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

Last articles

Zn in 9JYW
Zn in 9IR4
Zn in 9IR3
Zn in 9GMX
Zn in 9GMW
Zn in 9JEJ
Zn in 9ERF
Zn in 9ERE
Zn in 9EGV
Zn in 9EGW
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy