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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:

Iron (Fe) 4 atoms
Calcium (Ca) 4 atoms

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


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 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

Go back to 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


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 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

Go back to 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


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 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

Go back to 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


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 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

Go back to 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


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 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


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 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

Go back to 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


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 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

Go back to 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


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 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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