Chlorine in PDB 6mvo: Hcv NS5B 1A Y316 Bound to Compound 49

Enzymatic activity of Hcv NS5B 1A Y316 Bound to Compound 49

All present enzymatic activity of Hcv NS5B 1A Y316 Bound to Compound 49:
2.7.7.48;

Protein crystallography data

The structure of Hcv NS5B 1A Y316 Bound to Compound 49, PDB code: 6mvo was solved by S.P.Williams, K.Kahler, D.J.Price, A.J.Peat, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 29.28 / 1.95
Space group P 1
Cell size a, b, c (Å), α, β, γ (°) 53.225, 61.202, 91.773, 89.70, 86.98, 80.92
R / Rfree (%) 21.7 / 23.5

Other elements in 6mvo:

The structure of Hcv NS5B 1A Y316 Bound to Compound 49 also contains other interesting chemical elements:

Fluorine (F) 2 atoms

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Hcv NS5B 1A Y316 Bound to Compound 49 (pdb code 6mvo). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Hcv NS5B 1A Y316 Bound to Compound 49, PDB code: 6mvo:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in 6mvo

Go back to Chlorine Binding Sites List in 6mvo
Chlorine binding site 1 out of 2 in the Hcv NS5B 1A Y316 Bound to Compound 49


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Hcv NS5B 1A Y316 Bound to Compound 49 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl604

b:25.6
occ:1.00
CL21 A:K4P604 0.0 25.6 1.0
C20 A:K4P604 1.8 23.9 1.0
C22 A:K4P604 2.8 23.5 1.0
C19 A:K4P604 2.8 24.1 1.0
B17 A:K4P604 3.4 24.2 1.0
O18 A:K4P604 3.6 25.0 1.0
O A:HOH736 3.8 26.8 1.0
CG A:MET414 3.8 21.8 1.0
CB A:MET414 3.9 21.1 1.0
C14 A:K4P604 4.1 23.5 1.0
C12 A:K4P604 4.1 22.6 1.0
CA A:ASN411 4.3 20.3 1.0
O A:GLY410 4.3 20.3 1.0
CE2 A:PHE415 4.3 18.7 1.0
N A:ASN411 4.5 20.2 1.0
C A:GLY410 4.5 20.6 1.0
C13 A:K4P604 4.6 23.0 1.0
O16 A:K4P604 4.8 24.8 1.0
CD2 A:PHE415 4.8 18.9 1.0
ND2 A:ASN411 4.8 20.4 1.0

Chlorine binding site 2 out of 2 in 6mvo

Go back to Chlorine Binding Sites List in 6mvo
Chlorine binding site 2 out of 2 in the Hcv NS5B 1A Y316 Bound to Compound 49


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Hcv NS5B 1A Y316 Bound to Compound 49 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl605

b:29.7
occ:1.00
CL21 B:K4P605 0.0 29.7 1.0
C20 B:K4P605 1.8 28.6 1.0
C22 B:K4P605 2.8 28.2 1.0
C19 B:K4P605 2.8 28.6 1.0
B17 B:K4P605 3.4 29.1 1.0
O18 B:K4P605 3.5 30.1 1.0
CG B:MET414 3.8 24.4 1.0
CB B:MET414 3.8 23.6 1.0
C14 B:K4P605 4.1 28.3 1.0
C12 B:K4P605 4.1 27.9 1.0
CA B:ASN411 4.2 23.2 1.0
O B:GLY410 4.2 23.6 1.0
CE2 B:PHE415 4.3 20.4 1.0
N B:ASN411 4.4 23.6 1.0
C B:GLY410 4.4 24.2 1.0
OD1 B:ASN411 4.5 23.3 1.0
C13 B:K4P605 4.6 28.2 1.0
CD2 B:PHE415 4.7 20.4 1.0
O16 B:K4P605 4.7 29.2 1.0
O25 B:K4P605 4.8 28.7 1.0
CB B:ASN411 5.0 23.3 1.0

Reference:

P.Y.Chong, J.B.Shotwell, J.Miller, D.J.Price, A.Maynard, C.Voitenleitner, A.Mathis, S.Williams, J.J.Pouliot, K.Creech, F.Wang, J.Fang, H.Zhang, V.W.Tai, E.Turner, K.M.Kahler, R.Crosby, A.J.Peat. Design of N-Benzoxaborole Benzofuran GSK8175-Optimization of Human Pharmacokinetics Inspired By Metabolites of A Failed Clinical Hcv Inhibitor. J.Med.Chem. V. 62 3254 2019.
ISSN: ISSN 0022-2623
PubMed: 30763090
DOI: 10.1021/ACS.JMEDCHEM.8B01719
Page generated: Sat Dec 12 13:22:21 2020

Last articles

Zn in 8WB0
Zn in 8WAX
Zn in 8WAU
Zn in 8WAZ
Zn in 8WAY
Zn in 8WAV
Zn in 8WAW
Zn in 8WAT
Zn in 8W7M
Zn in 8WD3
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy