structure of Cytochrome P450 BM3 M11 Mutant in Complex with Dtt at Resolution 2.16A


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Structure of Cytochrome P450 BM3 M11 Mutant in Complex with Dtt at Resolution 2.16A within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl505

b:44.7
occ:1.00
 O A:HOH895 3.0 27.5 1.0
N A:GLN397 3.2 19.6 1.0
O A:HOH930 3.2 27.0 1.0
CA A:GLY396 3.5 20.1 1.0
C A:GLY396 3.9 18.1 1.0
CG A:GLN397 3.9 22.5 1.0
CA A:GLY64 4.1 24.7 1.0
O A:HOH695 4.1 24.1 1.0
CB A:GLN397 4.1 24.2 1.0
CA A:GLN397 4.3 21.6 1.0
CD A:GLN397 4.6 22.8 1.0
NE2 A:GLN397 4.6 21.1 1.0
N A:GLY64 4.7 24.3 1.0
N A:GLY396 4.7 20.5 1.0
O A:HOH842 4.8 15.2 1.0
ND2 A:ASN395 4.9 23.9 1.0
O A:HOH747 4.9 21.1 1.0

Chlorine binding site 3 out of 20 in 6iao

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Chlorine binding site 3 out of 20 in the Structure of Cytochrome P450 BM3 M11 Mutant in Complex with Dtt at Resolution 2.16A


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Structure of Cytochrome P450 BM3 M11 Mutant in Complex with Dtt at Resolution 2.16A within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl506

b:29.1
occ:1.00
 O A:HOH889 2.9 9.3 1.0
N A:GLY443 3.3 13.6 1.0
CE A:LYS440 3.5 37.7 1.0
NZ A:LYS440 3.6 43.2 1.0
CG A:PRO142 3.7 15.7 1.0
CB A:PRO142 3.8 15.1 1.0
CA A:GLU442 3.8 16.1 1.0
O A:HOH798 4.0 14.7 1.0
C A:GLU442 4.1 16.2 1.0
CG A:GLU442 4.1 20.5 1.0
CA A:GLY443 4.2 15.7 1.0
CD A:PRO142 4.3 15.8 1.0
CB A:GLU442 4.5 19.2 1.0
O A:PRO441 4.6 15.2 1.0
CD A:LYS440 4.8 31.9 1.0
N A:GLU442 4.9 13.0 1.0
N A:PHE444 4.9 12.7 1.0
C A:GLY443 5.0 15.0 1.0

Chlorine binding site 4 out of 20 in 6iao

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Chlorine binding site 4 out of 20 in the Structure of Cytochrome P450 BM3 M11 Mutant in Complex with Dtt at Resolution 2.16A


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Structure of Cytochrome P450 BM3 M11 Mutant in Complex with Dtt at Resolution 2.16A within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl507

b:56.8
occ:1.00
 ND2 A:ASN283 3.3 16.9 1.0
O A:HOH814 3.6 29.1 1.0
O A:HOH779 3.6 30.9 1.0
CD1 A:PHE279 3.6 17.9 1.0
CE1 A:PHE279 3.8 18.1 1.0
CB A:LYS282 4.1 16.5 1.0
OD1 A:ASN283 4.1 21.5 1.0
CG A:ASN283 4.1 18.3 1.0
CB A:PHE374 4.3 20.2 1.0
CG A:LYS282 4.8 16.1 1.0
CG A:PHE279 4.9 17.8 1.0
O A:LYS282 4.9 18.5 1.0
CE2 A:TYR278 4.9 17.3 1.0

Chlorine binding site 5 out of 20 in 6iao

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Chlorine binding site 5 out of 20 in the Structure of Cytochrome P450 BM3 M11 Mutant in Complex with Dtt at Resolution 2.16A


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 5 of Structure of Cytochrome P450 BM3 M11 Mutant in Complex with Dtt at Resolution 2.16A within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl508

b:28.9
occ:1.00
 NH1 A:ARG223 3.3 16.1 1.0
O A:HOH900 3.3 30.1 1.0
OG1 A:THR235 3.3 17.1 1.0
O A:HOH609 3.4 26.3 1.0
O A:HOH955 3.5 31.2 1.0
CD A:ARG223 3.6 17.0 1.0
CG2 A:THR235 3.8 18.9 1.0
CB A:THR235 4.0 17.4 1.0
CB A:SER230 4.1 29.7 1.0
CZ A:ARG223 4.2 15.9 1.0
O A:SER230 4.2 34.7 1.0
CA A:THR235 4.2 16.6 1.0
NE A:ARG223 4.3 16.1 1.0
N A:SER230 4.4 35.3 1.0
CG A:ARG223 4.5 18.5 1.0
C A:SER230 4.6 34.5 1.0
CA A:SER230 4.6 33.5 1.0
O A:GLU228 4.7 21.8 1.0
OG A:SER230 4.7 28.1 1.0
ND2 A:ASN239 4.8 20.3 1.0
N A:THR235 4.9 15.4 1.0

Chlorine binding site 6 out of 20 in 6iao

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Chlorine binding site 6 out of 20 in the Structure of Cytochrome P450 BM3 M11 Mutant in Complex with Dtt at Resolution 2.16A


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 6 of Structure of Cytochrome P450 BM3 M11 Mutant in Complex with Dtt at Resolution 2.16A within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl509

b:42.5
occ:1.00
 N A:ASN192 3.1 24.3 1.0
N A:ALA191 3.2 27.8 1.0
O A:HOH774 3.2 31.6 1.0
NH1 A:ARG190 3.2 38.6 1.0
N B:ALA191 3.4 27.0 1.0
N B:ASN192 3.6 21.1 1.0
CB B:ALA191 3.7 32.8 1.0
C A:ARG190 3.8 26.6 1.0
CZ A:ARG190 3.8 39.2 1.0
CA A:ALA191 3.9 29.9 1.0
CA A:ARG190 3.9 25.6 1.0
CB A:ASN192 3.9 20.2 1.0
CA A:ASN192 3.9 19.8 1.0
CA B:ALA191 3.9 30.4 1.0
C A:ALA191 3.9 28.5 1.0
CB A:ALA191 4.0 31.5 1.0
O A:ASN192 4.2 20.0 1.0
C B:ALA191 4.2 30.6 1.0
C A:ASN192 4.3 19.5 1.0
CB B:ASN192 4.3 22.4 1.0
NE A:ARG190 4.3 39.3 1.0
C B:ARG190 4.4 24.0 1.0
NH2 A:ARG190 4.4 41.1 1.0
CA B:ASN192 4.5 21.6 1.0
CB A:ARG190 4.5 31.4 1.0
CD A:ARG190 4.5 38.7 1.0
CA B:ARG190 4.7 22.5 1.0
O A:GLN189 4.7 19.5 1.0
O A:ARG190 4.7 27.8 1.0
O B:GLN189 4.8 19.8 1.0

Chlorine binding site 7 out of 20 in 6iao

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Chlorine binding site 7 out of 20 in the Structure of Cytochrome P450 BM3 M11 Mutant in Complex with Dtt at Resolution 2.16A


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 7 of Structure of Cytochrome P450 BM3 M11 Mutant in Complex with Dtt at Resolution 2.16A within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl503

b:47.3
occ:1.00
 N B:LYS94 3.0 30.1 1.0
CG B:LYS94 3.7 48.1 1.0
CB B:LYS94 3.7 39.6 1.0
CA B:GLU93 3.7 28.3 1.0
C B:GLU93 3.9 29.2 1.0
CA B:LYS94 4.0 34.0 1.0
NZ B:LYS94 4.1 60.0 1.0
CG B:GLU93 4.1 26.5 1.0
CB B:GLU93 4.3 28.1 1.0
O B:HIS92 4.5 25.3 1.0
CD B:LYS94 4.7 54.1 1.0
N B:GLU93 4.9 27.6 1.0
CE B:LYS94 5.0 58.1 1.0

Chlorine binding site 8 out of 20 in 6iao

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Chlorine binding site 8 out of 20 in the Structure of Cytochrome P450 BM3 M11 Mutant in Complex with Dtt at Resolution 2.16A


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 8 of Structure of Cytochrome P450 BM3 M11 Mutant in Complex with Dtt at Resolution 2.16A within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl504

b:57.6
occ:1.00
 N B:GLN397 3.0 23.1 1.0
O B:HOH866 3.1 22.8 1.0
O B:HOH809 3.3 37.7 1.0
CA B:GLY396 3.5 22.0 1.0
CG B:GLN397 3.6 27.3 1.0
C B:GLY396 3.8 21.2 1.0
CB B:GLN397 4.0 26.7 1.0
CA B:GLY64 4.1 27.8 1.0
CA B:GLN397 4.1 23.9 1.0
O B:HOH606 4.1 9.8 0.5
CD B:GLN397 4.3 29.6 1.0
O B:HOH606 4.3 8.9 0.5
O B:HOH710 4.4 21.9 1.0
NE2 B:GLN397 4.5 30.0 1.0
N B:GLY396 4.7 22.7 1.0
N B:GLY64 4.9 27.6 1.0
ND2 B:ASN395 4.9 22.7 1.0
N B:ARG398 5.0 17.7 1.0
O B:GLY396 5.0 19.5 1.0

Chlorine binding site 9 out of 20 in 6iao

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Chlorine binding site 9 out of 20 in the Structure of Cytochrome P450 BM3 M11 Mutant in Complex with Dtt at Resolution 2.16A


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 9 of Structure of Cytochrome P450 BM3 M11 Mutant in Complex with Dtt at Resolution 2.16A within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl505

b:40.5
occ:1.00
 ND2 B:ASN283 3.3 18.2 1.0
CD1 B:PHE279 3.7 15.0 1.0
O B:HOH761 3.7 20.9 1.0
CE1 B:PHE279 3.9 13.7 1.0
CB B:LYS282 4.0 18.3 1.0
OD1 B:ASN283 4.2 20.4 1.0
CG B:ASN283 4.2 16.1 1.0
CB B:PHE374 4.6 15.7 1.0
CG B:LYS282 4.7 16.4 1.0
CE2 B:TYR278 4.8 14.8 1.0
OH B:TYR278 4.8 19.4 1.0
CG B:PHE279 5.0 12.8 1.0

Chlorine binding site 10 out of 20 in 6iao

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Chlorine binding site 10 out of 20 in the Structure of Cytochrome P450 BM3 M11 Mutant in Complex with Dtt at Resolution 2.16A


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 10 of Structure of Cytochrome P450 BM3 M11 Mutant in Complex with Dtt at Resolution 2.16A within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl506

b:47.9
occ:1.00
 N B:TYR285 3.4 21.4 1.0
C B:ASN283 3.4 16.1 1.0
CA B:ASN283 3.4 16.1 1.0
CD B:PRO284 3.4 18.2 1.0
CB B:TYR285 3.5 34.3 1.0
N B:PRO284 3.5 17.1 1.0
CB B:ASN283 3.8 15.8 1.0
O B:ASN283 3.9 15.6 1.0
CA B:TYR285 4.0 22.9 1.0
OD1 B:ASN283 4.2 20.4 1.0
C B:PRO284 4.4 22.6 1.0
N B:VAL286 4.4 16.5 1.0
CA B:PRO284 4.5 19.7 1.0
CG B:ASN283 4.5 16.1 1.0
CG B:TYR285 4.6 45.8 1.0
CG B:PRO284 4.7 18.7 1.0
C B:TYR285 4.7 17.4 1.0
N B:ASN283 4.8 15.5 1.0
O B:LYS282 4.9 19.2 1.0
CD2 B:TYR285 4.9 48.6 1.0
CG2 B:VAL286 5.0 15.6 1.0

Reference:

K.Frydenvang, M.C.A.Verkade-Vreeker, F.Dohmen, J.N.M.Commandeur, M.Rafiq, O.Mirza, F.S.Jorgensen, D.P.Geerke. Structural Analysis of Cytochrome P450 BM3 Mutant M11 in Complex with Dithiothreitol. Plos One V. 14 17292 2019.
ISSN: ESSN 1932-6203
PubMed: 31125381
DOI: 10.1371/JOURNAL.PONE.0217292
Page generated: Sat Dec 12 13:10:11 2020

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