Chlorine in PDB 6f9v: Crystal Structure of Human Angiotensin-1 Converting Enzyme N-Domain in Complex with Sampatrilat.

Enzymatic activity of Crystal Structure of Human Angiotensin-1 Converting Enzyme N-Domain in Complex with Sampatrilat.

All present enzymatic activity of Crystal Structure of Human Angiotensin-1 Converting Enzyme N-Domain in Complex with Sampatrilat.:
3.4.15.1;

Protein crystallography data

The structure of Crystal Structure of Human Angiotensin-1 Converting Enzyme N-Domain in Complex with Sampatrilat., PDB code: 6f9v was solved by G.E.Cozier, K.R.Acharya, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 21.97 / 1.69
Space group P 1
Cell size a, b, c (Å), α, β, γ (°) 73.224, 77.215, 83.107, 88.36, 64.20, 75.29
R / Rfree (%) 18.3 / 21.2

Other elements in 6f9v:

The structure of Crystal Structure of Human Angiotensin-1 Converting Enzyme N-Domain in Complex with Sampatrilat. also contains other interesting chemical elements:

Magnesium (Mg) 3 atoms
Zinc (Zn) 2 atoms

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structure of Human Angiotensin-1 Converting Enzyme N-Domain in Complex with Sampatrilat. (pdb code 6f9v). 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 Human Angiotensin-1 Converting Enzyme N-Domain in Complex with Sampatrilat., PDB code: 6f9v:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in 6f9v

Go back to Chlorine Binding Sites List in 6f9v
Chlorine binding site 1 out of 4 in the Crystal Structure of Human Angiotensin-1 Converting Enzyme N-Domain in Complex with Sampatrilat.


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 Human Angiotensin-1 Converting Enzyme N-Domain in Complex with Sampatrilat. within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl703

b:22.9
occ:1.00
 HH A:TYR202 2.3 27.2 1.0
HE A:ARG500 2.3 28.1 1.0
HH21 A:ARG500 2.7 31.5 1.0
HB3 A:ARG500 2.7 24.5 1.0
HB2 A:PRO497 2.9 27.9 1.0
OH A:TYR202 3.0 22.7 1.0
H A:ARG500 3.1 22.1 1.0
HB2 A:PRO385 3.1 33.6 1.0
O A:HOH1128 3.1 24.4 1.0
HE2 A:TYR202 3.1 29.6 1.0
NE A:ARG500 3.1 23.4 1.0
HE3 A:TRP201 3.2 35.8 1.0
HG2 A:PRO385 3.2 27.0 1.0
HZ3 A:TRP201 3.3 40.1 1.0
HG22 A:ILE499 3.3 24.6 1.0
NH2 A:ARG500 3.4 26.2 1.0
CB A:ARG500 3.6 20.4 1.0
HG2 A:ARG500 3.7 26.6 1.0
N A:ARG500 3.7 18.4 1.0
CB A:PRO497 3.7 23.2 1.0
HG23 A:ILE499 3.8 24.6 1.0
CB A:PRO385 3.8 28.0 1.0
CZ A:ARG500 3.8 29.3 1.0
HB3 A:PRO497 3.8 27.9 1.0
CE2 A:TYR202 3.8 24.7 1.0
CE3 A:TRP201 3.9 29.8 1.0
CZ A:TYR202 3.9 23.1 1.0
HB3 A:PRO385 3.9 33.6 1.0
CZ3 A:TRP201 3.9 33.4 1.0
CG A:PRO385 3.9 22.5 1.0
CG2 A:ILE499 4.0 20.5 1.0
CG A:ARG500 4.0 22.2 1.0
CA A:ARG500 4.1 19.3 1.0
HG2 A:PRO497 4.1 28.9 1.0
HA A:ARG500 4.1 23.2 1.0
HH22 A:ARG500 4.2 31.5 1.0
CD A:ARG500 4.2 21.7 1.0
HB2 A:ARG500 4.3 24.5 1.0
HG21 A:ILE499 4.5 24.6 1.0
HD2 A:PRO385 4.5 26.3 1.0
CG A:PRO497 4.5 24.1 1.0
H A:ILE499 4.5 26.1 1.0
HG3 A:PRO385 4.6 27.0 1.0
C A:ILE499 4.7 18.9 1.0
C A:PRO497 4.8 23.2 1.0
HD3 A:ARG500 4.8 26.0 1.0
N A:ILE499 4.8 21.7 1.0
HD2 A:ARG500 4.8 26.0 1.0
CD A:PRO385 4.8 21.9 1.0
CA A:PRO497 4.9 21.1 1.0
O A:HOH1021 5.0 21.3 1.0
O A:PRO497 5.0 21.4 1.0
HG3 A:ARG500 5.0 26.6 1.0

Chlorine binding site 2 out of 4 in 6f9v

Go back to Chlorine Binding Sites List in 6f9v
Chlorine binding site 2 out of 4 in the Crystal Structure of Human Angiotensin-1 Converting Enzyme N-Domain in Complex with Sampatrilat.


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 Human Angiotensin-1 Converting Enzyme N-Domain in Complex with Sampatrilat. within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl704

b:26.9
occ:1.00
 H A:GLY382 2.3 28.9 1.0
HA A:PRO385 2.9 27.6 1.0
HB3 A:ARG381 3.1 35.8 1.0
N11 A:D0Z702 3.1 25.8 1.0
N A:GLY382 3.1 24.1 1.0
HD3 A:ARG381 3.1 40.2 1.0
O A:HOH1122 3.2 31.6 1.0
H102 A:D0Z702 3.2 32.9 1.0
HD2 A:HIS388 3.2 27.4 1.0
H11 A:EDO718 3.4 58.0 1.0
H111 A:D0Z702 3.5 31.0 1.0
HA3 A:GLY382 3.5 30.6 1.0
HB2 A:HIS388 3.6 27.0 1.0
H112 A:D0Z702 3.6 31.0 1.0
HG3 A:PRO385 3.6 27.0 1.0
C10 A:D0Z702 3.7 27.4 1.0
CA A:PRO385 3.8 23.0 1.0
HA A:ARG381 3.8 31.8 1.0
CA A:GLY382 3.9 25.5 1.0
CD2 A:HIS388 3.9 22.9 1.0
CB A:ARG381 3.9 29.8 1.0
HB3 A:PRO385 4.0 33.6 1.0
CD A:ARG381 4.0 33.5 1.0
HH11 A:ARG381 4.0 40.4 1.0
H101 A:D0Z702 4.0 32.9 1.0
C A:ARG381 4.1 22.0 1.0
CA A:ARG381 4.2 26.5 1.0
N A:PRO385 4.2 21.4 1.0
CB A:PRO385 4.3 28.0 1.0
NE A:ARG381 4.3 31.4 1.0
NH1 A:ARG381 4.3 33.6 1.0
CG A:PRO385 4.3 22.5 1.0
CB A:HIS388 4.4 22.5 1.0
CG A:HIS388 4.4 23.5 1.0
O A:ASN384 4.4 24.9 1.0
C1 A:EDO718 4.4 48.3 1.0
CZ A:ARG381 4.4 29.3 1.0
O A:HOH919 4.4 26.4 1.0
O A:GLY382 4.5 24.5 1.0
C A:ASN384 4.5 25.0 1.0
CG A:ARG381 4.6 31.2 1.0
C A:GLY382 4.6 27.4 1.0
HB3 A:HIS388 4.6 27.0 1.0
HB2 A:ARG381 4.7 35.8 1.0
HA2 A:GLY382 4.7 30.6 1.0
HE A:ARG381 4.7 37.6 1.0
HH12 A:ARG381 4.7 40.4 1.0
HD2 A:ARG381 4.7 40.2 1.0
HO1 A:EDO718 4.7 67.8 1.0
CD A:PRO385 4.8 21.9 1.0
HD3 A:PRO385 4.8 26.3 1.0
O1 A:EDO718 4.8 56.5 1.0
C A:PRO385 4.9 24.3 1.0
H21 A:EDO718 4.9 59.1 1.0
O A:PRO385 4.9 23.7 1.0
NE2 A:HIS388 4.9 25.9 1.0
C09 A:D0Z702 5.0 34.5 1.0
H A:HIS388 5.0 25.9 1.0

Chlorine binding site 3 out of 4 in 6f9v

Go back to Chlorine Binding Sites List in 6f9v
Chlorine binding site 3 out of 4 in the Crystal Structure of Human Angiotensin-1 Converting Enzyme N-Domain in Complex with Sampatrilat.


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 Human Angiotensin-1 Converting Enzyme N-Domain in Complex with Sampatrilat. within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl703

b:30.6
occ:1.00
 HH B:TYR202 2.3 36.1 1.0
HE B:ARG500 2.4 29.3 1.0
HB3 B:ARG500 2.8 26.4 1.0
HH21 B:ARG500 2.8 34.0 1.0
HB2 B:PRO497 2.9 32.7 1.0
O B:HOH1043 3.0 32.5 1.0
OH B:TYR202 3.1 30.1 1.0
H B:ARG500 3.1 30.6 1.0
HB2 B:PRO385 3.2 33.6 1.0
HE1 B:TYR202 3.2 45.5 1.0
HE3 B:TRP201 3.2 39.1 1.0
HZ3 B:TRP201 3.2 41.8 1.0
NE B:ARG500 3.2 24.4 1.0
HG22 B:ILE499 3.3 31.3 1.0
HG2 B:PRO385 3.4 43.2 1.0
NH2 B:ARG500 3.5 28.3 1.0
CB B:ARG500 3.6 22.0 1.0
CB B:PRO497 3.7 27.3 1.0
HB3 B:PRO497 3.7 32.7 1.0
HG23 B:ILE499 3.7 31.3 1.0
HG2 B:ARG500 3.7 28.2 1.0
N B:ARG500 3.7 25.5 1.0
CB B:PRO385 3.8 28.0 1.0
CE3 B:TRP201 3.8 32.6 1.0
CE1 B:TYR202 3.8 37.9 1.0
CZ B:ARG500 3.9 25.8 1.0
CZ3 B:TRP201 3.9 34.8 1.0
CZ B:TYR202 3.9 31.8 1.0
CG2 B:ILE499 3.9 26.1 1.0
HB3 B:PRO385 3.9 33.6 1.0
CG B:ARG500 4.0 23.5 1.0
CG B:PRO385 4.1 36.0 1.0
HG2 B:PRO497 4.1 35.3 1.0
CA B:ARG500 4.1 23.4 1.0
HA B:ARG500 4.2 28.1 1.0
CD B:ARG500 4.3 23.4 1.0
HH22 B:ARG500 4.3 34.0 1.0
HB2 B:ARG500 4.4 26.4 1.0
H B:ILE499 4.4 29.5 1.0
HG21 B:ILE499 4.4 31.3 1.0
CG B:PRO497 4.5 29.4 1.0
HD2 B:PRO385 4.6 42.9 1.0
N B:ILE499 4.7 24.6 1.0
C B:ILE499 4.7 19.6 1.0
HG3 B:PRO385 4.8 43.2 1.0
C B:PRO497 4.8 28.4 1.0
HD2 B:ARG500 4.8 28.1 1.0
O B:HOH951 4.8 31.4 1.0
HD3 B:ARG500 4.9 28.1 1.0
CA B:PRO497 4.9 21.1 1.0
CD B:PRO385 4.9 35.8 1.0
O B:PRO497 5.0 23.9 1.0
HG3 B:ARG500 5.0 28.2 1.0

Chlorine binding site 4 out of 4 in 6f9v

Go back to Chlorine Binding Sites List in 6f9v
Chlorine binding site 4 out of 4 in the Crystal Structure of Human Angiotensin-1 Converting Enzyme N-Domain in Complex with Sampatrilat.


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 Human Angiotensin-1 Converting Enzyme N-Domain in Complex with Sampatrilat. within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl704

b:35.0
occ:1.00
 H111 B:D0Z702 2.2 37.5 1.0
H B:GLY382 2.4 33.7 1.0
HA B:PRO385 2.8 35.6 1.0
HB3 B:ARG381 2.9 48.5 1.0
N11 B:D0Z702 3.0 31.2 1.0
O B:HOH1084 3.1 41.1 1.0
H12 B:EDO711 3.1 57.1 1.0
HD2 B:HIS388 3.2 42.7 1.0
N B:GLY382 3.3 28.1 1.0
HD3 B:ARG381 3.4 53.6 1.0
HG3 B:PRO385 3.4 43.2 1.0
HB2 B:HIS388 3.6 35.1 1.0
H112 B:D0Z702 3.6 37.5 1.0
CA B:PRO385 3.6 29.7 1.0
HA3 B:GLY382 3.8 42.9 1.0
H102 B:D0Z702 3.8 46.7 1.0
C10 B:D0Z702 3.8 38.9 1.0
CB B:ARG381 3.8 40.4 1.0
HA B:ARG381 3.8 37.8 1.0
HB3 B:PRO385 3.8 33.6 1.0
H101 B:D0Z702 3.8 46.7 1.0
CD2 B:HIS388 3.9 35.5 1.0
CA B:GLY382 4.1 35.7 1.0
N B:PRO385 4.1 37.2 1.0
CB B:PRO385 4.1 28.0 1.0
CG B:PRO385 4.1 36.0 1.0
C1 B:EDO711 4.1 47.6 1.0
CA B:ARG381 4.1 31.5 1.0
CD B:ARG381 4.2 44.6 1.0
HH11 B:ARG381 4.2 51.8 1.0
C B:ARG381 4.2 37.9 1.0
H11 B:EDO711 4.3 57.1 1.0
CB B:HIS388 4.3 29.2 1.0
O B:HOH907 4.4 27.9 1.0
NE B:ARG381 4.4 46.4 1.0
O B:ASN384 4.4 33.9 1.0
NH1 B:ARG381 4.4 43.2 1.0
C B:ASN384 4.4 38.1 1.0
CG B:HIS388 4.4 25.9 1.0
HB2 B:ARG381 4.4 48.5 1.0
H22 B:EDO711 4.4 58.2 1.0
CZ B:ARG381 4.5 46.3 1.0
HB3 B:HIS388 4.5 35.1 1.0
CG B:ARG381 4.5 33.2 1.0
CD B:PRO385 4.6 35.8 1.0
HD3 B:PRO385 4.6 42.9 1.0
O B:GLY382 4.7 36.5 1.0
C B:PRO385 4.8 29.8 1.0
HH12 B:ARG381 4.8 51.8 1.0
C B:GLY382 4.8 27.0 1.0
O B:PRO385 4.8 28.0 1.0
HE B:ARG381 4.8 55.7 1.0
HA2 B:GLY382 4.9 42.9 1.0
H B:HIS388 4.9 33.8 1.0
C2 B:EDO711 4.9 48.5 1.0
HG2 B:PRO385 4.9 43.2 1.0
HD2 B:ARG381 5.0 53.6 1.0
HG3 B:ARG381 5.0 39.8 1.0
HO1 B:EDO711 5.0 62.5 1.0

Reference:

G.E.Cozier, S.L.Schwager, R.K.Sharma, K.Chibale, E.D.Sturrock, K.R.Acharya. Crystal Structures of Sampatrilat and Sampatrilat-Asp in Complex with Human Ace - A Molecular Basis For Domain Selectivity. Febs J. V. 285 1477 2018.
ISSN: ISSN 1742-4658
PubMed: 29476645
DOI: 10.1111/FEBS.14421
Page generated: Sat Dec 12 12:58:18 2020

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