Chlorine in PDB 6wy0: Crystal Structure of Myeloperoxidase Subform C (Mpo) Complex with Compound-40 A.K.A 7-[(1R)-1-Phenyl-3-{[(1R,4R)-4- Phenylcyclohexyl]Amino}Propyl]-3H-[1,2,3]Triazolo[4,5-B]Pyridin-5- Amine
Enzymatic activity of Crystal Structure of Myeloperoxidase Subform C (Mpo) Complex with Compound-40 A.K.A 7-[(1R)-1-Phenyl-3-{[(1R,4R)-4- Phenylcyclohexyl]Amino}Propyl]-3H-[1,2,3]Triazolo[4,5-B]Pyridin-5- Amine
All present enzymatic activity of Crystal Structure of Myeloperoxidase Subform C (Mpo) Complex with Compound-40 A.K.A 7-[(1R)-1-Phenyl-3-{[(1R,4R)-4- Phenylcyclohexyl]Amino}Propyl]-3H-[1,2,3]Triazolo[4,5-B]Pyridin-5- Amine:
1.11.2.2;
Protein crystallography data
The structure of Crystal Structure of Myeloperoxidase Subform C (Mpo) Complex with Compound-40 A.K.A 7-[(1R)-1-Phenyl-3-{[(1R,4R)-4- Phenylcyclohexyl]Amino}Propyl]-3H-[1,2,3]Triazolo[4,5-B]Pyridin-5- Amine, PDB code: 6wy0
was solved by
J.A.Khan,
with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:
Resolution Low / High (Å)
|
47.69 /
2.80
|
Space group
|
C 2 2 21
|
Cell size a, b, c (Å), α, β, γ (°)
|
145.348,
151.402,
229.728,
90.00,
90.00,
90.00
|
R / Rfree (%)
|
18.5 /
21.6
|
Other elements in 6wy0:
The structure of Crystal Structure of Myeloperoxidase Subform C (Mpo) Complex with Compound-40 A.K.A 7-[(1R)-1-Phenyl-3-{[(1R,4R)-4- Phenylcyclohexyl]Amino}Propyl]-3H-[1,2,3]Triazolo[4,5-B]Pyridin-5- Amine also contains other interesting chemical elements:
Chlorine Binding Sites:
The binding sites of Chlorine atom in the Crystal Structure of Myeloperoxidase Subform C (Mpo) Complex with Compound-40 A.K.A 7-[(1R)-1-Phenyl-3-{[(1R,4R)-4- Phenylcyclohexyl]Amino}Propyl]-3H-[1,2,3]Triazolo[4,5-B]Pyridin-5- Amine
(pdb code 6wy0). 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 Myeloperoxidase Subform C (Mpo) Complex with Compound-40 A.K.A 7-[(1R)-1-Phenyl-3-{[(1R,4R)-4- Phenylcyclohexyl]Amino}Propyl]-3H-[1,2,3]Triazolo[4,5-B]Pyridin-5- Amine, PDB code: 6wy0:
Jump to Chlorine binding site number:
1;
2;
3;
4;
5;
6;
7;
8;
Chlorine binding site 1 out
of 8 in 6wy0
Go back to
Chlorine Binding Sites List in 6wy0
Chlorine binding site 1 out
of 8 in the Crystal Structure of Myeloperoxidase Subform C (Mpo) Complex with Compound-40 A.K.A 7-[(1R)-1-Phenyl-3-{[(1R,4R)-4- Phenylcyclohexyl]Amino}Propyl]-3H-[1,2,3]Triazolo[4,5-B]Pyridin-5- Amine
