Fluorine in PDB 7mmi: Crystal Structure of Hcv NS3/4A D168A Protease in Complex with NR02-23

Enzymatic activity of Crystal Structure of Hcv NS3/4A D168A Protease in Complex with NR02-23

All present enzymatic activity of Crystal Structure of Hcv NS3/4A D168A Protease in Complex with NR02-23:
3.4.21.98;

Protein crystallography data

The structure of Crystal Structure of Hcv NS3/4A D168A Protease in Complex with NR02-23, PDB code: 7mmi was solved by J.Zephyr, C.A.Schiffer, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 26.11 / 1.80
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 54.166, 58.582, 59.599, 90, 90, 90
R / Rfree (%) 17.2 / 20.8

Other elements in 7mmi:

The structure of Crystal Structure of Hcv NS3/4A D168A Protease in Complex with NR02-23 also contains other interesting chemical elements:

Zinc (Zn) 1 atom

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Crystal Structure of Hcv NS3/4A D168A Protease in Complex with NR02-23 (pdb code 7mmi). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the Crystal Structure of Hcv NS3/4A D168A Protease in Complex with NR02-23, PDB code: 7mmi:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in 7mmi

Go back to Fluorine Binding Sites List in 7mmi
Fluorine binding site 1 out of 3 in the Crystal Structure of Hcv NS3/4A D168A Protease in Complex with NR02-23


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Crystal Structure of Hcv NS3/4A D168A Protease in Complex with NR02-23 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1201

b:34.2
occ:1.00
F51 A:ZJV1201 0.0 34.2 1.0
C50 A:ZJV1201 1.4 29.5 1.0
F53 A:ZJV1201 2.2 32.0 1.0
F52 A:ZJV1201 2.3 38.2 1.0
C48 A:ZJV1201 2.3 23.9 1.0
H481 A:ZJV1201 2.6 28.7 1.0
O42 A:ZJV1201 2.7 19.7 1.0
C41 A:ZJV1201 3.2 17.4 1.0
O43 A:ZJV1201 3.4 18.8 1.0
C49 A:ZJV1201 3.7 28.5 1.0
H491 A:ZJV1201 3.8 34.2 1.0
H492 A:ZJV1201 4.1 34.2 1.0
N40 A:ZJV1201 4.1 15.6 1.0
H401 A:ZJV1201 4.3 18.8 1.0
H493 A:ZJV1201 4.3 34.2 1.0

Fluorine binding site 2 out of 3 in 7mmi

Go back to Fluorine Binding Sites List in 7mmi
Fluorine binding site 2 out of 3 in the Crystal Structure of Hcv NS3/4A D168A Protease in Complex with NR02-23


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Crystal Structure of Hcv NS3/4A D168A Protease in Complex with NR02-23 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1201

b:38.2
occ:1.00
F52 A:ZJV1201 0.0 38.2 1.0
C50 A:ZJV1201 1.4 29.5 1.0
F53 A:ZJV1201 2.2 32.0 1.0
F51 A:ZJV1201 2.3 34.2 1.0
H491 A:ZJV1201 2.3 34.2 1.0
C48 A:ZJV1201 2.4 23.9 1.0
H481 A:ZJV1201 2.7 28.7 1.0
C49 A:ZJV1201 2.8 28.5 1.0
H492 A:ZJV1201 3.4 34.2 1.0
H493 A:ZJV1201 3.5 34.2 1.0
O42 A:ZJV1201 3.5 19.7 1.0
C41 A:ZJV1201 4.5 17.4 1.0
O43 A:ZJV1201 4.7 18.8 1.0

Fluorine binding site 3 out of 3 in 7mmi

Go back to Fluorine Binding Sites List in 7mmi
Fluorine binding site 3 out of 3 in the Crystal Structure of Hcv NS3/4A D168A Protease in Complex with NR02-23


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Crystal Structure of Hcv NS3/4A D168A Protease in Complex with NR02-23 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1201

b:32.0
occ:1.00
F53 A:ZJV1201 0.0 32.0 1.0
C50 A:ZJV1201 1.4 29.5 1.0
F51 A:ZJV1201 2.2 34.2 1.0
F52 A:ZJV1201 2.2 38.2 1.0
C48 A:ZJV1201 2.4 23.9 1.0
O42 A:ZJV1201 2.7 19.7 1.0
H492 A:ZJV1201 2.9 34.2 1.0
C49 A:ZJV1201 3.0 28.5 1.0
H491 A:ZJV1201 3.0 34.2 1.0
H481 A:ZJV1201 3.2 28.7 1.0
HG22 A:VAL1158 3.4 33.7 1.0
HG13 A:VAL1158 3.8 37.0 1.0
C41 A:ZJV1201 3.8 17.4 1.0
H493 A:ZJV1201 3.9 34.2 1.0
HA A:VAL1158 4.3 28.0 1.0
CG2 A:VAL1158 4.3 28.1 1.0
O A:HOH1399 4.4 31.9 1.0
H401 A:ZJV1201 4.4 18.8 1.0
O43 A:ZJV1201 4.5 18.8 1.0
HG21 A:VAL1158 4.6 33.7 1.0
CG1 A:VAL1158 4.6 30.8 1.0
N40 A:ZJV1201 4.6 15.6 1.0
HG11 A:VAL1158 4.8 37.0 1.0
CB A:VAL1158 4.9 24.7 1.0
HG23 A:VAL1158 4.9 33.7 1.0

Reference:

J.Zephyr, D.Nageswara Rao, S.V.Vo, M.Henes, K.Kosovrasti, A.N.Matthew, A.K.Hedger, J.Timm, E.T.Chan, A.Ali, N.Kurt Yilmaz, C.A.Schiffer. Deciphering the Molecular Mechanism of Hcv Protease Inhibitor Fluorination As A General Approach to Avoid Drug Resistance. J.Mol.Biol. V. 434 67503 2022.
ISSN: ESSN 1089-8638
PubMed: 35183560
DOI: 10.1016/J.JMB.2022.167503
Page generated: Wed Apr 5 00:16:46 2023

Last articles

Ca in 3POF
Ca in 3POE
Ca in 3PN7
Ca in 3PG2
Ca in 3POB
Ca in 3PMJ
Ca in 3PMQ
Ca in 3PMF
Ca in 3PGV
Ca in 3PLF
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy