Chlorine in PDB 6rpn: Structure of Metallo Beta Lactamase Vim-2 with Cyclic Boronate APC308.

Protein crystallography data

The structure of Structure of Metallo Beta Lactamase Vim-2 with Cyclic Boronate APC308., PDB code: 6rpn was solved by A.Parkova, A.Lucic, J.Brem, M.A.Mcdonough, G.W.Langley, C.J.Schofield, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 31.34 / 1.41
Space group C 1 2 1
Cell size a, b, c (Å), α, β, γ (°) 101.081, 79.155, 67.746, 90.00, 130.03, 90.00
R / Rfree (%) 12.9 / 15.6

Other elements in 6rpn:

The structure of Structure of Metallo Beta Lactamase Vim-2 with Cyclic Boronate APC308. also contains other interesting chemical elements:

Magnesium (Mg) 2 atoms
Zinc (Zn) 6 atoms

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Structure of Metallo Beta Lactamase Vim-2 with Cyclic Boronate APC308. (pdb code 6rpn). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the Structure of Metallo Beta Lactamase Vim-2 with Cyclic Boronate APC308., PDB code: 6rpn:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in 6rpn

Go back to Chlorine Binding Sites List in 6rpn
Chlorine binding site 1 out of 4 in the Structure of Metallo Beta Lactamase Vim-2 with Cyclic Boronate APC308.


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Structure of Metallo Beta Lactamase Vim-2 with Cyclic Boronate APC308. within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl306

b:14.3
occ:1.00
ZN A:ZN303 2.2 11.1 1.0
O A:HOH440 3.1 16.9 1.0
NE2 A:HIS153 3.6 12.0 1.0
CB A:ALA132 4.0 10.1 1.0
CD2 A:HIS153 4.2 9.9 1.0
CE1 A:HIS153 4.4 10.6 1.0
OH A:TYR134 4.5 13.3 1.0

Chlorine binding site 2 out of 4 in 6rpn

Go back to Chlorine Binding Sites List in 6rpn
Chlorine binding site 2 out of 4 in the Structure of Metallo Beta Lactamase Vim-2 with Cyclic Boronate APC308.


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Structure of Metallo Beta Lactamase Vim-2 with Cyclic Boronate APC308. within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl307

b:11.2
occ:1.00
ND2 A:ASN254 3.2 21.3 0.5
ND2 A:ASN254 3.5 14.2 0.5
CA A:HIS251 3.6 9.0 1.0
ND1 A:HIS251 3.7 7.2 1.0
CB A:ASN254 3.8 11.4 0.5
CB A:ASN254 3.9 11.6 0.5
CG A:ASN254 4.0 13.2 0.5
CB A:HIS251 4.0 7.9 1.0
CG A:ASN254 4.1 19.0 0.5
O A:HOH631 4.2 22.7 1.0
CG A:HIS251 4.3 6.7 1.0
N A:HIS251 4.4 8.9 1.0
O A:HIS251 4.4 8.2 1.0
C A:HIS251 4.6 7.0 1.0
O A:LYS250 4.6 9.4 1.0
CE1 A:HIS251 4.8 9.6 1.0
C A:LYS250 4.8 10.3 1.0
O A:HOH562 4.9 11.6 1.0
OD1 A:ASN254 5.0 16.6 0.5

Chlorine binding site 3 out of 4 in 6rpn

Go back to Chlorine Binding Sites List in 6rpn
Chlorine binding site 3 out of 4 in the Structure of Metallo Beta Lactamase Vim-2 with Cyclic Boronate APC308.


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Structure of Metallo Beta Lactamase Vim-2 with Cyclic Boronate APC308. within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl506

b:14.2
occ:1.00
ND2 B:ASN254 3.3 12.0 0.5
CA B:HIS251 3.6 10.1 1.0
CL B:CL507 3.6 19.4 1.0
ND1 B:HIS251 3.7 8.7 1.0
CB B:HIS251 3.8 10.5 1.0
CG B:HIS251 4.2 9.2 1.0
CG B:ASN254 4.3 12.8 0.5
N B:HIS251 4.3 11.0 1.0
CB B:ASN254 4.4 12.4 0.5
ND2 B:ASN254 4.4 25.1 0.5
CB B:ASN254 4.5 9.6 0.5
CG B:ASN254 4.6 21.1 0.5
O B:HIS251 4.6 10.9 1.0
C B:HIS251 4.6 9.4 1.0
O B:LYS250 4.7 11.6 1.0
O B:HOH698 4.7 20.8 1.0
C B:LYS250 4.8 12.0 1.0
CE1 B:HIS251 4.8 11.7 1.0

Chlorine binding site 4 out of 4 in 6rpn

Go back to Chlorine Binding Sites List in 6rpn
Chlorine binding site 4 out of 4 in the Structure of Metallo Beta Lactamase Vim-2 with Cyclic Boronate APC308.


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Structure of Metallo Beta Lactamase Vim-2 with Cyclic Boronate APC308. within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl507

b:19.4
occ:1.00
ND2 B:ASN254 3.2 25.1 0.5
ND1 B:HIS251 3.3 8.7 1.0
O B:HOH602 3.4 22.8 0.5
CE1 B:HIS251 3.5 11.7 1.0
CL B:CL506 3.6 14.2 1.0
CG2 B:VAL255 4.1 13.8 1.0
CG2 B:THR206 4.2 29.3 1.0
CG B:ASN254 4.3 21.1 0.5
CB B:ASN254 4.5 12.4 0.5
CB B:ASN254 4.6 9.6 0.5
CG B:HIS251 4.6 9.2 1.0
O B:HIS251 4.6 10.9 1.0
CB B:THR206 4.7 33.9 1.0
O B:HOH699 4.7 43.6 1.0
NE2 B:HIS251 4.7 11.9 1.0
CA B:THR206 4.9 20.0 1.0

Reference:

A.Parkova, A.Lucic, A.Krajnc, J.Brem, K.Calvopina, G.W.Langley, M.A.Mcdonough, P.Trapencieris, C.J.Schofield. Broad Spectrum Beta-Lactamase Inhibition By A Thioether Substituted Bicyclic Boronate. Acs Infect Dis. 2020.
ISSN: ESSN 2373-8227
PubMed: 31841636
DOI: 10.1021/ACSINFECDIS.9B00330
Page generated: Sat Dec 12 13:37:15 2020

Last articles

Zn in 7VD8
Zn in 7V1R
Zn in 7V1Q
Zn in 7VPF
Zn in 7T85
Zn in 7T5F
Zn in 7NF9
Zn in 7M4M
Zn in 7M4O
Zn in 7M4N
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy