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Chlorine in PDB 6en6: Crystal Structure B of the Angiotensin-1 Converting Enzyme N-Domain in Complex with A Diprolyl Inhibitor.

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

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

Protein crystallography data

The structure of Crystal Structure B of the Angiotensin-1 Converting Enzyme N-Domain in Complex with A Diprolyl Inhibitor., PDB code: 6en6 was solved by G.E.Cozier, K.R.Acharya, S.Fienberg, K.Chibale, E.D.Sturrock, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 79.70 / 1.80
Space group P 1
Cell size a, b, c (Å), α, β, γ (°) 74.445, 103.373, 115.646, 84.48, 85.50, 81.61
R / Rfree (%) 19.3 / 22.6

Other elements in 6en6:

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

Magnesium (Mg) 4 atoms
Zinc (Zn) 4 atoms

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structure B of the Angiotensin-1 Converting Enzyme N-Domain in Complex with A Diprolyl Inhibitor. (pdb code 6en6). 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 B of the Angiotensin-1 Converting Enzyme N-Domain in Complex with A Diprolyl Inhibitor., PDB code: 6en6:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in 6en6

Go back to Chlorine Binding Sites List in 6en6
Chlorine binding site 1 out of 4 in the Crystal Structure B of the Angiotensin-1 Converting Enzyme N-Domain in Complex with A Diprolyl 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 B of the Angiotensin-1 Converting Enzyme N-Domain in Complex with A Diprolyl Inhibitor. within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl712

b:17.8
occ:1.00
HE A:ARG500 2.3 18.6 1.0
HH A:TYR202 2.4 23.3 1.0
HB3 A:ARG500 2.7 18.8 1.0
HH21 A:ARG500 2.7 21.6 1.0
HB2 A:PRO497 3.1 19.8 1.0
H A:ARG500 3.1 16.9 1.0
HE2 A:TYR202 3.2 23.1 1.0
HB2 A:PRO385 3.2 22.7 1.0
NE A:ARG500 3.2 15.5 1.0
OH A:TYR202 3.2 19.4 1.0
O A:HOH1040 3.2 19.1 1.0
HG2 A:PRO385 3.2 24.8 1.0
HG22 A:ILE499 3.3 17.9 1.0
HE3 A:TRP201 3.4 26.7 1.0
NH2 A:ARG500 3.5 18.0 1.0
HZ3 A:TRP201 3.5 26.1 1.0
CB A:ARG500 3.6 15.7 1.0
N A:ARG500 3.7 14.0 1.0
HG23 A:ILE499 3.7 17.9 1.0
CZ A:ARG500 3.8 19.9 1.0
CB A:PRO385 3.8 18.9 1.0
HG2 A:ARG500 3.8 19.0 1.0
CE2 A:TYR202 3.8 19.2 1.0
HB3 A:PRO497 3.9 19.8 1.0
CB A:PRO497 3.9 16.5 1.0
HB3 A:PRO385 3.9 22.7 1.0
CG A:PRO385 3.9 20.6 1.0
CZ A:TYR202 4.0 20.7 1.0
CG2 A:ILE499 4.0 14.9 1.0
CA A:ARG500 4.1 15.3 1.0
CG A:ARG500 4.1 15.8 1.0
HA A:ARG500 4.1 18.4 1.0
CE3 A:TRP201 4.1 22.3 1.0
CZ3 A:TRP201 4.2 21.8 1.0
CD A:ARG500 4.2 16.8 1.0
HH22 A:ARG500 4.2 21.6 1.0
HB2 A:ARG500 4.3 18.8 1.0
HG2 A:PRO497 4.3 19.6 1.0
H A:ILE499 4.5 19.5 1.0
HG21 A:ILE499 4.5 17.9 1.0
HD2 A:PRO385 4.6 23.8 1.0
HG3 A:PRO385 4.6 24.8 1.0
C A:ILE499 4.7 15.3 1.0
CG A:PRO497 4.7 16.3 1.0
N A:ILE499 4.7 16.2 1.0
HD2 A:ARG500 4.8 20.2 1.0
HD3 A:ARG500 4.8 20.2 1.0
O A:HOH1089 4.8 16.7 1.0
C A:PRO497 4.9 17.6 1.0
CD A:PRO385 4.9 19.8 1.0

Chlorine binding site 2 out of 4 in 6en6

Go back to Chlorine Binding Sites List in 6en6
Chlorine binding site 2 out of 4 in the Crystal Structure B of the Angiotensin-1 Converting Enzyme N-Domain in Complex with A Diprolyl 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 B of the Angiotensin-1 Converting Enzyme N-Domain in Complex with A Diprolyl Inhibitor. within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl711

b:19.3
occ:1.00
HH B:TYR202 2.3 23.7 1.0
HE B:ARG500 2.4 22.2 1.0
HB3 B:ARG500 2.8 19.2 1.0
HH21 B:ARG500 2.8 22.8 1.0
HB2 B:PRO497 2.9 23.0 1.0
O B:HOH1093 3.1 17.9 1.0
OH B:TYR202 3.1 19.7 1.0
HE2 B:TYR202 3.2 23.2 1.0
H B:ARG500 3.2 18.2 1.0
NE B:ARG500 3.2 18.5 1.0
HB2 B:PRO385 3.3 26.9 1.0
HG2 B:PRO385 3.3 25.7 1.0
HG22 B:ILE499 3.3 20.4 1.0
HE3 B:TRP201 3.3 27.9 1.0
HZ3 B:TRP201 3.4 25.8 1.0
NH2 B:ARG500 3.6 19.0 1.0
CB B:ARG500 3.6 16.0 1.0
CB B:PRO497 3.7 19.2 1.0
HB3 B:PRO497 3.7 23.0 1.0
HG23 B:ILE499 3.8 20.4 1.0
N B:ARG500 3.8 15.2 1.0
CE2 B:TYR202 3.8 19.4 1.0
HG2 B:ARG500 3.9 21.1 1.0
CZ B:ARG500 3.9 18.2 1.0
CB B:PRO385 3.9 22.4 1.0
CZ B:TYR202 3.9 21.7 1.0
CG2 B:ILE499 4.0 17.0 1.0
CE3 B:TRP201 4.0 23.2 1.0
CG B:PRO385 4.0 21.4 1.0
CZ3 B:TRP201 4.0 21.5 1.0
HB3 B:PRO385 4.0 26.9 1.0
CG B:ARG500 4.1 17.5 1.0
CA B:ARG500 4.2 17.0 1.0
HG2 B:PRO497 4.2 24.4 1.0
HA B:ARG500 4.2 20.4 1.0
CD B:ARG500 4.2 18.5 1.0
HH22 B:ARG500 4.3 22.8 1.0
HB2 B:ARG500 4.3 19.2 1.0
H B:ILE499 4.4 20.4 1.0
HG21 B:ILE499 4.5 20.4 1.0
CG B:PRO497 4.6 20.4 1.0
HD2 B:PRO385 4.6 27.9 1.0
HG3 B:PRO385 4.7 25.7 1.0
N B:ILE499 4.7 17.0 1.0
C B:PRO497 4.8 17.1 1.0
C B:ILE499 4.8 16.9 1.0
HD3 B:ARG500 4.8 22.2 1.0
HD2 B:ARG500 4.9 22.2 1.0
CA B:PRO497 4.9 17.5 1.0
O B:HOH1033 4.9 20.6 1.0
CD B:PRO385 4.9 23.2 1.0
O B:PRO497 5.0 17.2 1.0

Chlorine binding site 3 out of 4 in 6en6

Go back to Chlorine Binding Sites List in 6en6
Chlorine binding site 3 out of 4 in the Crystal Structure B of the Angiotensin-1 Converting Enzyme N-Domain in Complex with A Diprolyl Inhibitor.


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Crystal Structure B of the Angiotensin-1 Converting Enzyme N-Domain in Complex with A Diprolyl Inhibitor. within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl710

b:20.8
occ:1.00
HE C:ARG500 2.4 25.5 1.0
HH C:TYR202 2.4 26.9 1.0
HH21 C:ARG500 2.8 28.5 1.0
HB3 C:ARG500 2.8 20.5 1.0
HB2 C:PRO497 3.0 23.4 1.0
O C:HOH1132 3.1 23.4 1.0
HG22 C:ILE499 3.1 23.4 1.0
HE1 C:TYR202 3.1 27.9 1.0
H C:ARG500 3.1 21.4 1.0
HB2 C:PRO385 3.2 27.6 1.0
NE C:ARG500 3.2 21.2 1.0
OH C:TYR202 3.2 22.4 1.0
HG2 C:PRO385 3.3 30.0 1.0
HE3 C:TRP201 3.4 31.1 1.0
HZ3 C:TRP201 3.5 31.9 1.0
NH2 C:ARG500 3.5 23.7 1.0
HG23 C:ILE499 3.6 23.4 1.0
CB C:ARG500 3.7 17.1 1.0
N C:ARG500 3.7 17.8 1.0
HB3 C:PRO497 3.8 23.4 1.0
CB C:PRO497 3.8 19.5 1.0
CG2 C:ILE499 3.8 19.5 1.0
CB C:PRO385 3.8 23.0 1.0
CZ C:ARG500 3.8 23.8 1.0
CE1 C:TYR202 3.8 23.2 1.0
HG2 C:ARG500 3.9 23.3 1.0
HB3 C:PRO385 3.9 27.6 1.0
CG C:PRO385 4.0 25.0 1.0
CZ C:TYR202 4.0 22.2 1.0
CE3 C:TRP201 4.1 26.0 1.0
CZ3 C:TRP201 4.1 26.6 1.0
CG C:ARG500 4.1 19.4 1.0
CA C:ARG500 4.2 19.2 1.0
HA C:ARG500 4.2 23.0 1.0
CD C:ARG500 4.2 20.9 1.0
HG21 C:ILE499 4.2 23.4 1.0
HG2 C:PRO497 4.3 25.8 1.0
HH22 C:ARG500 4.3 28.5 1.0
H C:ILE499 4.3 21.6 1.0
HB2 C:ARG500 4.4 20.5 1.0
HD2 C:PRO385 4.6 29.4 1.0
CG C:PRO497 4.6 21.5 1.0
HG3 C:PRO385 4.6 30.0 1.0
N C:ILE499 4.6 18.0 1.0
C C:ILE499 4.7 20.1 1.0
HD2 C:ARG500 4.8 25.1 1.0
C C:PRO497 4.8 21.4 1.0
O C:HOH976 4.9 21.0 1.0
HD3 C:ARG500 4.9 25.1 1.0
CD C:PRO385 4.9 24.5 1.0
CA C:PRO497 4.9 19.7 1.0
CB C:ILE499 5.0 19.4 1.0
N C:TYR498 5.0 19.5 1.0

Chlorine binding site 4 out of 4 in 6en6

Go back to Chlorine Binding Sites List in 6en6
Chlorine binding site 4 out of 4 in the Crystal Structure B of the Angiotensin-1 Converting Enzyme N-Domain in Complex with A Diprolyl Inhibitor.


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Crystal Structure B of the Angiotensin-1 Converting Enzyme N-Domain in Complex with A Diprolyl Inhibitor. within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Cl711

b:18.3
occ:1.00
HE D:ARG500 2.4 20.7 1.0
HH D:TYR202 2.4 21.9 1.0
HB3 D:ARG500 2.7 19.3 1.0
HH21 D:ARG500 2.7 23.8 1.0
HB2 D:PRO497 3.0 20.6 1.0
H D:ARG500 3.0 19.6 1.0
HB2 D:PRO385 3.1 23.0 1.0
OH D:TYR202 3.2 18.2 1.0
HG22 D:ILE499 3.2 17.6 1.0
NE D:ARG500 3.2 17.3 1.0
HE2 D:TYR202 3.3 24.1 1.0
O D:HOH1176 3.3 17.7 1.0
HG2 D:PRO385 3.3 23.4 1.0
HE3 D:TRP201 3.4 30.1 1.0
HZ3 D:TRP201 3.4 28.7 1.0
NH2 D:ARG500 3.5 19.8 1.0
CB D:ARG500 3.6 16.1 1.0
HG23 D:ILE499 3.6 17.6 1.0
N D:ARG500 3.7 16.3 1.0
CB D:PRO385 3.8 19.1 1.0
CB D:PRO497 3.8 17.2 1.0
HB3 D:PRO497 3.8 20.6 1.0
CZ D:ARG500 3.8 19.5 1.0
HG2 D:ARG500 3.8 21.6 1.0
CG2 D:ILE499 3.8 14.7 1.0
CE2 D:TYR202 3.9 20.1 1.0
HB3 D:PRO385 3.9 23.0 1.0
CZ D:TYR202 4.0 18.3 1.0
CG D:PRO385 4.0 19.5 1.0
CE3 D:TRP201 4.1 25.1 1.0
CA D:ARG500 4.1 15.4 1.0
CG D:ARG500 4.1 18.0 1.0
CZ3 D:TRP201 4.1 23.9 1.0
HA D:ARG500 4.1 18.4 1.0
HH22 D:ARG500 4.2 23.8 1.0
CD D:ARG500 4.2 18.8 1.0
HG2 D:PRO497 4.2 22.1 1.0
HB2 D:ARG500 4.3 19.3 1.0
HG21 D:ILE499 4.3 17.6 1.0
H D:ILE499 4.4 19.9 1.0
HD2 D:PRO385 4.5 24.7 1.0
CG D:PRO497 4.6 18.4 1.0
C D:ILE499 4.6 16.0 1.0
N D:ILE499 4.6 16.6 1.0
HG3 D:PRO385 4.7 23.4 1.0
C D:PRO497 4.8 18.2 1.0
HD3 D:ARG500 4.8 22.5 1.0
CD D:PRO385 4.9 20.6 1.0
HD2 D:ARG500 4.9 22.5 1.0
CA D:PRO497 4.9 15.9 1.0
CA D:ILE499 5.0 17.2 1.0

Reference:

S.Fienberg, G.E.Cozier, K.R.Acharya, K.Chibale, E.D.Sturrock. The Design and Development of A Potent and Selective Novel Diprolyl Derivative That Binds to the N-Domain of Angiotensin-I Converting Enzyme. J. Med. Chem. V. 61 344 2018.
ISSN: ISSN 1520-4804
PubMed: 29206036
DOI: 10.1021/ACS.JMEDCHEM.7B01478
Page generated: Sat Jul 27 22:28:22 2024

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