Chlorine in PDB 6vlt: Crystal Structure of Human P450 2C9*2 Genetic Variant in Complex with Losartan
Enzymatic activity of Crystal Structure of Human P450 2C9*2 Genetic Variant in Complex with Losartan
Protein crystallography data
The structure of Crystal Structure of Human P450 2C9*2 Genetic Variant in Complex with Losartan, PDB code: 6vlt
was solved by
M.B.Shah,
with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:
Resolution Low / High (Å)
|
50.01 /
3.12
|
Space group
|
P 31
|
Cell size a, b, c (Å), α, β, γ (°)
|
238.100,
238.100,
109.851,
90.00,
90.00,
120.00
|
R / Rfree (%)
|
15.6 /
22.1
|
Other elements in 6vlt:
The structure of Crystal Structure of Human P450 2C9*2 Genetic Variant in Complex with Losartan also contains other interesting chemical elements:
Chlorine Binding Sites:
The binding sites of Chlorine atom in the Crystal Structure of Human P450 2C9*2 Genetic Variant in Complex with Losartan
(pdb code 6vlt). This binding sites where shown within
5.0 Angstroms radius around Chlorine atom.
In total 8 binding sites of Chlorine where determined in the
Crystal Structure of Human P450 2C9*2 Genetic Variant in Complex with Losartan, PDB code: 6vlt:
Jump to Chlorine binding site number:
1;
2;
3;
4;
5;
6;
7;
8;
Chlorine binding site 1 out
of 8 in 6vlt
Go back to
Chlorine Binding Sites List in 6vlt
Chlorine binding site 1 out
of 8 in the Crystal Structure of Human P450 2C9*2 Genetic Variant in Complex with Losartan
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 Human P450 2C9*2 Genetic Variant in Complex with Losartan within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:Cl502
b:1.0
occ:1.00
|
CL
|
A:LSN502
|
0.0
|
1.0
|
1.0
|
C17
|
A:LSN502
|
1.7
|
98.1
|
1.0
|
N6
|
A:LSN502
|
2.7
|
88.6
|
1.0
|
C15
|
A:LSN502
|
2.8
|
94.7
|
1.0
|
CE
|
A:MET240
|
2.9
|
83.9
|
1.0
|
CG2
|
A:VAL292
|
3.3
|
64.6
|
1.0
|
C16
|
A:LSN502
|
3.4
|
89.7
|
1.0
|
C18
|
A:LSN502
|
3.8
|
86.0
|
1.0
|
N5
|
A:LSN502
|
3.9
|
86.2
|
1.0
|
SD
|
A:MET240
|
3.9
|
92.5
|
1.0
|
CG1
|
A:VAL237
|
4.0
|
53.4
|
1.0
|
CG2
|
A:VAL237
|
4.1
|
53.7
|
1.0
|
CB
|
A:MET240
|
4.2
|
68.0
|
1.0
|
CA
|
A:VAL237
|
4.2
|
51.9
|
1.0
|
O
|
A:LSN502
|
4.2
|
81.8
|
1.0
|
O
|
A:VAL237
|
4.2
|
59.7
|
1.0
|
NH1
|
A:ARG108
|
4.3
|
97.1
|
1.0
|
CB
|
A:VAL237
|
4.4
|
50.4
|
1.0
|
CZ
|
A:ARG108
|
4.4
|
90.4
|
1.0
|
CG
|
A:MET240
|
4.5
|
74.5
|
1.0
|
CB
|
A:VAL292
|
4.7
|
58.0
|
1.0
|
C
|
A:VAL237
|
4.7
|
57.5
|
1.0
|
NE
|
A:ARG108
|
4.8
|
89.3
|
1.0
|
NH2
|
A:ARG108
|
4.9
|
87.9
|
1.0
|
O
|
A:VAL292
|
4.9
|
45.6
|
1.0
|
CG1
|
A:VAL292
|
4.9
|
60.5
|
1.0
|
|
Chlorine binding site 2 out
of 8 in 6vlt
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Chlorine Binding Sites List in 6vlt
Chlorine binding site 2 out
of 8 in the Crystal Structure of Human P450 2C9*2 Genetic Variant in Complex with Losartan
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 Human P450 2C9*2 Genetic Variant in Complex with Losartan within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:Cl502
b:0.9
occ:1.00
|
CL
|
B:LSN502
|
0.0
|
0.9
|
1.0
|
C17
|
B:LSN502
|
1.7
|
99.1
|
1.0
|
N6
|
B:LSN502
|
2.7
|
96.4
|
1.0
|
C15
|
B:LSN502
|
2.8
|
94.5
|
1.0
|
CG2
|
B:VAL292
|
3.2
|
63.1
|
1.0
|
C16
|
B:LSN502
|
3.4
|
85.0
|
1.0
|
NH2
|
B:ARG108
|
3.6
|
84.5
|
1.0
|
CB
|
B:MET240
|
3.8
|
78.1
|
1.0
|
C18
|
B:LSN502
|
3.8
|
0.3
|
1.0
|
N5
|
B:LSN502
|
3.9
|
98.0
|
1.0
|
CG1
|
B:VAL237
|
3.9
|
57.6
|
1.0
|
CG
|
B:MET240
|
4.0
|
86.7
|
1.0
|
CE
|
B:MET240
|
4.0
|
98.1
|
1.0
|
CA
|
B:VAL237
|
4.1
|
60.7
|
1.0
|
O
|
B:LSN502
|
4.1
|
69.3
|
1.0
|
CG2
|
B:VAL237
|
4.2
|
57.0
|
1.0
|
CB
|
B:VAL237
|
4.3
|
57.7
|
1.0
|
O
|
B:VAL237
|
4.4
|
64.9
|
1.0
|
CZ
|
B:ARG108
|
4.5
|
86.0
|
1.0
|
CB
|
B:VAL292
|
4.7
|
58.0
|
1.0
|
C
|
B:VAL237
|
4.8
|
61.9
|
1.0
|
SD
|
B:MET240
|
4.9
|
0.1
|
1.0
|
CD
|
B:ARG108
|
4.9
|
81.2
|
1.0
|
NE
|
B:ARG108
|
5.0
|
87.1
|
1.0
|
|
Chlorine binding site 3 out
of 8 in 6vlt
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Chlorine Binding Sites List in 6vlt
Chlorine binding site 3 out
of 8 in the Crystal Structure of Human P450 2C9*2 Genetic Variant in Complex with Losartan
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 Human P450 2C9*2 Genetic Variant in Complex with Losartan within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
C:Cl502
b:0.9
occ:1.00
|
CL
|
C:LSN502
|
0.0
|
0.9
|
1.0
|
C17
|
C:LSN502
|
1.7
|
0.9
|
1.0
|
N6
|
C:LSN502
|
2.7
|
0.4
|
1.0
|
C15
|
C:LSN502
|
2.8
|
93.9
|
1.0
|
CG2
|
C:VAL292
|
3.2
|
65.0
|
1.0
|
C16
|
C:LSN502
|
3.4
|
83.1
|
1.0
|
CE
|
C:MET240
|
3.7
|
89.5
|
1.0
|
CB
|
C:MET240
|
3.7
|
70.0
|
1.0
|
C18
|
C:LSN502
|
3.8
|
92.3
|
1.0
|
O
|
C:LSN502
|
3.8
|
69.9
|
1.0
|
N5
|
C:LSN502
|
3.9
|
88.4
|
1.0
|
CG
|
C:MET240
|
4.0
|
82.0
|
1.0
|
CG1
|
C:VAL237
|
4.2
|
54.6
|
1.0
|
CA
|
C:VAL237
|
4.2
|
55.4
|
1.0
|
CG2
|
C:VAL237
|
4.3
|
52.0
|
1.0
|
O
|
C:VAL237
|
4.4
|
61.3
|
1.0
|
CB
|
C:VAL237
|
4.4
|
52.4
|
1.0
|
CZ
|
C:ARG108
|
4.6
|
89.4
|
1.0
|
NH2
|
C:ARG108
|
4.6
|
87.7
|
1.0
|
NE
|
C:ARG108
|
4.6
|
88.8
|
1.0
|
SD
|
C:MET240
|
4.6
|
0.8
|
1.0
|
CD
|
C:ARG108
|
4.7
|
82.0
|
1.0
|
CB
|
C:VAL292
|
4.7
|
57.3
|
1.0
|
O
|
C:VAL292
|
4.7
|
44.6
|
1.0
|
C
|
C:VAL237
|
4.8
|
57.4
|
1.0
|
|
Chlorine binding site 4 out
of 8 in 6vlt
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Chlorine Binding Sites List in 6vlt
Chlorine binding site 4 out
of 8 in the Crystal Structure of Human P450 2C9*2 Genetic Variant in Complex with Losartan
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 Human P450 2C9*2 Genetic Variant in Complex with Losartan within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
D:Cl502
b:0.5
occ:1.00
|
CL
|
D:LSN502
|
0.0
|
0.5
|
1.0
|
C17
|
D:LSN502
|
1.7
|
99.0
|
1.0
|
N6
|
D:LSN502
|
2.7
|
91.8
|
1.0
|
C15
|
D:LSN502
|
2.8
|
95.7
|
1.0
|
CG1
|
D:VAL292
|
3.3
|
64.7
|
1.0
|
C16
|
D:LSN502
|
3.4
|
90.8
|
1.0
|
CE
|
D:MET240
|
3.8
|
93.0
|
1.0
|
C18
|
D:LSN502
|
3.8
|
89.3
|
1.0
|
N5
|
D:LSN502
|
3.9
|
90.5
|
1.0
|
NH1
|
D:ARG108
|
3.9
|
86.7
|
1.0
|
CB
|
D:MET240
|
3.9
|
75.5
|
1.0
|
CG1
|
D:VAL237
|
4.1
|
53.6
|
1.0
|
O
|
D:LSN502
|
4.1
|
80.6
|
1.0
|
CG2
|
D:VAL237
|
4.2
|
50.6
|
1.0
|
CA
|
D:VAL237
|
4.3
|
51.9
|
1.0
|
O
|
D:VAL237
|
4.4
|
61.8
|
1.0
|
CB
|
D:VAL237
|
4.4
|
50.4
|
1.0
|
CG
|
D:MET240
|
4.4
|
82.4
|
1.0
|
CZ
|
D:ARG108
|
4.6
|
88.9
|
1.0
|
CB
|
D:VAL292
|
4.8
|
60.4
|
1.0
|
C
|
D:VAL237
|
4.8
|
58.6
|
1.0
|
O
|
D:VAL292
|
4.8
|
57.4
|
1.0
|
SD
|
D:MET240
|
4.9
|
0.2
|
1.0
|
|
Chlorine binding site 5 out
of 8 in 6vlt
Go back to
Chlorine Binding Sites List in 6vlt
Chlorine binding site 5 out
of 8 in the Crystal Structure of Human P450 2C9*2 Genetic Variant in Complex with Losartan
Mono view
Stereo pair view
|
A full contact list of Chlorine with other atoms in the Cl binding
site number 5 of Crystal Structure of Human P450 2C9*2 Genetic Variant in Complex with Losartan within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
E:Cl503
b:88.7
occ:1.00
|
CL
|
E:LSN503
|
0.0
|
88.7
|
1.0
|
C17
|
E:LSN503
|
1.7
|
72.0
|
1.0
|
N6
|
E:LSN503
|
2.7
|
70.5
|
1.0
|
C15
|
E:LSN503
|
2.8
|
67.1
|
1.0
|
CG2
|
E:VAL292
|
3.3
|
72.2
|
1.0
|
C16
|
E:LSN503
|
3.4
|
70.7
|
1.0
|
CB
|
E:MET240
|
3.7
|
76.3
|
1.0
|
C18
|
E:LSN503
|
3.8
|
70.6
|
1.0
|
N5
|
E:LSN503
|
3.9
|
70.1
|
1.0
|
CG
|
E:MET240
|
3.9
|
90.9
|
1.0
|
CG1
|
E:VAL237
|
4.0
|
67.4
|
1.0
|
NH1
|
E:ARG108
|
4.0
|
91.8
|
1.0
|
O
|
E:LSN503
|
4.1
|
69.1
|
1.0
|
CG2
|
E:VAL237
|
4.2
|
64.9
|
1.0
|
CA
|
E:VAL237
|
4.4
|
65.6
|
1.0
|
CB
|
E:VAL237
|
4.4
|
64.8
|
1.0
|
CZ
|
E:ARG108
|
4.4
|
90.7
|
1.0
|
O
|
E:VAL237
|
4.7
|
65.3
|
1.0
|
CB
|
E:VAL292
|
4.8
|
62.6
|
1.0
|
NE
|
E:ARG108
|
4.9
|
93.4
|
1.0
|
NH2
|
E:ARG108
|
5.0
|
95.5
|
1.0
|
O
|
E:VAL292
|
5.0
|
64.2
|
1.0
|
CD
|
E:ARG108
|
5.0
|
85.6
|
1.0
|
|
Chlorine binding site 6 out
of 8 in 6vlt
Go back to
Chlorine Binding Sites List in 6vlt
Chlorine binding site 6 out
of 8 in the Crystal Structure of Human P450 2C9*2 Genetic Variant in Complex with Losartan
Mono view
Stereo pair view
|
A full contact list of Chlorine with other atoms in the Cl binding
site number 6 of Crystal Structure of Human P450 2C9*2 Genetic Variant in Complex with Losartan within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
F:Cl503
b:0.8
occ:1.00
|
CL
|
F:LSN503
|
0.0
|
0.8
|
1.0
|
C17
|
F:LSN503
|
1.7
|
90.6
|
1.0
|
N6
|
F:LSN503
|
2.7
|
86.5
|
1.0
|
C15
|
F:LSN503
|
2.8
|
87.7
|
1.0
|
CG2
|
F:VAL292
|
3.3
|
78.1
|
1.0
|
C16
|
F:LSN503
|
3.4
|
88.3
|
1.0
|
NH1
|
F:ARG108
|
3.7
|
97.4
|
1.0
|
C18
|
F:LSN503
|
3.8
|
79.3
|
1.0
|
N5
|
F:LSN503
|
3.9
|
84.4
|
1.0
|
SD
|
F:MET240
|
4.0
|
0.4
|
1.0
|
O
|
F:LSN503
|
4.2
|
73.9
|
1.0
|
CZ
|
F:ARG108
|
4.2
|
98.0
|
1.0
|
CG2
|
F:VAL237
|
4.3
|
96.4
|
1.0
|
CB
|
F:MET240
|
4.3
|
91.0
|
1.0
|
CG1
|
F:VAL237
|
4.5
|
92.5
|
1.0
|
CA
|
F:VAL237
|
4.5
|
84.8
|
1.0
|
O
|
F:VAL237
|
4.5
|
75.2
|
1.0
|
CB
|
F:VAL292
|
4.6
|
73.4
|
1.0
|
CD
|
F:ARG108
|
4.6
|
90.3
|
1.0
|
NE
|
F:ARG108
|
4.6
|
87.4
|
1.0
|
CB
|
F:VAL237
|
4.7
|
91.6
|
1.0
|
CG1
|
F:VAL292
|
4.8
|
73.2
|
1.0
|
CG
|
F:MET240
|
4.9
|
97.4
|
1.0
|
NH2
|
F:ARG108
|
4.9
|
0.6
|
1.0
|
C
|
F:VAL237
|
5.0
|
79.2
|
1.0
|
O
|
F:VAL292
|
5.0
|
71.5
|
1.0
|
|
Chlorine binding site 7 out
of 8 in 6vlt
Go back to
Chlorine Binding Sites List in 6vlt
Chlorine binding site 7 out
of 8 in the Crystal Structure of Human P450 2C9*2 Genetic Variant in Complex with Losartan
Mono view
Stereo pair view
|
A full contact list of Chlorine with other atoms in the Cl binding
site number 7 of Crystal Structure of Human P450 2C9*2 Genetic Variant in Complex with Losartan within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
G:Cl503
b:0.1
occ:1.00
|
CL
|
G:LSN503
|
0.0
|
0.1
|
1.0
|
C17
|
G:LSN503
|
1.7
|
91.0
|
1.0
|
N6
|
G:LSN503
|
2.7
|
88.8
|
1.0
|
C15
|
G:LSN503
|
2.8
|
87.3
|
1.0
|
CG2
|
G:VAL292
|
3.2
|
81.6
|
1.0
|
C16
|
G:LSN503
|
3.4
|
88.3
|
1.0
|
NH1
|
G:ARG108
|
3.5
|
0.7
|
1.0
|
CE
|
G:MET240
|
3.6
|
0.2
|
1.0
|
C18
|
G:LSN503
|
3.8
|
83.9
|
1.0
|
N5
|
G:LSN503
|
3.9
|
89.3
|
1.0
|
O
|
G:LSN503
|
4.1
|
77.0
|
1.0
|
CG2
|
G:VAL237
|
4.4
|
93.2
|
1.0
|
CG1
|
G:VAL237
|
4.5
|
89.0
|
1.0
|
SD
|
G:MET240
|
4.5
|
0.7
|
1.0
|
CB
|
G:VAL292
|
4.5
|
77.0
|
1.0
|
CZ
|
G:ARG108
|
4.6
|
0.8
|
1.0
|
CA
|
G:VAL237
|
4.6
|
85.4
|
1.0
|
CG1
|
G:VAL292
|
4.7
|
74.5
|
1.0
|
CB
|
G:MET240
|
4.7
|
92.9
|
1.0
|
O
|
G:VAL237
|
4.7
|
79.3
|
1.0
|
CB
|
G:VAL237
|
4.7
|
88.1
|
1.0
|
O
|
G:VAL292
|
4.8
|
65.3
|
1.0
|
|
Chlorine binding site 8 out
of 8 in 6vlt
Go back to
Chlorine Binding Sites List in 6vlt
Chlorine binding site 8 out
of 8 in the Crystal Structure of Human P450 2C9*2 Genetic Variant in Complex with Losartan
Mono view
Stereo pair view
|
A full contact list of Chlorine with other atoms in the Cl binding
site number 8 of Crystal Structure of Human P450 2C9*2 Genetic Variant in Complex with Losartan within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
H:Cl503
b:93.8
occ:1.00
|
CL
|
H:LSN503
|
0.0
|
93.8
|
1.0
|
C17
|
H:LSN503
|
1.7
|
76.7
|
1.0
|
N6
|
H:LSN503
|
2.7
|
75.8
|
1.0
|
C15
|
H:LSN503
|
2.8
|
73.3
|
1.0
|
C16
|
H:LSN503
|
3.4
|
77.2
|
1.0
|
C18
|
H:LSN503
|
3.8
|
75.8
|
1.0
|
CG2
|
H:VAL292
|
3.8
|
62.9
|
1.0
|
N5
|
H:LSN503
|
3.9
|
75.5
|
1.0
|
NH2
|
H:ARG108
|
3.9
|
84.2
|
1.0
|
CG1
|
H:VAL237
|
3.9
|
68.3
|
1.0
|
CB
|
H:MET240
|
4.0
|
81.8
|
1.0
|
O
|
H:LSN503
|
4.2
|
70.4
|
1.0
|
CB
|
H:VAL292
|
4.2
|
60.9
|
1.0
|
CE
|
H:MET240
|
4.2
|
0.6
|
1.0
|
CZ
|
H:ARG108
|
4.3
|
81.8
|
1.0
|
CG2
|
H:VAL237
|
4.3
|
68.4
|
1.0
|
O
|
H:VAL292
|
4.4
|
69.5
|
1.0
|
CB
|
H:VAL237
|
4.5
|
67.9
|
1.0
|
CG
|
H:MET240
|
4.5
|
91.7
|
1.0
|
CA
|
H:VAL237
|
4.5
|
70.9
|
1.0
|
O
|
H:VAL237
|
4.6
|
73.5
|
1.0
|
NH1
|
H:ARG108
|
4.7
|
82.7
|
1.0
|
NE
|
H:ARG108
|
4.7
|
80.2
|
1.0
|
CD
|
H:ARG108
|
4.9
|
84.4
|
1.0
|
C
|
H:VAL292
|
5.0
|
64.5
|
1.0
|
|
Reference:
S.J.Parikh,
C.M.Evans,
J.O.Obi,
Q.Zhang,
K.Maekawa,
K.C.Glass,
M.B.Shah.
Structure of Cytochrome P450 2C9*2 in Complex with Losartan: Insights Into the Effect of Genetic Polymorphism. Mol.Pharmacol. V. 98 529 2020.
ISSN: ESSN 1521-0111
PubMed: 32938720
DOI: 10.1124/MOLPHARM.120.000042
Page generated: Mon Jul 29 16:24:23 2024
|