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:
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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