Chlorine in PDB 7qgw: Sulfonated Calpeptin Is A Promising Drug Candidate Against Sars-Cov-2 Infections

Enzymatic activity of Sulfonated Calpeptin Is A Promising Drug Candidate Against Sars-Cov-2 Infections

All present enzymatic activity of Sulfonated Calpeptin Is A Promising Drug Candidate Against Sars-Cov-2 Infections:
3.4.22.43;

Protein crystallography data

The structure of Sulfonated Calpeptin Is A Promising Drug Candidate Against Sars-Cov-2 Infections, PDB code: 7qgw was solved by J.Loboda, K.Karnicar, N.Lindic, A.Usenik, J.Lieske, A.Meents, S.Guenther, P.Y.A.Reinke, S.Falke, W.Ewert, D.Turk, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 47.12 / 1.30
Space group P 43 21 2
Cell size a, b, c (Å), α, β, γ (°) 94.24, 94.24, 126.96, 90, 90, 90
R / Rfree (%) 17.2 / 19.6

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Sulfonated Calpeptin Is A Promising Drug Candidate Against Sars-Cov-2 Infections (pdb code 7qgw). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 6 binding sites of Chlorine where determined in the Sulfonated Calpeptin Is A Promising Drug Candidate Against Sars-Cov-2 Infections, PDB code: 7qgw:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6;

Chlorine binding site 1 out of 6 in 7qgw

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Chlorine binding site 1 out of 6 in the Sulfonated Calpeptin Is A Promising Drug Candidate Against Sars-Cov-2 Infections


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Sulfonated Calpeptin Is A Promising Drug Candidate Against Sars-Cov-2 Infections within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl301

b:48.9
occ:1.00
 HE22 A:GLN75 2.0 20.0 0.0
H1 A:HOH544 2.1 20.0 0.0
HZ2 A:LYS78 2.2 20.0 0.0
H2 A:HOH544 2.4 20.0 0.0
O A:HOH544 2.7 24.1 1.0
NE2 A:GLN75 3.0 19.8 1.0
H1 A:HOH519 3.0 20.0 0.0
NZ A:LYS78 3.0 36.6 1.0
HZ3 A:LYS78 3.1 20.0 0.0
H1 A:HOH574 3.1 20.0 0.0
H2 A:HOH574 3.2 20.0 0.0
HE21 A:GLN75 3.5 20.0 0.0
HD2 A:LYS78 3.5 20.0 0.0
O A:HOH574 3.6 81.4 1.0
HZ1 A:LYS78 3.7 20.0 0.0
HA3 A:GLY111 3.7 20.0 0.0
HD3 A:LYS78 3.7 20.0 0.0
O A:HOH519 3.7 39.7 1.0
HE1 A:PHE112 3.9 20.0 0.0
HA2 A:GLY111 3.9 20.0 0.0
CD A:GLN75 3.9 19.0 1.0
CD A:LYS78 4.0 21.6 1.0
OE1 A:GLN75 4.0 23.6 1.0
CE A:LYS78 4.0 30.6 1.0
H2 A:HOH519 4.0 20.0 0.0
H2 A:HOH471 4.1 20.0 0.0
H1 A:HOH407 4.1 20.0 0.0
CA A:GLY111 4.3 16.4 1.0
H A:PHE112 4.3 20.0 0.0
HE2 A:LYS78 4.3 20.0 0.0
CE1 A:PHE112 4.3 15.4 1.0
H2 A:HOH407 4.4 20.0 0.0
HD1 A:PHE112 4.6 20.0 0.0
H1 A:HOH471 4.7 20.0 0.0
O A:HOH407 4.8 32.6 1.0
CD1 A:PHE112 4.8 14.3 1.0
O A:HOH471 4.8 58.8 1.0
O A:THR110 4.9 18.7 1.0
HE3 A:LYS78 4.9 20.0 0.0
HA A:GLN75 5.0 20.0 0.0

Chlorine binding site 2 out of 6 in 7qgw

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Chlorine binding site 2 out of 6 in the Sulfonated Calpeptin Is A Promising Drug Candidate Against Sars-Cov-2 Infections


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Sulfonated Calpeptin Is A Promising Drug Candidate Against Sars-Cov-2 Infections within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl302

b:20.9
occ:1.00
 H B:VAL238 2.2 20.0 0.0
H2 A:HOH587 2.2 20.0 0.0
H1 B:HOH675 2.4 20.0 0.0
C3 B:GOL506 2.5 42.6 1.0
HD22 A:ASN197 2.6 20.0 0.0
HG21 B:VAL238 3.0 20.0 0.0
HA B:PRO237 3.0 20.0 0.0
HB3 B:PRO237 3.1 20.0 0.0
H1 A:HOH587 3.1 20.0 0.0
O A:HOH587 3.1 54.7 1.0
C1 B:GOL506 3.1 34.7 1.0
N B:VAL238 3.2 11.3 1.0
C2 B:GOL506 3.2 47.8 1.0
O B:HOH675 3.3 22.3 1.0
H2 B:HOH675 3.3 20.0 0.0
HB B:VAL238 3.4 20.0 0.0
ND2 A:ASN197 3.4 13.7 1.0
HH22 A:ARG8 3.5 20.0 0.0
HB2 A:ASN197 3.5 20.0 0.0
CA B:PRO237 3.7 11.7 1.0
O3 B:GOL506 3.7 34.2 1.0
CB B:PRO237 3.8 11.7 1.0
CG2 B:VAL238 3.9 13.5 1.0
HD21 A:ASN197 3.9 20.0 0.0
C B:PRO237 4.0 11.2 1.0
CB B:VAL238 4.0 12.7 1.0
O1 B:GOL506 4.0 24.8 1.0
NH2 A:ARG8 4.1 14.7 1.0
HB3 B:PRO414 4.2 20.0 0.0
CA B:VAL238 4.2 12.5 1.0
HG23 B:VAL238 4.3 20.0 0.0
CG A:ASN197 4.3 13.3 1.0
CB A:ASN197 4.3 14.3 1.0
HG A:SER196 4.4 20.0 0.0
HH21 A:ARG8 4.4 20.0 0.0
HE1 B:TYR421 4.5 20.0 0.0
HB2 B:PRO237 4.5 20.0 0.0
HH12 A:ARG8 4.5 20.0 0.0
O2 B:GOL506 4.5 46.8 1.0
HB3 A:ASN197 4.6 20.0 0.0
H2 A:HOH576 4.7 20.0 0.0
O A:HOH576 4.7 35.7 1.0
HG3 B:PRO237 4.7 20.0 0.0
HG22 B:VAL238 4.7 20.0 0.0
H1 A:HOH679 4.7 20.0 0.0
HH B:TYR421 4.9 20.0 0.0
O B:VAL238 4.9 13.7 1.0
CG B:PRO237 4.9 11.8 1.0
CZ A:ARG8 4.9 13.5 1.0
O A:SER196 4.9 14.6 1.0
HD1 A:TYR199 4.9 20.0 0.0
HA B:VAL238 5.0 20.0 0.0

Chlorine binding site 3 out of 6 in 7qgw

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Chlorine binding site 3 out of 6 in the Sulfonated Calpeptin Is A Promising Drug Candidate Against Sars-Cov-2 Infections


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Sulfonated Calpeptin Is A Promising Drug Candidate Against Sars-Cov-2 Infections within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl303

b:31.9
occ:1.00
 HE22 A:GLN179 2.2 20.0 0.0
HZ1 A:LYS121 2.2 20.0 0.0
H1 A:HOH633 2.3 20.0 0.0
HZ2 A:LYS182 2.5 20.0 0.0
HZ3 A:LYS121 2.6 20.0 0.0
NZ A:LYS121 2.9 36.7 1.0
H2 A:HOH633 2.9 20.0 0.0
HE1 A:MET124 3.0 20.0 0.0
O A:HOH633 3.0 26.7 1.0
NE2 A:GLN179 3.1 51.5 1.0
HZ1 A:LYS204 3.2 20.0 0.0
HZ3 A:LYS204 3.2 20.0 0.0
HZ2 A:LYS121 3.3 20.0 0.0
HD3 A:LYS182 3.3 20.0 0.0
HD2 A:LYS182 3.4 20.0 0.0
NZ A:LYS204 3.5 16.9 1.0
HZ2 A:LYS204 3.5 20.0 0.0
NZ A:LYS182 3.5 24.6 1.0
HE21 A:GLN179 3.7 20.0 0.0
SD A:MET124 3.7 17.7 1.0
CE A:MET124 3.7 21.9 1.0
OD1 A:ASP205 3.8 20.9 1.0
H2 A:HOH434 3.8 20.0 0.0
CD A:LYS182 3.8 19.6 1.0
HZ1 A:LYS182 3.9 20.0 0.0
CD A:GLN179 3.9 44.8 1.0
OE1 A:GLN179 4.0 37.0 1.0
H2 A:HOH496 4.0 20.0 0.0
H1 A:HOH714 4.0 20.0 0.0
HE3 A:LYS121 4.1 20.0 0.0
CE A:LYS121 4.1 51.1 1.0
HE2 A:MET124 4.1 20.0 0.0
HZ3 A:LYS182 4.1 20.0 0.0
O A:HOH434 4.3 17.9 1.0
CE A:LYS182 4.3 22.8 1.0
H1 A:HOH434 4.3 20.0 0.0
H2 A:HOH551 4.4 20.0 0.0
O A:HOH496 4.5 18.1 1.0
H2 A:HOH469 4.6 20.0 0.0
H2 A:HOH417 4.6 20.0 0.0
HE3 A:MET124 4.7 20.0 0.0
H2 A:HOH714 4.7 20.0 0.0
HE2 A:LYS121 4.7 20.0 0.0
H1 A:HOH469 4.7 20.0 0.0
O A:HOH469 4.8 21.1 1.0
O A:HOH714 4.8 105.9 1.0
HA A:GLN179 4.8 20.0 0.0
H1 A:HOH496 4.8 20.0 0.0
HD3 A:LYS121 4.8 20.0 0.0
O A:HOH551 4.8 70.7 1.0
CG A:ASP205 4.9 21.0 1.0
HE2 A:LYS182 5.0 20.0 0.0
CE A:LYS204 5.0 15.7 1.0
CD A:LYS121 5.0 50.5 1.0

Chlorine binding site 4 out of 6 in 7qgw

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Chlorine binding site 4 out of 6 in the Sulfonated Calpeptin Is A Promising Drug Candidate Against Sars-Cov-2 Infections


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Sulfonated Calpeptin Is A Promising Drug Candidate Against Sars-Cov-2 Infections within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl306

b:20.3
occ:1.00
 H A:ALA71 2.1 20.0 0.0
H1 A:HOH591 2.1 20.0 0.0
H1 A:HOH430 2.1 20.0 0.0
H2 A:HOH702 2.6 20.0 0.0
HB3 A:PHE69 2.7 20.0 0.0
H A:MET70 2.8 20.0 0.0
O A:HOH591 2.9 25.8 1.0
H2 A:HOH591 2.9 20.0 0.0
O A:HOH430 3.0 20.1 1.0
HB2 A:MET70 3.1 20.0 0.0
N A:ALA71 3.1 11.5 1.0
H2 A:HOH430 3.2 20.0 0.0
N A:MET70 3.3 10.9 1.0
HB2 A:ALA71 3.3 20.0 0.0
HB1 A:ALA71 3.3 20.0 0.0
HD1 A:PHE69 3.4 20.0 0.0
HE3 A:MET70 3.5 20.0 0.0
O A:HOH702 3.5 46.2 1.0
CB A:ALA71 3.7 14.8 1.0
CB A:PHE69 3.7 13.4 1.0
CA A:MET70 3.9 11.1 1.0
CB A:MET70 3.9 11.3 1.0
C A:PHE69 4.0 11.1 1.0
CA A:ALA71 4.0 12.8 1.0
C A:MET70 4.0 11.1 1.0
HA A:PHE69 4.0 20.0 0.0
H1 A:HOH702 4.0 20.0 0.0
CA A:PHE69 4.2 11.7 1.0
H2 A:HOH443 4.2 20.0 0.0
HG A:SER217 4.2 20.0 0.0
CD1 A:PHE69 4.2 16.5 1.0
CE A:MET70 4.3 12.4 1.0
H1 A:HOH443 4.3 20.0 0.0
H A:ARG72 4.4 20.0 0.0
HB3 A:ALA215 4.4 20.0 0.0
HB2 A:PHE69 4.4 20.0 0.0
HE1 A:MET70 4.4 20.0 0.0
CG A:PHE69 4.5 15.0 1.0
SD A:MET70 4.5 10.6 1.0
H133 A:RN2309 4.5 20.0 0.0
H2 A:HOH718 4.5 20.0 0.0
HA A:ALA71 4.6 20.0 0.0
HB3 A:MET70 4.7 20.0 0.0
H132 A:RN2309 4.7 20.0 0.0
HB3 A:ALA71 4.7 20.0 0.0
OG A:SER217 4.7 14.0 1.0
O A:HOH443 4.7 42.5 1.0
O A:ALA215 4.7 16.9 1.0
H2 A:HOH482 4.8 20.0 0.0
O A:PHE69 4.8 12.8 1.0
CG A:MET70 4.8 10.7 1.0
HA A:MET70 4.9 20.0 0.0

