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Chlorine in PDB 5xxi: Crystal Structure of CYP2C9 in Complex with Multiple Losartan Molecules

Enzymatic activity of Crystal Structure of CYP2C9 in Complex with Multiple Losartan Molecules

All present enzymatic activity of Crystal Structure of CYP2C9 in Complex with Multiple Losartan Molecules:
1.14.13.48; 1.14.13.49; 1.14.13.80; 1.14.99.38;

Protein crystallography data

The structure of Crystal Structure of CYP2C9 in Complex with Multiple Losartan Molecules, PDB code: 5xxi was solved by K.Maekawa, M.Adachi, M.B.Shah, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 43.63 / 2.30
Space group I 2 2 2
Cell size a, b, c (Å), α, β, γ (°) 74.571, 142.958, 161.420, 90.00, 90.00, 90.00
R / Rfree (%) 20.4 / 26.9

Other elements in 5xxi:

The structure of Crystal Structure of CYP2C9 in Complex with Multiple Losartan Molecules also contains other interesting chemical elements:

Potassium (K) 1 atom
Iron (Fe) 1 atom

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structure of CYP2C9 in Complex with Multiple Losartan Molecules (pdb code 5xxi). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the Crystal Structure of CYP2C9 in Complex with Multiple Losartan Molecules, PDB code: 5xxi:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in 5xxi

Go back to Chlorine Binding Sites List in 5xxi
Chlorine binding site 1 out of 4 in the Crystal Structure of CYP2C9 in Complex with Multiple Losartan Molecules


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Crystal Structure of CYP2C9 in Complex with Multiple Losartan Molecules within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl501

b:84.5
occ:1.00
 CL A:LSN501 0.0 84.5 1.0
C17 A:LSN501 1.8 78.3 1.0
N6 A:LSN501 2.9 73.7 1.0
C15 A:LSN501 2.9 67.3 1.0
C16 A:LSN501 3.4 79.7 1.0
CG2 A:VAL237 3.7 54.7 1.0
ND2 A:ASN204 3.7 54.3 1.0
CB A:ALA106 3.9 84.4 1.0
CB A:LEU233 4.0 51.9 1.0
N5 A:LSN501 4.0 69.5 1.0
C18 A:LSN501 4.0 71.7 1.0
O A:ALA106 4.1 84.5 1.0
O A:LSN501 4.1 96.0 1.0
CD1 A:LEU208 4.1 51.9 1.0
O A:LEU233 4.4 64.8 1.0
CD2 A:LEU233 4.5 54.6 1.0
C A:LEU233 4.5 58.3 1.0
CG A:ASN204 4.5 62.2 1.0
CG A:LEU233 4.6 62.0 1.0
CD2 A:LEU208 4.6 48.9 1.0
CD1 A:LEU233 4.6 57.5 1.0
CA A:LEU233 4.7 63.4 1.0
CD A:ARG108 4.8 77.5 1.0
CB A:ASN204 4.8 59.4 1.0
CG A:LEU208 4.8 53.2 1.0
CG A:ARG108 4.8 81.0 1.0
CA A:ALA106 4.9 84.5 1.0
C A:ALA106 4.9 84.5 1.0

Chlorine binding site 2 out of 4 in 5xxi

Go back to Chlorine Binding Sites List in 5xxi
Chlorine binding site 2 out of 4 in the Crystal Structure of CYP2C9 in Complex with Multiple Losartan Molecules


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Crystal Structure of CYP2C9 in Complex with Multiple Losartan Molecules within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl502

b:0.7
occ:1.00
 CL A:LSN502 0.0 0.7 1.0
C17 A:LSN502 1.4 83.2 1.0
N6 A:LSN502 2.5 80.9 1.0
C15 A:LSN502 2.7 64.1 1.0
NZ A:LYS232 2.9 78.6 1.0
CD A:LYS232 3.0 61.2 1.0
CE A:LYS232 3.1 63.7 1.0
C16 A:LSN502 3.4 69.9 1.0
NZ A:LYS235 3.6 87.4 1.0
C18 A:LSN502 3.7 72.5 1.0
N5 A:LSN502 3.8 66.4 1.0
CG A:LYS232 4.0 53.0 1.0
CD A:LYS235 4.3 89.4 1.0
CB A:LYS232 4.3 47.9 1.0
CE A:LYS235 4.4 87.5 1.0
CA A:LYS232 4.7 53.8 1.0
O A:LSN502 4.7 70.0 1.0

Chlorine binding site 3 out of 4 in 5xxi

Go back to Chlorine Binding Sites List in 5xxi
Chlorine binding site 3 out of 4 in the Crystal Structure of CYP2C9 in Complex with Multiple Losartan Molecules


