Chlorine in PDB 7lan: Crystal Structure of Myeloperoxidase Subform C (Mpo) Complex with Compound-30 Aka 7-[(3~{S},4~{R},6~{R})-4-Benzyl-2-Oxa-7,13,14- Triazatetracyclo[14.3.1.1^{3,6}.1^{11,14}]Docosa-1(19),11(21),12, 16(20),17-Pentaen-10-Yl]-3~{H}-Triazolo[4,5-B]Pyridin-5-Amine

Enzymatic activity of Crystal Structure of Myeloperoxidase Subform C (Mpo) Complex with Compound-30 Aka 7-[(3~{S},4~{R},6~{R})-4-Benzyl-2-Oxa-7,13,14- Triazatetracyclo[14.3.1.1^{3,6}.1^{11,14}]Docosa-1(19),11(21),12, 16(20),17-Pentaen-10-Yl]-3~{H}-Triazolo[4,5-B]Pyridin-5-Amine

All present enzymatic activity of Crystal Structure of Myeloperoxidase Subform C (Mpo) Complex with Compound-30 Aka 7-[(3~{S},4~{R},6~{R})-4-Benzyl-2-Oxa-7,13,14- Triazatetracyclo[14.3.1.1^{3,6}.1^{11,14}]Docosa-1(19),11(21),12, 16(20),17-Pentaen-10-Yl]-3~{H}-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-30 Aka 7-[(3~{S},4~{R},6~{R})-4-Benzyl-2-Oxa-7,13,14- Triazatetracyclo[14.3.1.1^{3,6}.1^{11,14}]Docosa-1(19),11(21),12, 16(20),17-Pentaen-10-Yl]-3~{H}-Triazolo[4,5-B]Pyridin-5-Amine, PDB code: 7lan 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) 47.45 / 2.28
Space group C 2 2 21
Cell size a, b, c (Å), α, β, γ (°) 144.211, 150.388, 231.006, 90, 90, 90
R / Rfree (%) 20 / 23.9

Other elements in 7lan:

The structure of Crystal Structure of Myeloperoxidase Subform C (Mpo) Complex with Compound-30 Aka 7-[(3~{S},4~{R},6~{R})-4-Benzyl-2-Oxa-7,13,14- Triazatetracyclo[14.3.1.1^{3,6}.1^{11,14}]Docosa-1(19),11(21),12, 16(20),17-Pentaen-10-Yl]-3~{H}-Triazolo[4,5-B]Pyridin-5-Amine also contains other interesting chemical elements:

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

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structure of Myeloperoxidase Subform C (Mpo) Complex with Compound-30 Aka 7-[(3~{S},4~{R},6~{R})-4-Benzyl-2-Oxa-7,13,14- Triazatetracyclo[14.3.1.1^{3,6}.1^{11,14}]Docosa-1(19),11(21),12, 16(20),17-Pentaen-10-Yl]-3~{H}-Triazolo[4,5-B]Pyridin-5-Amine (pdb code 7lan). 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 Myeloperoxidase Subform C (Mpo) Complex with Compound-30 Aka 7-[(3~{S},4~{R},6~{R})-4-Benzyl-2-Oxa-7,13,14- Triazatetracyclo[14.3.1.1^{3,6}.1^{11,14}]Docosa-1(19),11(21),12, 16(20),17-Pentaen-10-Yl]-3~{H}-Triazolo[4,5-B]Pyridin-5-Amine, PDB code: 7lan:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in 7lan

Go back to Chlorine Binding Sites List in 7lan
Chlorine binding site 1 out of 4 in the Crystal Structure of Myeloperoxidase Subform C (Mpo) Complex with Compound-30 Aka 7-[(3~{S},4~{R},6~{R})-4-Benzyl-2-Oxa-7,13,14- Triazatetracyclo[14.3.1.1^{3,6}.1^{11,14}]Docosa-1(19),11(21),12, 16(20),17-Pentaen-10-Yl]-3~{H}-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-30 Aka 7-[(3~{S},4~{R},6~{R})-4-Benzyl-2-Oxa-7,13,14- Triazatetracyclo[14.3.1.1^{3,6}.1^{11,14}]Docosa-1(19),11(21),12, 16(20),17-Pentaen-10-Yl]-3~{H}-Triazolo[4,5-B]Pyridin-5-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl201

b:30.0
occ:1.00
 O A:HOH320 3.1 30.5 1.0
N A:TRP32 3.1 29.6 1.0
N B:VAL327 3.3 28.5 1.0
CH2 B:TRP436 3.5 28.6 1.0
CA A:ARG31 3.6 29.7 1.0
CB B:VAL327 3.8 28.4 1.0
CB B:ASN326 3.8 30.1 1.0
CG1 B:VAL327 3.9 27.3 1.0
N B:ASN326 3.9 26.4 1.0
CZ2 B:TRP436 3.9 27.9 1.0
C A:ARG31 3.9 32.4 1.0
CG A:ARG31 4.1 30.6 1.0
N A:LEU33 4.1 26.2 1.0
CA B:VAL327 4.1 27.2 1.0
CA A:TRP32 4.1 28.3 1.0
CB A:ARG31 4.1 26.1 1.0
CA B:ASN326 4.1 27.9 1.0
C B:ASN326 4.2 32.5 1.0
CB A:TRP32 4.2 27.0 1.0
CD2 B:LEU430 4.2 30.6 1.0
O A:VAL30 4.2 33.9 1.0
CB B:ALA325 4.4 28.7 1.0
O A:LEU33 4.5 31.0 1.0
C B:ALA325 4.6 30.7 1.0
C A:TRP32 4.6 30.6 1.0
CZ3 B:TRP436 4.7 27.9 1.0
CD A:ARG31 4.8 38.9 1.0
N A:ARG31 4.8 30.8 1.0
CG A:TRP32 4.8 28.2 1.0
CA B:ALA325 4.9 28.6 1.0
NH1 A:ARG31 4.9 35.8 1.0
C A:VAL30 5.0 33.6 1.0

Chlorine binding site 2 out of 4 in 7lan

Go back to Chlorine Binding Sites List in 7lan
Chlorine binding site 2 out of 4 in the Crystal Structure of Myeloperoxidase Subform C (Mpo) Complex with Compound-30 Aka 7-[(3~{S},4~{R},6~{R})-4-Benzyl-2-Oxa-7,13,14- Triazatetracyclo[14.3.1.1^{3,6}.1^{11,14}]Docosa-1(19),11(21),12, 16(20),17-Pentaen-10-Yl]-3~{H}-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-30 Aka 7-[(3~{S},4~{R},6~{R})-4-Benzyl-2-Oxa-7,13,14- Triazatetracyclo[14.3.1.1^{3,6}.1^{11,14}]Docosa-1(19),11(21),12, 16(20),17-Pentaen-10-Yl]-3~{H}-Triazolo[4,5-B]Pyridin-5-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl604

b:65.4
occ:1.00
 N B:GLN201 3.7 61.2 1.0
N B:PHE213 3.9 54.9 1.0
OD1 B:ASN200 4.2 65.6 1.0
CA B:ASN200 4.3 59.0 1.0
CG B:ASN200 4.3 67.9 1.0
CB B:GLN201 4.4 62.2 1.0
CA B:PRO212 4.4 50.3 1.0
ND2 B:ASN200 4.4 52.7 1.0
CD2 B:PHE213 4.4 59.8 1.0
CB B:PRO212 4.5 51.8 1.0
C B:ASN200 4.6 63.5 1.0
CA B:GLN201 4.6 61.5 1.0
CB B:PHE213 4.6 57.1 1.0
C B:PRO212 4.7 56.5 1.0
CG B:GLN201 4.7 65.5 1.0
N B:ARG202 4.8 60.6 1.0
CA B:PHE213 4.9 55.4 1.0
CG B:PHE213 4.9 58.2 1.0
O B:VAL199 4.9 60.5 1.0
CB B:ASN200 5.0 57.6 1.0

Chlorine binding site 3 out of 4 in 7lan

Go back to Chlorine Binding Sites List in 7lan
Chlorine binding site 3 out of 4 in the Crystal Structure of Myeloperoxidase Subform C (Mpo) Complex with Compound-30 Aka 7-[(3~{S},4~{R},6~{R})-4-Benzyl-2-Oxa-7,13,14- Triazatetracyclo[14.3.1.1^{3,6}.1^{11,14}]Docosa-1(19),11(21),12, 16(20),17-Pentaen-10-Yl]-3~{H}-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-30 Aka 7-[(3~{S},4~{R},6~{R})-4-Benzyl-2-Oxa-7,13,14- Triazatetracyclo[14.3.1.1^{3,6}.1^{11,14}]Docosa-1(19),11(21),12, 16(20),17-Pentaen-10-Yl]-3~{H}-Triazolo[4,5-B]Pyridin-5-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
F:Cl201

b:30.6
occ:1.00
 O F:HOH322 3.0 20.7 1.0
N F:TRP32 3.3 28.9 1.0
N G:VAL327 3.3 26.4 1.0
CA F:ARG31 3.6 29.1 1.0
CB G:ASN326 3.7 25.0 1.0
CH2 G:TRP436 3.7 29.1 1.0
N G:ASN326 3.8 26.6 1.0
CB G:VAL327 3.8 25.2 1.0
C F:ARG31 4.0 33.6 1.0
CG1 G:VAL327 4.0 23.4 1.0
CZ2 G:TRP436 4.0 30.7 1.0
CA G:ASN326 4.0 25.4 1.0
C G:ASN326 4.1 30.7 1.0
CA G:VAL327 4.1 24.2 1.0
O F:VAL30 4.1 28.9 1.0
CD2 G:LEU430 4.1 32.9 1.0
CG F:ARG31 4.1 37.5 1.0
CB F:ARG31 4.1 34.7 1.0
N F:LEU33 4.2 26.4 1.0
CA F:TRP32 4.3 27.7 1.0
CB F:TRP32 4.3 25.5 1.0
CB G:ALA325 4.5 22.6 1.0
O F:LEU33 4.5 25.7 1.0
C G:ALA325 4.6 30.3 1.0
NH1 F:ARG31 4.7 20.9 1.0
CD F:ARG31 4.7 41.3 1.0
N F:ARG31 4.8 27.4 1.0
C F:TRP32 4.8 30.4 1.0
CZ3 G:TRP436 4.8 28.1 1.0
CG G:ASN326 4.9 42.4 1.0
C F:VAL30 4.9 30.4 1.0
CA G:ALA325 4.9 22.8 1.0
CG F:TRP32 4.9 25.5 1.0

Chlorine binding site 4 out of 4 in 7lan

Go back to Chlorine Binding Sites List in 7lan
Chlorine binding site 4 out of 4 in the Crystal Structure of Myeloperoxidase Subform C (Mpo) Complex with Compound-30 Aka 7-[(3~{S},4~{R},6~{R})-4-Benzyl-2-Oxa-7,13,14- Triazatetracyclo[14.3.1.1^{3,6}.1^{11,14}]Docosa-1(19),11(21),12, 16(20),17-Pentaen-10-Yl]-3~{H}-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-30 Aka 7-[(3~{S},4~{R},6~{R})-4-Benzyl-2-Oxa-7,13,14- Triazatetracyclo[14.3.1.1^{3,6}.1^{11,14}]Docosa-1(19),11(21),12, 16(20),17-Pentaen-10-Yl]-3~{H}-Triazolo[4,5-B]Pyridin-5-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
G:Cl604

b:58.1
occ:1.00
 N G:GLN201 3.8 51.0 1.0
N G:PHE213 4.0 45.8 1.0
CB G:GLN201 4.3 52.2 1.0
OD1 G:ASN200 4.4 51.9 1.0
CA G:ASN200 4.5 48.1 1.0
CG G:ASN200 4.5 56.0 1.0
CG G:GLN201 4.6 59.0 1.0
CA G:GLN201 4.6 51.3 1.0
CB G:PHE213 4.6 46.5 1.0
ND2 G:ASN200 4.6 42.6 1.0
CD2 G:PHE213 4.6 50.8 1.0
CA G:PRO212 4.7 44.3 1.0
C G:ASN200 4.7 52.7 1.0
N G:ARG202 4.8 53.8 1.0
CB G:PRO212 4.9 46.2 1.0
C G:PRO212 4.9 48.1 1.0
CA G:PHE213 4.9 45.5 1.0
CG G:ARG202 5.0 56.7 1.0
CG G:PHE213 5.0 48.2 1.0

Reference:

C.H.Hu, M.W.Neissel Valente, O.Scott Halpern, S.Jusuf, J.A.Khan, G.A.Locke, G.J.Duke, X.Liu, F.J.Duclos, R.R.Wexler, E.K.Kick, J.M.Smallheer. Small Molecule and Macrocyclic Pyrazole Derived Inhibitors of Myeloperoxidase (Mpo). Bioorg.Med.Chem.Lett. 28010 2021.
ISSN: ESSN 1464-3405
PubMed: 33811992
DOI: 10.1016/J.BMCL.2021.128010
Page generated: Mon Jul 29 23:58:08 2024

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