Chlorine binding site 5 out of 6 in 7qgw

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Chlorine binding site 5 out of 6 in the Sulfonated Calpeptin Is A Promising Drug Candidate Against Sars-Cov-2 Infections


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 5 of Sulfonated Calpeptin Is A Promising Drug Candidate Against Sars-Cov-2 Infections within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl502

b:18.8
occ:1.00
 H2 B:HOH779 2.2 20.0 0.0
H B:ALA293 2.2 20.0 0.0
H2 B:HOH880 2.2 20.0 0.0
H2 B:HOH617 2.3 20.0 0.0
HB3 B:PHE291 2.7 20.0 0.0
H B:MET292 2.8 20.0 0.0
H1 B:HOH880 2.9 20.0 0.0
O B:HOH880 3.0 58.9 1.0
HB2 B:MET292 3.0 20.0 0.0
H1 B:HOH860 3.1 20.0 0.0
O B:HOH779 3.1 24.4 1.0
N B:ALA293 3.2 16.0 1.0
HE3 B:MET292 3.2 20.0 0.0
O B:HOH617 3.2 19.5 1.0
N B:MET292 3.3 13.4 1.0
H1 B:HOH779 3.3 20.0 0.0
H1 B:HOH617 3.3 20.0 0.0
HB2 B:ALA293 3.4 20.0 0.0
HD1 B:PHE291 3.4 20.0 0.0
HB1 B:ALA293 3.5 20.0 0.0
C3 B:GOL509 3.7 87.5 1.0
CB B:PHE291 3.7 15.5 1.0
CB B:ALA293 3.8 20.7 1.0
CA B:MET292 3.9 14.9 1.0
CB B:MET292 3.9 14.9 1.0
HA B:PHE291 3.9 20.0 0.0
C B:PHE291 3.9 14.5 1.0
O B:HOH860 4.0 88.1 1.0
C B:MET292 4.0 14.2 1.0
CA B:PHE291 4.1 13.3 1.0
CA B:ALA293 4.1 16.4 1.0
CE B:MET292 4.1 15.3 1.0
H1 B:HOH941 4.1 20.0 0.0
H2 B:HOH860 4.2 20.0 0.0
CD1 B:PHE291 4.2 19.0 1.0
C2 B:GOL509 4.3 92.1 1.0
HG B:SER439 4.3 20.0 0.0
HB2 B:PHE291 4.4 20.0 0.0
SD B:MET292 4.4 14.2 1.0
H B:ARG294 4.4 20.0 0.0
CG B:PHE291 4.5 17.0 1.0
H132 B:RN2510 4.5 20.0 0.0
H133 B:RN2510 4.5 20.0 0.0
H1 B:HOH724 4.6 20.0 0.0
H2 B:HOH941 4.6 20.0 0.0
HE1 B:MET292 4.6 20.0 0.0
HB3 B:MET292 4.6 20.0 0.0
HA B:ALA293 4.7 20.0 0.0
H2 B:HOH724 4.7 20.0 0.0
HB3 B:ALA437 4.7 20.0 0.0
O3 B:GOL509 4.7 88.3 1.0
CG B:MET292 4.7 14.2 1.0
OG B:SER439 4.7 19.0 1.0
O B:PHE291 4.8 14.3 1.0
O B:HOH941 4.8 50.8 1.0
HB3 B:ALA293 4.8 20.0 0.0
O B:ALA437 4.9 19.9 1.0
HA B:MET292 4.9 20.0 0.0
HE2 B:MET292 4.9 20.0 0.0
C13 B:RN2510 5.0 17.8 1.0

Chlorine binding site 6 out of 6 in 7qgw

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Chlorine binding site 6 out of 6 in the Sulfonated Calpeptin Is A Promising Drug Candidate Against Sars-Cov-2 Infections


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 6 of Sulfonated Calpeptin Is A Promising Drug Candidate Against Sars-Cov-2 Infections within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl507

b:43.4
occ:1.00
 H1 B:HOH823 2.1 20.0 0.0
HZ1 B:LYS343 2.2 20.0 0.0
HZ2 B:LYS404 2.3 20.0 0.0
HE22 B:GLN401 2.5 20.0 0.0
HZ3 B:LYS343 2.6 20.0 0.0
NZ B:LYS343 2.8 64.8 1.0
O B:HOH823 2.9 37.7 1.0
H2 B:HOH823 3.0 20.0 0.0
HZ1 B:LYS426 3.0 20.0 0.0
HE1 B:MET346 3.1 20.0 0.0
HZ3 B:LYS426 3.2 20.0 0.0
HZ2 B:LYS343 3.2 20.0 0.0
HD2 B:LYS404 3.3 20.0 0.0
H1 B:HOH636 3.3 20.0 0.0
NE2 B:GLN401 3.3 54.3 1.0
HZ2 B:LYS426 3.4 20.0 0.0
NZ B:LYS404 3.4 29.4 1.0
NZ B:LYS426 3.4 20.6 1.0
HD3 B:LYS404 3.4 20.0 0.0
H2 B:HOH743 3.5 20.0 0.0
SD B:MET346 3.7 23.6 1.0
OD2 B:ASP427 3.7 25.5 1.0
CD B:LYS404 3.7 26.6 1.0
HZ3 B:LYS404 3.8 20.0 0.0
OE1 B:GLN401 3.8 49.0 1.0
CE B:MET346 3.9 24.0 1.0
H1 B:HOH910 3.9 20.0 0.0
HZ1 B:LYS404 3.9 20.0 0.0
HE21 B:GLN401 3.9 20.0 0.0
CD B:GLN401 4.0 54.1 1.0
O B:HOH790 4.1 98.2 1.0
CE B:LYS343 4.1 62.3 1.0
H1 B:HOH790 4.1 20.0 0.0
HE2 B:LYS343 4.2 20.0 0.0
CE B:LYS404 4.2 26.5 1.0
H1 B:HOH682 4.2 20.0 0.0
O B:HOH636 4.2 28.5 1.0
H2 B:HOH790 4.2 20.0 0.0
O B:HOH743 4.4 21.8 1.0
H2 B:HOH721 4.4 20.0 0.0
H1 B:HOH721 4.4 20.0 0.0
HE3 B:MET346 4.5 20.0 0.0
H1 B:HOH743 4.5 20.0 0.0
HE3 B:LYS343 4.6 20.0 0.0
H2 B:HOH636 4.6 20.0 0.0
HE2 B:MET346 4.6 20.0 0.0
O B:HOH910 4.8 97.0 1.0
CG B:ASP427 4.8 23.7 1.0
HE3 B:LYS404 4.9 20.0 0.0
CE B:LYS426 4.9 19.4 1.0
HE2 B:LYS404 4.9 20.0 0.0
HA B:GLN401 4.9 20.0 0.0
H2 B:HOH910 4.9 20.0 0.0
O B:HOH721 4.9 45.8 1.0

Reference:

P.Y.A.Reinke, S.Falke, J.Lieske, W.Ewert, J.Loboda, A.Rahmani Mashhour, M.Hauser, K.Karnicar, N.Lindic, A.Usenik, M.Lach, H.Boehler, T.Beck, R.Cox, H.N.Chapman, W.Hinrichs, D.Turk, S.Guenther, A.Meents. Sulfonated Calpeptin Is A Promising Drug Candidate Against Sars-Cov-2 Infections To Be Published.
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