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Crystal Structure of CYP2C9 in Complex with Multiple Losartan Molecules within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl503

b:0.9
occ:0.70
 CL A:LSN503 0.0 0.9 0.7
C17 A:LSN503 1.4 0.2 0.7
N6 A:LSN503 1.5 81.7 0.3
O A:GLN214 2.1 68.3 1.0
ND2 A:ASN218 2.3 73.4 1.0
C18 A:LSN503 2.6 75.0 0.3
C17 A:LSN503 2.6 82.6 0.3
N6 A:LSN503 2.6 0.1 0.7
C15 A:LSN503 2.7 0.1 0.7
CG A:ASN218 3.1 75.2 1.0
C A:GLN214 3.1 67.1 1.0
CB A:ASN218 3.2 75.7 1.0
C19 A:LSN503 3.2 74.1 0.3
CL A:LSN503 3.2 83.3 0.3
C16 A:LSN503 3.4 0.9 0.7
CA A:ILE215 3.4 71.0 1.0
N A:ILE215 3.7 69.3 1.0
N5 A:LSN503 3.7 80.9 0.3
C15 A:LSN503 3.8 81.7 0.3
N5 A:LSN503 3.8 0.8 0.7
C18 A:LSN503 3.8 0.6 0.7
O A:ILE215 3.8 71.3 1.0
C A:ILE215 4.1 71.5 1.0
OD1 A:ASN218 4.2 73.0 1.0
C20 A:LSN503 4.3 66.7 0.3
CZ A:PHE69 4.4 93.2 1.0
CA A:GLN214 4.4 65.4 1.0
O A:LSN503 4.4 0.9 0.7
CG A:PHE100 4.4 81.8 1.0
CD1 A:PHE100 4.5 84.9 1.0
CB A:ILE215 4.6 71.5 1.0
CA A:ASN218 4.6 76.4 1.0
CB A:PHE100 4.6 78.7 1.0
CG1 A:ILE215 4.7 71.4 1.0
OE1 A:GLN214 4.8 71.8 1.0
CD2 A:PHE100 4.9 82.9 1.0
CE2 A:PHE69 4.9 92.9 1.0
CE1 A:PHE100 4.9 87.0 1.0
O A:ILE213 4.9 58.1 1.0
N A:ASN218 4.9 75.5 1.0

Chlorine binding site 4 out of 4 in 5xxi

Go back to Chlorine Binding Sites List in 5xxi
Chlorine binding site 4 out of 4 in the Crystal Structure of CYP2C9 in Complex with Multiple Losartan Molecules


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Crystal Structure of CYP2C9 in Complex with Multiple Losartan Molecules within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl503

b:83.3
occ:0.30
 CL A:LSN503 0.0 83.3 0.3
C17 A:LSN503 1.5 82.6 0.3
N6 A:LSN503 1.5 0.1 0.7
C17 A:LSN503 2.6 0.2 0.7
C18 A:LSN503 2.7 0.6 0.7
N6 A:LSN503 2.7 81.7 0.3
C15 A:LSN503 2.7 81.7 0.3
ND2 A:ASN218 2.7 73.4 1.0
CD2 A:LEU102 3.1 72.5 1.0
CL A:LSN503 3.2 0.9 0.7
C19 A:LSN503 3.3 0.9 0.7
O A:GLN214 3.4 68.3 1.0
C16 A:LSN503 3.4 75.4 0.3
CB A:LEU102 3.4 77.3 1.0
O A:LSN503 3.5 78.4 0.3
CG A:LEU102 3.5 76.2 1.0
OE1 A:GLN214 3.6 71.8 1.0
CG A:ASN218 3.7 75.2 1.0
N5 A:LSN503 3.8 0.8 0.7
C15 A:LSN503 3.8 0.1 0.7
C18 A:LSN503 3.8 75.0 0.3
N5 A:LSN503 3.9 80.9 0.3
C20 A:LSN503 3.9 0.7 0.7
C22 A:LSN503 4.0 67.6 0.7
CB A:PHE100 4.0 78.7 1.0
OD1 A:ASN218 4.1 73.0 1.0
C21 A:LSN503 4.1 90.8 0.7
C A:GLN214 4.3 67.1 1.0
CD A:GLN214 4.4 74.0 1.0
CA A:GLN214 4.5 65.4 1.0
CG A:PHE100 4.5 81.8 1.0
CD2 A:PHE100 4.7 82.9 1.0
CA A:LEU102 4.7 81.2 1.0
C13 A:LSN503 4.7 58.8 0.3
NE2 A:GLN214 4.7 76.6 1.0
O A:ILE213 4.8 58.1 1.0
C10 A:LSN503 4.8 0.7 0.7
CB A:ASN218 4.9 75.7 1.0
N A:LEU102 4.9 74.7 1.0

Reference:

K.Maekawa, M.Adachi, Y.Matsuzawa, Q.Zhang, R.Kuroki, Y.Saito, M.B.Shah. Structural Basis of Single-Nucleotide Polymorphisms in Cytochrome P450 2C9 Biochemistry V. 56 5476 2017.
ISSN: ISSN 1520-4995
PubMed: 28972767
DOI: 10.1021/ACS.BIOCHEM.7B00795
Page generated: Fri Jul 26 21:12:44 2024

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