Fluorine in PDB 6v1j: Structure of Kpc-2 Bound to QPX7728 at 1.30 A

Enzymatic activity of Structure of Kpc-2 Bound to QPX7728 at 1.30 A

All present enzymatic activity of Structure of Kpc-2 Bound to QPX7728 at 1.30 A:
3.5.2.6;

Protein crystallography data

The structure of Structure of Kpc-2 Bound to QPX7728 at 1.30 A, PDB code: 6v1j was solved by O.A.Pemberton, Y.Chen, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 40.80 / 1.30
Space group P 2 21 21
Cell size a, b, c (Å), α, β, γ (°) 55.660, 59.990, 78.160, 90.00, 90.00, 90.00
R / Rfree (%) 14.4 / 18

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Structure of Kpc-2 Bound to QPX7728 at 1.30 A (pdb code 6v1j). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Structure of Kpc-2 Bound to QPX7728 at 1.30 A, PDB code: 6v1j:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in 6v1j

Go back to Fluorine Binding Sites List in 6v1j
Fluorine binding site 1 out of 2 in the Structure of Kpc-2 Bound to QPX7728 at 1.30 A


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Structure of Kpc-2 Bound to QPX7728 at 1.30 A within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F301

b:13.2
occ:1.00
F06 A:RM9301 0.0 13.2 1.0
C05 A:RM9301 1.3 11.3 1.0
C07 A:RM9301 2.4 12.7 1.0
C04 A:RM9301 2.4 9.6 1.0
C02 A:RM9301 2.8 9.5 1.0
O03 A:RM9301 2.9 10.1 1.0
O A:HOH619 3.0 28.1 1.0
O A:HOH519 3.1 13.7 1.0
OG1 A:THR237 3.4 8.8 1.0
C08 A:RM9301 3.6 10.8 1.0
C10 A:RM9301 3.6 9.2 1.0
O01 A:RM9301 3.7 11.3 1.0
CB A:THR237 4.0 9.1 1.0
C09 A:RM9301 4.1 9.4 1.0
O A:HOH655 4.2 53.0 1.0
NH2 A:ARG220 4.3 10.8 1.0
CZ2 A:TRP105 4.6 22.8 1.0
O A:HOH476 4.6 20.5 1.0
CG2 A:THR237 4.7 10.5 1.0
CH2 A:TRP105 4.7 23.2 1.0
O11 A:RM9301 4.8 8.6 1.0
CB A:THR216 5.0 10.5 1.0

Fluorine binding site 2 out of 2 in 6v1j

Go back to Fluorine Binding Sites List in 6v1j
Fluorine binding site 2 out of 2 in the Structure of Kpc-2 Bound to QPX7728 at 1.30 A


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Structure of Kpc-2 Bound to QPX7728 at 1.30 A within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F302

b:23.2
occ:0.84
F06 A:QNA302 0.0 23.2 0.8
C05 A:QNA302 1.4 21.5 0.8
C07 A:QNA302 2.4 21.6 0.8
C04 A:QNA302 2.4 21.8 0.8
C02 A:QNA302 2.9 21.9 0.8
CD2 A:TYR129 3.2 13.3 1.0
CD1 A:ILE108 3.2 12.9 1.0
O01 A:QNA302 3.3 22.2 0.8
CE2 A:TYR129 3.4 13.6 1.0
CB A:PRO107 3.5 13.7 1.0
O A:HOH482 3.6 32.3 1.0
O03 A:QNA302 3.7 21.6 0.8
C08 A:QNA302 3.7 21.8 0.8
C10 A:QNA302 3.8 23.6 0.8
CG A:TYR129 4.0 12.6 1.0
CG1 A:ILE108 4.1 11.9 1.0
CG A:PRO107 4.1 14.4 1.0
C A:PRO107 4.2 12.4 1.0
C09 A:QNA302 4.2 23.1 0.8
O A:PRO107 4.2 14.1 1.0
CZ A:TYR129 4.3 14.9 1.0
CA A:PRO107 4.5 12.8 1.0
N A:ILE108 4.5 11.9 1.0
NZ A:LYS111 4.5 17.5 1.0
O A:HOH685 4.6 59.9 1.0
CE A:LYS111 4.6 17.3 1.0
CB A:TYR129 4.6 11.4 1.0
O A:HOH465 4.7 40.2 1.0
CD1 A:TYR129 4.8 13.1 1.0
O11 A:QNA302 4.9 26.2 0.8
CE1 A:TYR129 4.9 15.0 1.0
CA A:ILE108 4.9 11.2 1.0

Reference:

S.J.Hecker, K.R.Reddy, O.Lomovskaya, D.C.Griffith, D.Rubio-Aparicio, K.Nelson, R.Tsivkovski, D.Sun, M.Sabet, Z.Tarazi, J.Parkinson, M.Totrov, S.H.Boyer, T.W.Glinka, O.A.Pemberton, Y.Chen, M.N.Dudley. Discovery of Cyclic Boronic Acid QPX7728, An Ultra-Broad-Spectrum Inhibitor of Serine and Metallo Beta-Lactamases. J.Med.Chem. 2020.
ISSN: ISSN 0022-2623
PubMed: 32150407
DOI: 10.1021/ACS.JMEDCHEM.9B01976
Page generated: Sun Dec 13 13:19:10 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