![](/pictures/CL/pdb/wy/6wy0-CL-sphere_01.jpg) Mono view
![](/pictures/CL/pdb/wy/6wy0-CL-sphere_01_stereo.jpg) Stereo pair view
|
A full contact list of Chlorine with other atoms in the Cl binding
site number 1 of Crystal Structure of Myeloperoxidase Subform C (Mpo) Complex with Compound-40 A.K.A 7-[(1R)-1-Phenyl-3-{[(1R,4R)-4- Phenylcyclohexyl]Amino}Propyl]-3H-[1,2,3]Triazolo[4,5-B]Pyridin-5- Amine within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:Cl610
b:38.4
occ:1.00
|
N
|
A:TRP32
|
3.1
|
35.0
|
1.0
|
CH2
|
B:TRP436
|
3.4
|
36.8
|
1.0
|
N
|
B:VAL327
|
3.4
|
38.3
|
1.0
|
CA
|
A:ARG31
|
3.7
|
34.8
|
1.0
|
CB
|
B:VAL327
|
3.8
|
38.0
|
1.0
|
CZ2
|
B:TRP436
|
3.8
|
36.3
|
1.0
|
CB
|
B:ASN326
|
3.8
|
37.7
|
1.0
|
CG1
|
B:VAL327
|
3.9
|
37.6
|
1.0
|
C
|
A:ARG31
|
3.9
|
34.5
|
1.0
|
N
|
B:ASN326
|
3.9
|
37.1
|
1.0
|
CA
|
A:TRP32
|
4.1
|
34.9
|
1.0
|
N
|
A:LEU33
|
4.1
|
33.6
|
1.0
|
CA
|
B:VAL327
|
4.2
|
37.9
|
1.0
|
CA
|
B:ASN326
|
4.2
|
37.4
|
1.0
|
C
|
B:ASN326
|
4.3
|
38.5
|
1.0
|
O
|
A:VAL30
|
4.3
|
38.0
|
1.0
|
CB
|
A:TRP32
|
4.3
|
34.1
|
1.0
|
CB
|
A:ARG31
|
4.3
|
35.2
|
1.0
|
CB
|
B:ALA325
|
4.5
|
38.1
|
1.0
|
CD2
|
B:LEU430
|
4.5
|
36.4
|
1.0
|
O
|
A:LEU33
|
4.5
|
33.2
|
1.0
|
CZ3
|
B:TRP436
|
4.5
|
36.8
|
1.0
|
CG
|
A:ARG31
|
4.6
|
36.0
|
1.0
|
C
|
A:TRP32
|
4.6
|
35.0
|
1.0
|
C
|
B:ALA325
|
4.7
|
37.6
|
1.0
|
CD
|
A:ARG31
|
4.7
|
40.2
|
1.0
|
NH1
|
A:ARG31
|
4.8
|
43.3
|
1.0
|
N
|
A:ARG31
|
4.8
|
35.9
|
1.0
|
CG
|
A:TRP32
|
4.9
|
33.0
|
1.0
|
CA
|
B:ALA325
|
5.0
|
38.4
|
1.0
|
|
Chlorine binding site 2 out
of 8 in 6wy0
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Chlorine Binding Sites List in 6wy0
Chlorine binding site 2 out
of 8 in the Crystal Structure of Myeloperoxidase Subform C (Mpo) Complex with Compound-40 A.K.A 7-[(1R)-1-Phenyl-3-{[(1R,4R)-4- Phenylcyclohexyl]Amino}Propyl]-3H-[1,2,3]Triazolo[4,5-B]Pyridin-5- Amine
![](/pictures/CL/pdb/wy/6wy0-CL-sphere_02.jpg) Mono view
![](/pictures/CL/pdb/wy/6wy0-CL-sphere_02_stereo.jpg) Stereo pair view
|
A full contact list of Chlorine with other atoms in the Cl binding
site number 2 of Crystal Structure of Myeloperoxidase Subform C (Mpo) Complex with Compound-40 A.K.A 7-[(1R)-1-Phenyl-3-{[(1R,4R)-4- Phenylcyclohexyl]Amino}Propyl]-3H-[1,2,3]Triazolo[4,5-B]Pyridin-5- Amine within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:Cl611
b:60.9
occ:1.00
|
N
|
B:GLN201
|
3.6
|
91.2
|
1.0
|
N
|
B:PHE213
|
3.7
|
83.1
|
1.0
|
CB
|
B:PHE213
|
4.1
|
84.0
|
1.0
|
ND2
|
B:ASN200
|
4.2
|
94.5
|
1.0
|
CA
|
B:ASN200
|
4.2
|
89.9
|
1.0
|
CG
|
B:ASN200
|
4.2
|
94.5
|
1.0
|
CD2
|
B:PHE213
|
4.3
|
85.6
|
1.0
|
OD1
|
B:ASN200
|
4.3
|
95.4
|
1.0
|
CB
|
B:GLN201
|
4.4
|
93.6
|
1.0
|
C
|
B:ASN200
|
4.4
|
91.1
|
1.0
|
CA
|
B:PRO212
|
4.4
|
82.2
|
1.0
|
CA
|
B:PHE213
|
4.5
|
83.8
|
1.0
|
CA
|
B:GLN201
|
4.5
|
91.5
|
1.0
|
C
|
B:PRO212
|
4.6
|
82.6
|
1.0
|
CG
|
B:PHE213
|
4.6
|
84.9
|
1.0
|
CB
|
B:PRO212
|
4.6
|
83.0
|
1.0
|
CG
|
B:GLN201
|
4.7
|
98.2
|
1.0
|
N
|
B:ARG202
|
4.7
|
90.6
|
1.0
|
CB
|
B:ASN200
|
4.8
|
91.5
|
1.0
|
O
|
B:PHE213
|
4.9
|
84.6
|
1.0
|
O
|
B:VAL199
|
4.9
|
86.7
|
1.0
|
|
Chlorine binding site 3 out
of 8 in 6wy0
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Chlorine Binding Sites List in 6wy0
Chlorine binding site 3 out
of 8 in the Crystal Structure of Myeloperoxidase Subform C (Mpo) Complex with Compound-40 A.K.A 7-[(1R)-1-Phenyl-3-{[(1R,4R)-4- Phenylcyclohexyl]Amino}Propyl]-3H-[1,2,3]Triazolo[4,5-B]Pyridin-5- Amine
![](/pictures/CL/pdb/wy/6wy0-CL-sphere_03.jpg) Mono view
![](/pictures/CL/pdb/wy/6wy0-CL-sphere_03_stereo.jpg) Stereo pair view
|
A full contact list of Chlorine with other atoms in the Cl binding
site number 3 of Crystal Structure of Myeloperoxidase Subform C (Mpo) Complex with Compound-40 A.K.A 7-[(1R)-1-Phenyl-3-{[(1R,4R)-4- Phenylcyclohexyl]Amino}Propyl]-3H-[1,2,3]Triazolo[4,5-B]Pyridin-5- Amine within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
D:Cl202
b:87.0
occ:1.00
|
O
|
D:LEU33
|
2.8
|
39.7
|
1.0
|
NH1
|
D:ARG31
|
3.0
|
36.8
|
1.0
|
CL
|
E:CL612
|
3.1
|
38.2
|
1.0
|
CD
|
D:ARG31
|
3.3
|
37.1
|
1.0
|
CD2
|
E:LEU430
|
3.8
|
37.5
|
1.0
|
CD
|
E:PRO431
|
3.9
|
35.4
|
1.0
|
C
|
D:LEU33
|
3.9
|
39.1
|
1.0
|
CZ
|
D:ARG31
|
3.9
|
38.7
|
1.0
|
CZ2
|
E:TRP436
|
4.0
|
34.1
|
1.0
|
NE
|
D:ARG31
|
4.1
|
38.0
|
1.0
|
N
|
D:LEU33
|
4.2
|
37.0
|
1.0
|
CG
|
D:ARG31
|
4.2
|
35.3
|
1.0
|
CH2
|
E:TRP436
|
4.3
|
34.3
|
1.0
|
CB
|
D:ARG31
|
4.4
|
33.2
|
1.0
|
CA
|
D:LEU33
|
4.5
|
38.0
|
1.0
|
O
|
E:GLY429
|
4.5
|
37.8
|
1.0
|
O
|
D:PRO34
|
4.5
|
38.6
|
1.0
|
C
|
D:PRO34
|
4.5
|
38.6
|
1.0
|
CB
|
D:LEU33
|
4.6
|
38.6
|
1.0
|
N
|
D:ALA35
|
4.6
|
39.4
|
1.0
|
CB
|
E:ASN326
|
4.6
|
37.8
|
1.0
|
N
|
D:TRP32
|
4.7
|
34.5
|
1.0
|
CA
|
D:ALA35
|
4.7
|
40.4
|
1.0
|
CG
|
E:PRO431
|
4.7
|
36.1
|
1.0
|
CA
|
E:LEU430
|
4.7
|
36.4
|
1.0
|
CA
|
D:ARG31
|
4.7
|
32.6
|
1.0
|
N
|
D:PRO34
|
5.0
|
38.3
|
1.0
|
|
Chlorine binding site 4 out
of 8 in 6wy0
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Chlorine Binding Sites List in 6wy0
Chlorine binding site 4 out
of 8 in the Crystal Structure of Myeloperoxidase Subform C (Mpo) Complex with Compound-40 A.K.A 7-[(1R)-1-Phenyl-3-{[(1R,4R)-4- Phenylcyclohexyl]Amino}Propyl]-3H-[1,2,3]Triazolo[4,5-B]Pyridin-5- Amine
![](/pictures/CL/pdb/wy/6wy0-CL-sphere_04.jpg) Mono view
![](/pictures/CL/pdb/wy/6wy0-CL-sphere_04_stereo.jpg) Stereo pair view
|
A full contact list of Chlorine with other atoms in the Cl binding
site number 4 of Crystal Structure of Myeloperoxidase Subform C (Mpo) Complex with Compound-40 A.K.A 7-[(1R)-1-Phenyl-3-{[(1R,4R)-4- Phenylcyclohexyl]Amino}Propyl]-3H-[1,2,3]Triazolo[4,5-B]Pyridin-5- Amine within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
E:Cl611
b:59.3
occ:1.00
|
OD1
|
E:ASN200
|
3.5
|
73.2
|
1.0
|
N
|
E:GLN201
|
3.5
|
68.5
|
1.0
|
N
|
E:PHE213
|
3.9
|
64.2
|
1.0
|
CG
|
E:ASN200
|
4.1
|
72.3
|
1.0
|
CA
|
E:ASN200
|
4.2
|
69.3
|
1.0
|
CB
|
E:GLN201
|
4.2
|
68.8
|
1.0
|
CD2
|
E:PHE213
|
4.3
|
64.7
|
1.0
|
CB
|
E:PHE213
|
4.3
|
64.3
|
1.0
|
C
|
E:ASN200
|
4.3
|
68.6
|
1.0
|
CA
|
E:GLN201
|
4.4
|
68.6
|
1.0
|
N
|
E:ARG202
|
4.5
|
70.0
|
1.0
|
CA
|
E:PRO212
|
4.6
|
64.0
|
1.0
|
CG
|
E:GLN201
|
4.6
|
71.2
|
1.0
|
CA
|
E:PHE213
|
4.7
|
64.8
|
1.0
|
CG
|
E:PHE213
|
4.7
|
64.6
|
1.0
|
C
|
E:PRO212
|
4.7
|
64.0
|
1.0
|
ND2
|
E:ASN200
|
4.7
|
73.0
|
1.0
|
CB
|
E:PRO212
|
4.8
|
64.6
|
1.0
|
CB
|
E:ASN200
|
4.8
|
69.9
|
1.0
|
O
|
E:VAL199
|
4.9
|
71.0
|
1.0
|
C
|
E:GLN201
|
5.0
|
69.9
|
1.0
|
|
Chlorine binding site 5 out
of 8 in 6wy0
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Chlorine Binding Sites List in 6wy0
Chlorine binding site 5 out
of 8 in the Crystal Structure of Myeloperoxidase Subform C (Mpo) Complex with Compound-40 A.K.A 7-[(1R)-1-Phenyl-3-{[(1R,4R)-4- Phenylcyclohexyl]Amino}Propyl]-3H-[1,2,3]Triazolo[4,5-B]Pyridin-5- Amine
![](/pictures/CL/pdb/wy/6wy0-CL-sphere_05.jpg) Mono view
![](/pictures/CL/pdb/wy/6wy0-CL-sphere_05_stereo.jpg) Stereo pair view
|
A full contact list of Chlorine with other atoms in the Cl binding
site number 5 of Crystal Structure of Myeloperoxidase Subform C (Mpo) Complex with Compound-40 A.K.A 7-[(1R)-1-Phenyl-3-{[(1R,4R)-4- Phenylcyclohexyl]Amino}Propyl]-3H-[1,2,3]Triazolo[4,5-B]Pyridin-5- Amine within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
E:Cl612
b:38.2
occ:1.00
|
CL
|
D:CL202
|
3.1
|
87.0
|
1.0
|
N
|
D:TRP32
|
3.2
|
34.5
|
1.0
|
N
|
E:VAL327
|
3.2
|
38.4
|
1.0
|
CH2
|
E:TRP436
|
3.5
|
34.3
|
1.0
|
CB
|
E:ASN326
|
3.7
|
37.8
|
1.0
|
N
|
E:ASN326
|
3.7
|
38.2
|
1.0
|
CB
|
E:VAL327
|
3.7
|
38.4
|
1.0
|
CG1
|
E:VAL327
|
3.7
|
39.2
|
1.0
|
CA
|
D:ARG31
|
3.8
|
32.6
|
1.0
|
CZ2
|
E:TRP436
|
3.9
|
34.1
|
1.0
|
C
|
D:ARG31
|
4.0
|
34.3
|
1.0
|
CA
|
E:ASN326
|
4.0
|
38.0
|
1.0
|
CA
|
E:VAL327
|
4.1
|
37.9
|
1.0
|
C
|
E:ASN326
|
4.1
|
39.0
|
1.0
|
CA
|
D:TRP32
|
4.1
|
34.7
|
1.0
|
O
|
D:VAL30
|
4.2
|
29.8
|
1.0
|
CB
|
D:TRP32
|
4.2
|
34.2
|
1.0
|
CB
|
E:ALA325
|
4.3
|
38.6
|
1.0
|
N
|
D:LEU33
|
4.3
|
37.0
|
1.0
|
C
|
E:ALA325
|
4.4
|
38.3
|
1.0
|
CD2
|
E:LEU430
|
4.5
|
37.5
|
1.0
|
CB
|
D:ARG31
|
4.6
|
33.2
|
1.0
|
CZ3
|
E:TRP436
|
4.6
|
34.1
|
1.0
|
C
|
D:TRP32
|
4.7
|
36.2
|
1.0
|
O
|
D:LEU33
|
4.7
|
39.7
|
1.0
|
CG
|
D:TRP32
|
4.8
|
35.1
|
1.0
|
CA
|
E:ALA325
|
4.8
|
37.9
|
1.0
|
CG
|
D:ARG31
|
4.8
|
35.3
|
1.0
|
N
|
D:ARG31
|
4.9
|
31.2
|
1.0
|
CD
|
D:ARG31
|
4.9
|
37.1
|
1.0
|
CG
|
E:ASN326
|
4.9
|
40.1
|
1.0
|
C
|
D:VAL30
|
4.9
|
30.7
|
1.0
|
|
Chlorine binding site 6 out
of 8 in 6wy0
Go back to
Chlorine Binding Sites List in 6wy0
Chlorine binding site 6 out
of 8 in the Crystal Structure of Myeloperoxidase Subform C (Mpo) Complex with Compound-40 A.K.A 7-[(1R)-1-Phenyl-3-{[(1R,4R)-4- Phenylcyclohexyl]Amino}Propyl]-3H-[1,2,3]Triazolo[4,5-B]Pyridin-5- Amine
![](/pictures/CL/pdb/wy/6wy0-CL-sphere_06.jpg) Mono view
![](/pictures/CL/pdb/wy/6wy0-CL-sphere_06_stereo.jpg) Stereo pair view
|
A full contact list of Chlorine with other atoms in the Cl binding
site number 6 of Crystal Structure of Myeloperoxidase Subform C (Mpo) Complex with Compound-40 A.K.A 7-[(1R)-1-Phenyl-3-{[(1R,4R)-4- Phenylcyclohexyl]Amino}Propyl]-3H-[1,2,3]Triazolo[4,5-B]Pyridin-5- Amine within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
F:Cl201
b:41.7
occ:1.00
|
N
|
F:TRP32
|
3.2
|
32.4
|
1.0
|
N
|
G:VAL327
|
3.3
|
36.2
|
1.0
|
CH2
|
G:TRP436
|
3.6
|
42.5
|
1.0
|
CA
|
F:ARG31
|
3.6
|
31.8
|
1.0
|
CB
|
G:ASN326
|
3.6
|
38.3
|
1.0
|
N
|
G:ASN326
|
3.8
|
36.9
|
1.0
|
CB
|
G:VAL327
|
3.8
|
35.1
|
1.0
|
C
|
F:ARG31
|
3.9
|
32.9
|
1.0
|
CG1
|
G:VAL327
|
3.9
|
35.3
|
1.0
|
CZ2
|
G:TRP436
|
4.0
|
42.4
|
1.0
|
CA
|
G:ASN326
|
4.0
|
36.9
|
1.0
|
O
|
F:VAL30
|
4.1
|
32.8
|
1.0
|
C
|
G:ASN326
|
4.1
|
37.1
|
1.0
|
CA
|
G:VAL327
|
4.1
|
35.2
|
1.0
|
CB
|
F:ARG31
|
4.2
|
32.6
|
1.0
|
CA
|
F:TRP32
|
4.2
|
32.9
|
1.0
|
N
|
F:LEU33
|
4.3
|
33.0
|
1.0
|
CG
|
F:ARG31
|
4.4
|
32.5
|
1.0
|
CD2
|
G:LEU430
|
4.4
|
40.8
|
1.0
|
CB
|
F:TRP32
|
4.4
|
33.3
|
1.0
|
CB
|
G:ALA325
|
4.4
|
36.8
|
1.0
|
C
|
G:ALA325
|
4.6
|
37.4
|
1.0
|
O
|
F:LEU33
|
4.6
|
34.4
|
1.0
|
CZ3
|
G:TRP436
|
4.7
|
42.3
|
1.0
|
CD
|
F:ARG31
|
4.7
|
32.1
|
1.0
|
N
|
F:ARG31
|
4.7
|
31.4
|
1.0
|
NH1
|
F:ARG31
|
4.8
|
29.1
|
1.0
|
C
|
F:TRP32
|
4.8
|
33.5
|
1.0
|
C
|
F:VAL30
|
4.9
|
32.1
|
1.0
|
CG
|
G:ASN326
|
4.9
|
42.4
|
1.0
|
CA
|
G:ALA325
|
4.9
|
36.9
|
1.0
|
CG
|
F:TRP32
|
4.9
|
34.5
|
1.0
|
|
Chlorine binding site 7 out
of 8 in 6wy0
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Chlorine Binding Sites List in 6wy0
Chlorine binding site 7 out
of 8 in the Crystal Structure of Myeloperoxidase Subform C (Mpo) Complex with Compound-40 A.K.A 7-[(1R)-1-Phenyl-3-{[(1R,4R)-4- Phenylcyclohexyl]Amino}Propyl]-3H-[1,2,3]Triazolo[4,5-B]Pyridin-5- Amine
![](/pictures/CL/pdb/wy/6wy0-CL-sphere_07.jpg) Mono view
![](/pictures/CL/pdb/wy/6wy0-CL-sphere_07_stereo.jpg) Stereo pair view
|
A full contact list of Chlorine with other atoms in the Cl binding
site number 7 of Crystal Structure of Myeloperoxidase Subform C (Mpo) Complex with Compound-40 A.K.A 7-[(1R)-1-Phenyl-3-{[(1R,4R)-4- Phenylcyclohexyl]Amino}Propyl]-3H-[1,2,3]Triazolo[4,5-B]Pyridin-5- Amine within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
G:Cl612
b:56.7
occ:1.00
|
N
|
G:PHE213
|
3.8
|
54.5
|
1.0
|
N
|
G:GLN201
|
3.9
|
61.6
|
1.0
|
CB
|
G:PHE213
|
4.2
|
54.3
|
1.0
|
OD1
|
G:ASN200
|
4.3
|
60.9
|
1.0
|
CA
|
G:ASN200
|
4.4
|
59.4
|
1.0
|
CD2
|
G:PHE213
|
4.5
|
54.7
|
1.0
|
CB
|
G:GLN201
|
4.5
|
64.5
|
1.0
|
CA
|
G:PRO212
|
4.5
|
53.3
|
1.0
|
CA
|
G:PHE213
|
4.5
|
55.1
|
1.0
|
CG
|
G:ASN200
|
4.6
|
60.9
|
1.0
|
C
|
G:PRO212
|
4.6
|
53.7
|
1.0
|
CB
|
G:PRO212
|
4.7
|
53.5
|
1.0
|
C
|
G:ASN200
|
4.7
|
60.7
|
1.0
|
CG
|
G:GLN201
|
4.7
|
68.6
|
1.0
|
CG
|
G:PHE213
|
4.7
|
54.2
|
1.0
|
CA
|
G:GLN201
|
4.8
|
63.1
|
1.0
|
O
|
G:PHE213
|
4.8
|
55.1
|
1.0
|
O
|
G:VAL199
|
5.0
|
58.4
|
1.0
|
N
|
G:ARG202
|
5.0
|
65.2
|
1.0
|
|
Chlorine binding site 8 out
of 8 in 6wy0
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Chlorine Binding Sites List in 6wy0
Chlorine binding site 8 out
of 8 in the Crystal Structure of Myeloperoxidase Subform C (Mpo) Complex with Compound-40 A.K.A 7-[(1R)-1-Phenyl-3-{[(1R,4R)-4- Phenylcyclohexyl]Amino}Propyl]-3H-[1,2,3]Triazolo[4,5-B]Pyridin-5- Amine
![](/pictures/CL/pdb/wy/6wy0-CL-sphere_08.jpg) Mono view
![](/pictures/CL/pdb/wy/6wy0-CL-sphere_08_stereo.jpg) Stereo pair view
|
A full contact list of Chlorine with other atoms in the Cl binding
site number 8 of Crystal Structure of Myeloperoxidase Subform C (Mpo) Complex with Compound-40 A.K.A 7-[(1R)-1-Phenyl-3-{[(1R,4R)-4- Phenylcyclohexyl]Amino}Propyl]-3H-[1,2,3]Triazolo[4,5-B]Pyridin-5- Amine within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
I:Cl611
b:49.0
occ:1.00
|
N
|
I:GLN201
|
3.6
|
71.4
|
1.0
|
N
|
I:PHE213
|
3.8
|
65.1
|
1.0
|
CA
|
I:ASN200
|
4.3
|
69.8
|
1.0
|
CB
|
I:GLN201
|
4.3
|
73.1
|
1.0
|
CB
|
I:PHE213
|
4.4
|
65.0
|
1.0
|
C
|
I:ASN200
|
4.4
|
71.1
|
1.0
|
CA
|
I:PRO212
|
4.5
|
64.2
|
1.0
|
CG
|
I:ASN200
|
4.5
|
73.9
|
1.0
|
CA
|
I:GLN201
|
4.5
|
72.0
|
1.0
|
ND2
|
I:ASN200
|
4.5
|
74.3
|
1.0
|
CG
|
I:GLN201
|
4.5
|
75.8
|
1.0
|
OD1
|
I:ASN200
|
4.5
|
75.5
|
1.0
|
CB
|
I:PRO212
|
4.6
|
64.7
|
1.0
|
C
|
I:PRO212
|
4.6
|
65.1
|
1.0
|
CA
|
I:PHE213
|
4.6
|
65.7
|
1.0
|
CD2
|
I:PHE213
|
4.6
|
65.5
|
1.0
|
N
|
I:ARG202
|
4.8
|
72.5
|
1.0
|
O
|
I:VAL199
|
4.8
|
67.8
|
1.0
|
O
|
I:PHE213
|
4.8
|
68.1
|
1.0
|
CG
|
I:PHE213
|
4.9
|
65.0
|
1.0
|
CB
|
I:ASN200
|
5.0
|
70.8
|
1.0
|
|
Reference:
S.A.Shaw,
B.P.Vokits,
A.K.Dilger,
A.Viet,
C.G.Clark,
L.M.Abell,
G.A.Locke,
G.Duke,
L.M.Kopcho,
A.Dongre,
J.Gao,
A.Krishnakumar,
S.Jusuf,
J.Khan,
S.A.Spronk,
M.D.Basso,
L.Zhao,
G.H.Cantor,
J.M.Onorato,
R.R.Wexler,
F.Duclos,
E.K.Kick.
Discovery and Structure Activity Relationships of 7-Benzyl Triazolopyridines As Stable, Selective, and Reversible Inhibitors of Myeloperoxidase. Bioorg.Med.Chem. V. 28 15723 2020.
ISSN: ESSN 1464-3391
PubMed: 33007547
DOI: 10.1016/J.BMC.2020.115723
Page generated: Mon Jul 29 16:57:20 2024
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