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Chlorine in PDB 4dnz: The Crystal Structures of CYP199A4

Protein crystallography data

The structure of The Crystal Structures of CYP199A4, PDB code: 4dnz was solved by W.Zhou, S.G.Bell, W.Yang, A.B.H.Tan, R.Zhou, E.O.D.Johnson, A.Zhang, Z.Rao, L.-L.Wong, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 34.64 / 2.60
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 105.305, 143.229, 171.596, 90.00, 90.00, 90.00
R / Rfree (%) 19.8 / 25.6

Other elements in 4dnz:

The structure of The Crystal Structures of CYP199A4 also contains other interesting chemical elements:

Iron (Fe) 4 atoms

Chlorine Binding Sites:

The binding sites of Chlorine atom in the The Crystal Structures of CYP199A4 (pdb code 4dnz). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the The Crystal Structures of CYP199A4, PDB code: 4dnz:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in 4dnz

Go back to Chlorine Binding Sites List in 4dnz
Chlorine binding site 1 out of 4 in the The Crystal Structures of CYP199A4


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of The Crystal Structures of CYP199A4 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl504

b:28.4
occ:1.00
OH A:TYR177 3.0 27.4 1.0
CG A:GLN203 3.5 27.0 1.0
CD A:ARG92 3.8 31.3 1.0
CE1 A:TYR177 3.9 25.4 1.0
NE2 A:GLN203 3.9 27.4 1.0
CZ A:TYR177 3.9 24.3 1.0
CD A:ARG243 3.9 21.1 1.0
NH1 A:ARG92 4.0 28.6 1.0
NH2 A:ARG243 4.1 20.5 1.0
CD A:GLN203 4.2 27.3 1.0
CB A:GLN203 4.3 27.1 1.0
CB A:ARG92 4.5 29.4 1.0
CG A:ARG243 4.5 24.5 1.0
NE A:ARG243 4.6 21.8 1.0
CZ A:ARG243 4.7 24.1 1.0
CH2 A:TRP91 4.7 22.7 1.0
CA A:GLN203 4.7 27.2 1.0
CG A:ARG92 4.7 30.8 1.0
NE A:ARG92 4.8 31.8 1.0
CZ A:ARG92 4.9 32.7 1.0
CZ3 A:TRP91 4.9 21.5 1.0

Chlorine binding site 2 out of 4 in 4dnz

Go back to Chlorine Binding Sites List in 4dnz
Chlorine binding site 2 out of 4 in the The Crystal Structures of CYP199A4


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of The Crystal Structures of CYP199A4 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl504

b:40.3
occ:1.00
OH B:TYR177 2.8 26.9 1.0
NE2 B:GLN203 3.4 33.7 1.0
CG B:GLN203 3.5 29.4 1.0
CE1 B:TYR177 3.7 25.4 1.0
CZ B:TYR177 3.7 26.3 1.0
CB B:GLN203 3.9 27.1 1.0
CD B:GLN203 4.0 33.1 1.0
CD B:ARG92 4.0 34.3 1.0
NH1 B:ARG92 4.2 29.3 1.0
CA B:GLN203 4.3 27.1 1.0
CD B:ARG243 4.3 25.7 1.0
NH2 B:ARG243 4.6 32.7 1.0
CB B:ARG92 4.7 33.7 1.0
CH2 B:TRP91 4.8 29.4 1.0
NE B:ARG243 4.8 29.8 1.0
CG B:ARG243 4.9 26.4 1.0
NE B:ARG92 5.0 34.5 1.0
CG B:ARG92 5.0 32.3 1.0
CZ B:ARG243 5.0 30.6 1.0
CD1 B:TYR177 5.0 23.4 1.0

Chlorine binding site 3 out of 4 in 4dnz

Go back to Chlorine Binding Sites List in 4dnz
Chlorine binding site 3 out of 4 in the The Crystal Structures of CYP199A4


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of The Crystal Structures of CYP199A4 within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl504

b:62.5
occ:1.00
OH C:TYR177 2.8 37.6 1.0
NH1 C:ARG92 3.5 54.1 1.0
CD C:ARG92 3.6 50.8 1.0
NE2 C:GLN203 3.7 48.6 1.0
CD C:ARG243 3.7 34.3 1.0
CZ C:TYR177 3.8 39.5 1.0
CE1 C:TYR177 3.8 38.0 1.0
NH2 C:ARG243 4.2 40.7 1.0
NE C:ARG243 4.2 39.4 1.0
CG C:GLN203 4.3 48.7 1.0
CG C:ARG243 4.4 35.2 1.0
CD C:GLN203 4.4 50.4 1.0
CZ C:ARG243 4.5 41.0 1.0
CZ C:ARG92 4.5 54.1 1.0
NE C:ARG92 4.5 52.9 1.0
O C:HOH666 4.5 25.9 1.0
CB C:ARG92 4.5 46.2 1.0
CG C:ARG92 4.6 47.8 1.0
CB C:GLN203 4.6 47.9 1.0
CH2 C:TRP91 4.7 43.5 1.0
CA C:GLN203 4.9 47.2 1.0

Chlorine binding site 4 out of 4 in 4dnz

Go back to Chlorine Binding Sites List in 4dnz
Chlorine binding site 4 out of 4 in the The Crystal Structures of CYP199A4


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of The Crystal Structures of CYP199A4 within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Cl504

b:64.3
occ:1.00
NE2 D:GLN203 3.3 57.7 1.0
OH D:TYR177 3.3 57.1 1.0
CE1 D:TYR177 3.7 55.5 1.0
CG D:GLN203 3.7 59.2 1.0
CD D:ARG92 3.8 52.9 1.0
NH1 D:ARG92 4.0 51.9 1.0
CD D:ARG243 4.0 32.6 1.0
CZ D:TYR177 4.0 56.5 1.0
CD D:GLN203 4.0 60.7 1.0
NH2 D:ARG243 4.0 33.9 1.0
CB D:GLN203 4.2 58.4 1.0
CB D:ARG92 4.3 54.8 1.0
NE D:ARG243 4.5 35.6 1.0
CZ D:ARG243 4.6 35.1 1.0
CA D:GLN203 4.6 58.6 1.0
CG D:ARG92 4.7 54.6 1.0
NE D:ARG92 4.8 54.0 1.0
CG D:ARG243 4.8 36.2 1.0
CZ D:ARG92 4.9 53.2 1.0
CD1 D:TYR177 4.9 55.0 1.0

Reference:

S.G.Bell, W.Yang, A.B.H.Tan, R.Zhou, E.O.D.Johnson, A.Zhang, W.Zhou, Z.Rao, L.-L.Wong. The Crystal Structures of 4-Methoxybenzoate Bound CYP199A2 and CYP199A4: Structural Changes on Substrate Binding and the Identification of An Anion Binding Site Dalton Trans V. 41 8703 2012.
ISSN: ISSN 1477-9226
PubMed: 22695988
DOI: 10.1039/C2DT30783A
Page generated: Sun Jul 21 12:12:31 2024

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