Zinc in PDB 7skq: Btscov-RF1.2004 Papain-Like Protease Bound to the Non-Covalent Inhibitor Grl-0617

Enzymatic activity of Btscov-RF1.2004 Papain-Like Protease Bound to the Non-Covalent Inhibitor Grl-0617

All present enzymatic activity of Btscov-RF1.2004 Papain-Like Protease Bound to the Non-Covalent Inhibitor Grl-0617:
3.4.19.12; 3.4.22.69;

Protein crystallography data

The structure of Btscov-RF1.2004 Papain-Like Protease Bound to the Non-Covalent Inhibitor Grl-0617, PDB code: 7skq was solved by B.Freitas, I.Durie, J.Shepard, B.O'boyle, S.Enos, S.D.Pegan, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 47.57 / 3.16
Space group P 2 21 21
Cell size a, b, c (Å), α, β, γ (°) 67.385, 67.167, 165.309, 90, 90, 90
R / Rfree (%) 23 / 25.9

Zinc Binding Sites:

The binding sites of Zinc atom in the Btscov-RF1.2004 Papain-Like Protease Bound to the Non-Covalent Inhibitor Grl-0617 (pdb code 7skq). This binding sites where shown within 5.0 Angstroms radius around Zinc atom.
In total 4 binding sites of Zinc where determined in the Btscov-RF1.2004 Papain-Like Protease Bound to the Non-Covalent Inhibitor Grl-0617, PDB code: 7skq:
Jump to Zinc binding site number: 1; 2; 3; 4;

Zinc binding site 1 out of 4 in 7skq

Go back to Zinc Binding Sites List in 7skq
Zinc binding site 1 out of 4 in the Btscov-RF1.2004 Papain-Like Protease Bound to the Non-Covalent Inhibitor Grl-0617


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 1 of Btscov-RF1.2004 Papain-Like Protease Bound to the Non-Covalent Inhibitor Grl-0617 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Zn401

b:66.2
occ:1.00
SG A:CYS227 2.3 65.5 1.0
SG A:CYS193 2.5 91.9 1.0
SG A:CYS190 2.5 55.5 1.0
SG A:CYS225 2.5 91.3 1.0
CB A:CYS225 3.2 73.2 1.0
CB A:CYS193 3.2 69.9 1.0
CB A:CYS190 3.3 62.0 1.0
CB A:CYS227 3.4 72.4 1.0
N A:CYS227 4.2 87.7 1.0
CG A:ARG229 4.3 72.4 1.0
CA A:CYS227 4.4 78.1 1.0
N A:CYS193 4.4 84.0 1.0
CA A:CYS193 4.5 80.2 1.0
CD A:ARG229 4.6 67.9 1.0
CA A:CYS225 4.7 77.0 1.0
CA A:CYS190 4.7 61.4 1.0
N A:VAL226 5.0 65.9 1.0

Zinc binding site 2 out of 4 in 7skq

Go back to Zinc Binding Sites List in 7skq
Zinc binding site 2 out of 4 in the Btscov-RF1.2004 Papain-Like Protease Bound to the Non-Covalent Inhibitor Grl-0617


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 2 of Btscov-RF1.2004 Papain-Like Protease Bound to the Non-Covalent Inhibitor Grl-0617 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Zn402

b:44.8
occ:1.00
OD2 A:ASP109 2.1 35.0 1.0
NE2 A:HIS90 2.3 31.2 1.0
SG B:CYS271 2.3 106.4 1.0
OD1 A:ASP109 2.6 57.8 1.0
CG A:ASP109 2.7 37.7 1.0
CD2 A:HIS90 3.1 35.0 1.0
CB B:CYS271 3.1 53.2 1.0
CE1 A:HIS90 3.4 56.6 1.0
CA B:CYS271 3.6 47.7 1.0
O B:GLN270 4.0 34.0 1.0
NE1 A:TRP94 4.0 39.9 1.0
CB A:ASP109 4.2 43.3 1.0
O B:HOH507 4.2 37.1 1.0
CG A:HIS90 4.3 36.2 1.0
CB A:ALA108 4.4 61.2 1.0
ND1 A:HIS90 4.4 38.8 1.0
ND2 B:ASN110 4.5 35.7 1.0
CD1 A:TRP94 4.6 40.7 1.0
C B:CYS271 4.6 37.5 1.0
CD1 B:LEU163 4.6 38.6 1.0
N B:CYS271 4.6 30.8 1.0
N A:ASP109 4.7 45.5 1.0
C B:GLN270 4.8 38.3 1.0
C A:ALA108 4.9 52.3 1.0
CA A:ASP109 5.0 54.1 1.0

