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Chlorine in PDB 4bxk: Crystal Structure of the Angiotensin-1 Converting Enzyme N- Domain in Complex with A Domain-Specific Inhibitor

Enzymatic activity of Crystal Structure of the Angiotensin-1 Converting Enzyme N- Domain in Complex with A Domain-Specific Inhibitor

All present enzymatic activity of Crystal Structure of the Angiotensin-1 Converting Enzyme N- Domain in Complex with A Domain-Specific Inhibitor:
3.4.15.1;

Protein crystallography data

The structure of Crystal Structure of the Angiotensin-1 Converting Enzyme N- Domain in Complex with A Domain-Specific Inhibitor, PDB code: 4bxk was solved by R.G.Douglas, R.K.Sharma, G.Masuyer, L.Lubbe, I.Zamora, K.R.Acharya, K.Chibale, E.D.Sturrock, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 29.69 / 2.20
Space group P 1
Cell size a, b, c (Å), α, β, γ (°) 73.142, 77.255, 82.866, 88.43, 64.28, 75.29
R / Rfree (%) 18.653 / 21.965

Other elements in 4bxk:

The structure of Crystal Structure of the Angiotensin-1 Converting Enzyme N- Domain in Complex with A Domain-Specific Inhibitor also contains other interesting chemical elements:

Zinc (Zn) 2 atoms

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structure of the Angiotensin-1 Converting Enzyme N- Domain in Complex with A Domain-Specific Inhibitor (pdb code 4bxk). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Crystal Structure of the Angiotensin-1 Converting Enzyme N- Domain in Complex with A Domain-Specific Inhibitor, PDB code: 4bxk:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in 4bxk

Go back to Chlorine Binding Sites List in 4bxk
Chlorine binding site 1 out of 2 in the Crystal Structure of the Angiotensin-1 Converting Enzyme N- Domain in Complex with A Domain-Specific Inhibitor


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 the Angiotensin-1 Converting Enzyme N- Domain in Complex with A Domain-Specific Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl1621

b:17.4
occ:1.00
O A:HOH2087 3.0 29.2 1.0
OH A:TYR202 3.1 22.9 1.0
NE A:ARG500 3.2 16.5 1.0
NH2 A:ARG500 3.4 16.6 1.0
CB A:ARG500 3.6 14.9 1.0
CB A:PRO497 3.6 15.8 1.0
CE2 A:TYR202 3.7 23.8 1.0
N A:ARG500 3.7 14.5 1.0
CZ A:ARG500 3.8 16.5 1.0
CG2 A:ILE499 3.8 14.2 1.0
CZ A:TYR202 3.9 23.8 1.0
CG A:PRO385 3.9 23.0 1.0
CB A:PRO385 3.9 23.2 1.0
CE3 A:TRP201 4.0 30.5 1.0
CZ3 A:TRP201 4.1 31.2 1.0
CA A:ARG500 4.1 14.7 1.0
CG A:ARG500 4.1 15.4 1.0
CD A:ARG500 4.3 15.9 1.0
CG A:PRO497 4.3 16.2 1.0
N A:ILE499 4.7 14.2 1.0
C A:PRO497 4.7 15.4 1.0
C A:ILE499 4.7 14.5 1.0
CA A:PRO497 4.8 15.7 1.0
N A:TYR498 4.8 14.9 1.0
CD A:PRO385 4.9 23.0 1.0
O A:HOH2185 4.9 11.4 1.0
CD2 A:TYR202 5.0 24.4 1.0
CB A:ILE499 5.0 14.2 1.0
O A:PRO497 5.0 15.4 1.0
CA A:ILE499 5.0 14.2 1.0

Chlorine binding site 2 out of 2 in 4bxk

Go back to Chlorine Binding Sites List in 4bxk
Chlorine binding site 2 out of 2 in the Crystal Structure of the Angiotensin-1 Converting Enzyme N- Domain in Complex with A Domain-Specific Inhibitor


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 the Angiotensin-1 Converting Enzyme N- Domain in Complex with A Domain-Specific Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl1620

b:22.7
occ:1.00
OH B:TYR202 3.0 28.1 1.0
NE B:ARG500 3.1 16.9 1.0
O B:HOH2053 3.2 23.9 1.0
NH2 B:ARG500 3.5 18.4 1.0
CB B:ARG500 3.6 15.2 1.0
CB B:PRO497 3.7 17.7 1.0
N B:ARG500 3.7 14.9 1.0
CE2 B:TYR202 3.7 29.9 1.0
CG2 B:ILE499 3.8 15.4 1.0
CZ B:ARG500 3.8 17.7 1.0
CZ B:TYR202 3.8 28.9 1.0
CB B:PRO385 4.0 24.2 1.0
CG B:ARG500 4.0 15.6 1.0
CG B:PRO385 4.1 24.8 1.0
CA B:ARG500 4.1 15.0 1.0
CD B:ARG500 4.2 16.0 1.0
CE3 B:TRP201 4.2 35.6 1.0
CG B:PRO497 4.4 18.1 1.0
CZ3 B:TRP201 4.4 36.1 1.0
N B:ILE499 4.7 15.0 1.0
C B:ILE499 4.7 15.1 1.0
O B:HOH2127 4.8 18.9 1.0
C B:PRO497 4.8 16.9 1.0
CD B:PRO385 4.8 25.0 1.0
CA B:PRO497 4.9 17.4 1.0
N B:TYR498 4.9 16.1 1.0
CD2 B:TYR202 5.0 31.2 1.0
CA B:ILE499 5.0 15.0 1.0
CB B:ILE499 5.0 15.1 1.0

Reference:

R.G.Douglas, R.K.Sharma, G.Masuyer, L.Lubbe, I.Zamora, K.R.Acharya, K.Chibale, E.D.Sturrock. Fragment-Based Design For the Development of N-Domain Selective Angiotensin-1 Converting Enzyme Inhibitors Clin.Sci. V. 126 305 2014.
ISSN: ISSN 0143-5221
PubMed: 24015848
DOI: 10.1042/CS20130403
Page generated: Sat Dec 12 10:27:49 2020

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