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Zinc in PDB 6zgm: Crystal Structure of the Vim-2 Acquired Metallo-Beta-Lactamase in Complex with the Thiazolecarboxylate Inhibitor ANT2681

Protein crystallography data

The structure of Crystal Structure of the Vim-2 Acquired Metallo-Beta-Lactamase in Complex with the Thiazolecarboxylate Inhibitor ANT2681, PDB code: 6zgm was solved by J.D.Docquier, C.Pozzi, F.Marcoccia, F.De Luca, M.Benvenuti, S.Mangani, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 51.75 / 1.65
Space group I 2 2 2
Cell size a, b, c (Å), α, β, γ (°) 67.960, 78.178, 79.659, 90.00, 90.00, 90.00
R / Rfree (%) 17.8 / 22.5

Other elements in 6zgm:

The structure of Crystal Structure of the Vim-2 Acquired Metallo-Beta-Lactamase in Complex with the Thiazolecarboxylate Inhibitor ANT2681 also contains other interesting chemical elements:

Fluorine (F) 2 atoms

Zinc Binding Sites:

The binding sites of Zinc atom in the Crystal Structure of the Vim-2 Acquired Metallo-Beta-Lactamase in Complex with the Thiazolecarboxylate Inhibitor ANT2681 (pdb code 6zgm). This binding sites where shown within 5.0 Angstroms radius around Zinc atom.
In total 3 binding sites of Zinc where determined in the Crystal Structure of the Vim-2 Acquired Metallo-Beta-Lactamase in Complex with the Thiazolecarboxylate Inhibitor ANT2681, PDB code: 6zgm:
Jump to Zinc binding site number: 1; 2; 3;

Zinc binding site 1 out of 3 in 6zgm

Go back to Zinc Binding Sites List in 6zgm
Zinc binding site 1 out of 3 in the Crystal Structure of the Vim-2 Acquired Metallo-Beta-Lactamase in Complex with the Thiazolecarboxylate Inhibitor ANT2681


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 1 of Crystal Structure of the Vim-2 Acquired Metallo-Beta-Lactamase in Complex with the Thiazolecarboxylate Inhibitor ANT2681 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Zn401

b:7.6
occ:1.00
O A:HOH535 1.9 23.2 1.0
ND1 A:HIS118 1.9 22.3 1.0
NE2 A:HIS196 2.0 17.7 1.0
NE2 A:HIS116 2.1 18.9 1.0
CE1 A:HIS118 2.9 21.9 1.0
CD2 A:HIS196 3.0 16.8 1.0
CG A:HIS118 3.0 20.7 1.0
CE1 A:HIS116 3.0 18.1 1.0
CD2 A:HIS116 3.1 18.1 1.0
CE1 A:HIS196 3.1 19.7 1.0
CB A:HIS118 3.3 20.1 1.0
OD1 A:ASP120 4.0 28.8 1.0
NE2 A:HIS118 4.1 24.9 1.0
CD2 A:HIS118 4.1 23.3 1.0
CG A:HIS196 4.1 16.9 1.0
ZN A:ZN402 4.2 7.5 0.7
ND1 A:HIS116 4.2 18.8 1.0
ND1 A:HIS196 4.2 16.6 1.0
CG A:HIS116 4.2 17.7 1.0
SG A:CYS221 4.2 25.5 1.0
CB A:CYS221 4.3 20.5 1.0
O4 A:QKK406 4.4 22.0 0.7
ND2 A:ASN233 4.7 45.3 1.0
N5 A:QKK406 4.7 23.6 0.7
CA A:HIS118 4.7 21.3 1.0
OD2 A:ASP120 4.8 26.7 1.0
CG A:ASP120 4.8 25.5 1.0
C11 A:QKK406 4.9 26.8 0.7

Zinc binding site 2 out of 3 in 6zgm

Go back to Zinc Binding Sites List in 6zgm
Zinc binding site 2 out of 3 in the Crystal Structure of the Vim-2 Acquired Metallo-Beta-Lactamase in Complex with the Thiazolecarboxylate Inhibitor ANT2681


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 2 of Crystal Structure of the Vim-2 Acquired Metallo-Beta-Lactamase in Complex with the Thiazolecarboxylate Inhibitor ANT2681 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Zn402

b:7.5
occ:0.70
N5 A:QKK406 2.1 23.6 0.7
OD2 A:ASP120 2.1 26.7 1.0
O4 A:QKK406 2.2 22.0 0.7
NE2 A:HIS263 2.2 27.4 1.0
SG A:CYS221 2.3 25.5 1.0
O A:HOH535 2.7 23.2 1.0
C9 A:QKK406 2.8 25.6 0.7
C11 A:QKK406 2.9 26.8 0.7
CE1 A:HIS263 3.1 26.1 1.0
C10 A:QKK406 3.2 29.1 0.7
CD2 A:HIS263 3.2 29.4 1.0
CG A:ASP120 3.3 25.5 1.0
CB A:CYS221 3.5 20.5 1.0
OD1 A:ASP120 3.7 28.8 1.0
NH2 A:ARG121 4.0 27.5 1.0
ZN A:ZN401 4.2 7.6 1.0
O3 A:QKK406 4.2 24.0 0.7
C8 A:QKK406 4.2 30.8 0.7
ND1 A:HIS263 4.3 25.3 1.0
CG A:HIS263 4.3 24.2 1.0
O A:HOH578 4.4 29.9 1.0
NE A:ARG121 4.5 26.0 1.0
CB A:ASP120 4.5 27.5 1.0
NE2 A:HIS196 4.6 17.7 1.0
CE1 A:HIS196 4.6 19.7 1.0
S1 A:QKK406 4.6 31.9 0.7
CA A:CYS221 4.6 18.6 1.0
CZ A:ARG121 4.7 26.9 1.0
CE1 A:HIS116 4.8 18.1 1.0

Zinc binding site 3 out of 3 in 6zgm

Go back to Zinc Binding Sites List in 6zgm
Zinc binding site 3 out of 3 in the Crystal Structure of the Vim-2 Acquired Metallo-Beta-Lactamase in Complex with the Thiazolecarboxylate Inhibitor ANT2681


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 3 of Crystal Structure of the Vim-2 Acquired Metallo-Beta-Lactamase in Complex with the Thiazolecarboxylate Inhibitor ANT2681 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Zn403

b:7.2
occ:1.00
NE2 A:HIS170 2.0 20.8 1.0
OXT A:ACT405 2.2 23.4 1.0
OXT A:ACT404 2.2 22.1 1.0
O A:ACT404 2.7 23.8 1.0
C A:ACT404 2.8 22.9 1.0
CE1 A:HIS170 2.9 23.1 1.0
C A:ACT405 3.0 24.9 1.0
O A:ACT405 3.1 21.3 1.0
CD2 A:HIS170 3.1 20.0 1.0
ND1 A:HIS170 4.1 21.4 1.0
CG A:HIS170 4.2 18.3 1.0
CH3 A:ACT404 4.2 28.9 1.0
CB A:ALA135 4.3 20.0 1.0
CH3 A:ACT405 4.4 22.8 1.0
CA A:ALA135 4.7 20.6 1.0
CG2 A:THR169 4.8 20.8 1.0
O A:HOH508 4.9 35.5 1.0

Reference:

D.T.Davies, S.Leiris, N.Sprynski, J.Castandet, C.Lozano, J.Bousquet, M.Zalacain, S.Vasa, P.K.Dasari, R.Pattipati, N.Vempala, S.Gujjewar, S.Godi, R.Jallala, R.R.Sathyap, N.A.Darshanoju, V.R.Ravu, R.R.Juventhala, N.Pottabathini, S.Sharma, S.Pothukanuri, K.Holden, P.Warn, F.Marcoccia, M.Benvenuti, C.Pozzi, S.Mangani, J.D.Docquier, M.Lemonnier, M.Everett. ANT2681: Sar Studies Leading to the Identification of A Metallo-Beta-Lactamase Inhibitor with Potential For Clinical Use in Combination with Meropenem For the Treatment of Infections Caused By Ndm-Producingenterobacteriaceae. Acs Infect Dis. V. 6 2419 2020.
ISSN: ESSN 2373-8227
PubMed: 32786279
DOI: 10.1021/ACSINFECDIS.0C00207
Page generated: Tue Oct 29 15:40:53 2024

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