Zinc binding site 3 out of 4 in 7skq

Go back to Zinc Binding Sites List in 7skq
Zinc binding site 3 out of 4 in the Btscov-RF1.2004 Papain-Like Protease Bound to the Non-Covalent Inhibitor Grl-0617


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 3 of Btscov-RF1.2004 Papain-Like Protease Bound to the Non-Covalent Inhibitor Grl-0617 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Zn402

b:98.7
occ:1.00
SG B:CYS227 2.3 145.8 1.0
SG B:CYS190 2.4 103.5 1.0
SG B:CYS225 2.5 95.9 1.0
SG B:CYS193 2.7 117.9 1.0
CB B:CYS225 3.4 97.6 1.0
CB B:CYS193 3.6 100.5 1.0
CB B:CYS190 3.6 87.2 1.0
CB B:CYS227 4.0 113.8 1.0
NH1 B:ARG229 4.0 104.0 1.0
N B:CYS227 4.5 108.1 1.0
CA B:CYS227 4.7 102.2 1.0
CA B:CYS225 4.8 101.0 1.0
O B:HOH502 4.8 78.8 1.0
O B:GLY228 4.8 102.0 1.0
CA B:CYS193 4.8 97.5 1.0
N B:CYS193 4.8 104.0 1.0
CA B:CYS190 5.0 80.4 1.0

Zinc binding site 4 out of 4 in 7skq

Go back to Zinc Binding Sites List in 7skq
Zinc binding site 4 out of 4 in the Btscov-RF1.2004 Papain-Like Protease Bound to the Non-Covalent Inhibitor Grl-0617


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 4 of Btscov-RF1.2004 Papain-Like Protease Bound to the Non-Covalent Inhibitor Grl-0617 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Zn403

b:57.9
occ:1.00
OD2 B:ASP109 2.1 39.1 1.0
NE2 B:HIS90 2.3 48.7 1.0
SG A:CYS271 2.3 56.2 1.0
OD1 B:ASP109 2.3 62.3 1.0
CG B:ASP109 2.5 41.0 1.0
CB A:CYS271 3.1 48.3 1.0
CD2 B:HIS90 3.1 58.1 1.0
CE1 B:HIS90 3.3 66.9 1.0
CA A:CYS271 3.7 48.6 1.0
O B:HOH506 3.7 33.5 1.0
O A:GLN270 3.9 36.7 1.0
CB B:ASP109 4.0 38.6 1.0
NE1 B:TRP94 4.1 52.2 1.0
CG B:HIS90 4.3 69.4 1.0
ND1 B:HIS90 4.4 70.0 1.0
ND2 A:ASN110 4.4 36.1 1.0
N A:CYS271 4.7 45.8 1.0
C A:GLN270 4.7 48.4 1.0
C A:CYS271 4.7 56.1 1.0
N B:ASP109 4.8 50.7 1.0
CD1 B:TRP94 4.9 55.1 1.0
CB B:ALA108 4.9 64.5 1.0
CA B:ASP109 4.9 39.4 1.0
CD1 A:LEU163 5.0 38.8 1.0

Reference:

B.T.Freitas, D.A.Ahiadorme, R.S.Bagul, I.A.Durie, S.Ghosh, J.Hill, N.E.Kramer, J.Murray, B.M.O'boyle, E.Onobun, M.G.Pirrone, J.D.Shepard, S.Enos, Y.P.Subedi, K.Upadhyaya, R.A.Tripp, B.S.Cummings, D.Crich, S.D.Pegan. Exploring Noncovalent Protease Inhibitors For the Treatment of Severe Acute Respiratory Syndrome and Severe Acute Respiratory Syndrome-Like Coronaviruses. Acs Infect Dis. V. 8 596 2022.
ISSN: ESSN 2373-8227
PubMed: 35199517
DOI: 10.1021/ACSINFECDIS.1C00631
Page generated: Sat Apr 8 03:15:11 2023

Last articles

Cd in 3OMA
Cd in 3OMI
Cd in 3OM3
Cd in 3NQI
Cd in 3MMU
Cd in 3O7S
Cd in 3O39
Cd in 3O7R
Cd in 3MMW
Cd in 3NVJ
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy