Atomistry » Chlorine » PDB 6luq-6m7u » 6m7i
Atomistry »
  Chlorine »
    PDB 6luq-6m7u »
      6m7i »

Chlorine in PDB 6m7i: Crystal Structure of Kpc-2 with Compound 3

Enzymatic activity of Crystal Structure of Kpc-2 with Compound 3

All present enzymatic activity of Crystal Structure of Kpc-2 with Compound 3:
3.5.2.6;

Protein crystallography data

The structure of Crystal Structure of Kpc-2 with Compound 3, PDB code: 6m7i was solved by A.Akhtar, Y.Chen, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 31.65 / 1.70
Space group P 2 21 21
Cell size a, b, c (Å), α, β, γ (°) 56.743, 59.244, 76.277, 90.00, 90.00, 90.00
R / Rfree (%) 17.9 / 21

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structure of Kpc-2 with Compound 3 (pdb code 6m7i). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 8 binding sites of Chlorine where determined in the Crystal Structure of Kpc-2 with Compound 3, PDB code: 6m7i:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8;

Chlorine binding site 1 out of 8 in 6m7i

Go back to Chlorine Binding Sites List in 6m7i
Chlorine binding site 1 out of 8 in the Crystal Structure of Kpc-2 with Compound 3


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Crystal Structure of Kpc-2 with Compound 3 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl301

b:60.1
occ:0.72
 CL07 A:J84301 0.0 60.1 0.7
C06 A:J84301 1.8 41.9 0.7
C05 A:J84301 2.7 40.9 0.7
C01 A:J84301 2.8 41.7 0.7
O A:HOH554 3.9 45.6 1.0
N A:ALA257 4.0 41.6 1.0
C04 A:J84301 4.0 45.6 0.7
C02 A:J84301 4.0 41.6 0.7
CB A:ALA257 4.3 34.0 1.0
C A:ARG256 4.4 40.5 0.5
C A:ARG256 4.4 40.5 0.5
CA A:ALA257 4.4 43.7 1.0
C03 A:J84301 4.5 45.1 0.7
CA A:ARG256 4.6 41.7 0.5
CA A:ARG256 4.6 41.7 0.5
O A:GLY255 4.9 49.4 1.0

Chlorine binding site 2 out of 8 in 6m7i

Go back to Chlorine Binding Sites List in 6m7i
Chlorine binding site 2 out of 8 in the Crystal Structure of Kpc-2 with Compound 3


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Crystal Structure of Kpc-2 with Compound 3 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl301

b:59.6
occ:0.72
 CL08 A:J84301 0.0 59.6 0.7
C04 A:J84301 1.8 45.6 0.7
C05 A:J84301 2.7 40.9 0.7
C03 A:J84301 2.8 45.1 0.7
O A:HOH480 2.8 44.2 1.0
N09 A:J84301 3.0 45.7 0.7
N13 A:J84301 3.1 48.2 0.7
O A:HOH557 3.6 43.4 1.0
CD A:PRO258 3.7 35.2 1.0
C10 A:J84301 3.9 41.3 0.7
C06 A:J84301 4.0 41.9 0.7
C12 A:J84301 4.1 46.0 0.7
CD1 A:TRP251 4.1 33.6 1.0
C02 A:J84301 4.1 41.6 0.7
NE1 A:TRP251 4.1 36.8 1.0
O A:ARG256 4.3 39.8 0.5
O A:ARG256 4.4 39.8 0.5
C11 A:J84301 4.5 43.6 0.7
CG A:PRO258 4.5 33.6 1.0
C01 A:J84301 4.6 41.7 0.7
CA A:ALA257 4.6 43.7 1.0
N19 A:J84301 4.7 33.3 0.7
N A:PRO258 4.8 32.1 1.0

Chlorine binding site 3 out of 8 in 6m7i

Go back to Chlorine Binding Sites List in 6m7i
Chlorine binding site 3 out of 8 in the Crystal Structure of Kpc-2 with Compound 3


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Crystal Structure of Kpc-2 with Compound 3 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl302

b:45.6
occ:0.63
 CL07 A:J84302 0.0 45.6 0.6
C06 A:J84302 1.8 33.3 0.6
C01 A:J84302 2.8 36.0 0.6
C05 A:J84302 2.8 34.3 0.6
CA A:GLY239 3.6 30.9 1.0
CG2 A:THR237 3.8 19.6 1.0
C02 A:J84302 4.1 37.5 0.6
C04 A:J84302 4.1 34.3 0.6
N A:GLY239 4.2 29.5 1.0
CE1 A:HIS274 4.3 29.1 1.0
N19 A:J84303 4.6 35.2 0.8
C03 A:J84302 4.6 34.4 0.6
O A:CYS238 4.6 32.0 1.0
C A:CYS238 4.6 26.9 1.0
ND1 A:HIS274 4.6 26.6 1.0
O A:THR237 4.7 22.9 1.0
C A:GLY239 4.8 32.9 1.0
CB A:THR237 4.8 21.4 1.0
O A:HOH468 4.9 35.5 1.0

Chlorine binding site 4 out of 8 in 6m7i

Go back to Chlorine Binding Sites List in 6m7i
Chlorine binding site 4 out of 8 in the Crystal Structure of Kpc-2 with Compound 3


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Crystal Structure of Kpc-2 with Compound 3 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl302

b:38.0
occ:0.63
 CL08 A:J84302 0.0 38.0 0.6
C04 A:J84302 1.8 34.3 0.6
C03 A:J84302 2.7 34.4 0.6
C05 A:J84302 2.8 34.3 0.6
N09 A:J84302 2.9 28.2 0.6
N13 A:J84302 3.1 35.0 0.6
O A:HOH483 3.2 34.4 1.0
C02 A:J84303 3.3 40.1 0.8
O A:THR237 3.4 22.9 1.0
CG A:ASN170 3.7 21.5 1.0
C10 A:J84302 3.8 31.7 0.6
ND2 A:ASN170 3.8 23.6 1.0
C03 A:J84303 4.0 39.0 0.8
C12 A:J84302 4.0 30.6 0.6
OD1 A:ASN170 4.0 21.1 1.0
C01 A:J84303 4.0 36.9 0.8
N09 A:J84303 4.0 46.4 0.8
C02 A:J84302 4.0 37.5 0.6
C06 A:J84302 4.1 33.3 0.6
CB A:ASN170 4.1 20.4 1.0
O A:CYS238 4.1 32.0 1.0
O A:HOH447 4.2 24.4 1.0
C10 A:J84303 4.2 38.6 0.8
C11 A:J84302 4.4 29.9 0.6
CD2 A:LEU167 4.4 36.0 1.0
N19 A:J84303 4.5 35.2 0.8
CA A:CYS238 4.5 18.3 1.0
C A:THR237 4.6 21.1 1.0
C A:CYS238 4.6 26.9 1.0
C01 A:J84302 4.6 36.0 0.6
N13 A:J84303 4.6 40.1 0.8
N19 A:J84302 4.6 27.5 0.6
C11 A:J84303 4.9 35.2 0.8

Chlorine binding site 5 out of 8 in 6m7i

Go back to Chlorine Binding Sites List in 6m7i
Chlorine binding site 5 out of 8 in the Crystal Structure of Kpc-2 with Compound 3


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 5 of Crystal Structure of Kpc-2 with Compound 3 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl303

b:58.3
occ:0.80
 CL07 A:J84303 0.0 58.3 0.8
C06 A:J84303 1.8 42.2 0.8
C05 A:J84303 2.8 49.2 0.8
C01 A:J84303 2.8 36.9 0.8
CB A:PRO104 4.0 29.3 1.0
C04 A:J84303 4.0 45.3 0.8
C02 A:J84303 4.0 40.1 0.8
C03 A:J84303 4.6 39.0 0.8

Chlorine binding site 6 out of 8 in 6m7i

Go back to Chlorine Binding Sites List in 6m7i
Chlorine binding site 6 out of 8 in the Crystal Structure of Kpc-2 with Compound 3


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 6 of Crystal Structure of Kpc-2 with Compound 3 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl303

b:48.4
occ:0.80
 CL08 A:J84303 0.0 48.4 0.8
C04 A:J84303 1.8 45.3 0.8
C05 A:J84303 2.7 49.2 0.8
C03 A:J84303 2.8 39.0 0.8
N09 A:J84303 3.1 46.4 0.8
N19 A:J84303 3.2 35.2 0.8
C10 A:J84303 3.3 38.6 0.8
CD2 A:TRP105 3.8 30.4 1.0
CE3 A:TRP105 3.9 31.0 1.0
CG A:TRP105 3.9 28.0 1.0
C06 A:J84303 4.0 42.2 0.8
C02 A:J84303 4.1 40.1 0.8
N13 A:J84303 4.1 40.1 0.8
CB A:TRP105 4.2 26.5 1.0
C11 A:J84303 4.3 35.2 0.8
CE2 A:TRP105 4.3 28.5 1.0
CD1 A:TRP105 4.5 24.1 1.0
CZ3 A:TRP105 4.5 30.4 1.0
C01 A:J84303 4.6 36.9 0.8
C12 A:J84303 4.7 29.6 0.8
NE1 A:TRP105 4.8 26.9 1.0
CZ2 A:TRP105 4.9 33.0 1.0
CH2 A:TRP105 5.0 32.0 1.0

Chlorine binding site 7 out of 8 in 6m7i

Go back to Chlorine Binding Sites List in 6m7i
Chlorine binding site 7 out of 8 in the Crystal Structure of Kpc-2 with Compound 3


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 7 of Crystal Structure of Kpc-2 with Compound 3 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl304

b:35.6
occ:0.67
 CL07 A:J84304 0.0 35.6 0.7
C06 A:J84304 1.8 36.5 0.7
C05 A:J84304 2.7 30.4 0.7
C01 A:J84304 2.7 37.3 0.7
CH2 A:TRP105 3.6 32.0 1.0
CD1 A:TYR129 3.6 29.0 1.0
CB A:PRO107 3.7 30.6 1.0
CZ2 A:TRP105 3.8 33.0 1.0
CG A:PRO107 3.8 28.7 1.0
C04 A:J84304 4.0 34.8 0.7
C02 A:J84304 4.0 39.1 0.7
CE1 A:TYR129 4.1 30.2 1.0
O A:HOH487 4.2 38.9 1.0
C03 A:J84304 4.5 36.2 0.7
CZ3 A:TRP105 4.6 30.4 1.0
CG A:TYR129 4.6 19.1 1.0
CE2 A:TRP105 4.9 28.5 1.0
CB A:TYR129 4.9 21.1 1.0

Chlorine binding site 8 out of 8 in 6m7i

Go back to Chlorine Binding Sites List in 6m7i
Chlorine binding site 8 out of 8 in the Crystal Structure of Kpc-2 with Compound 3


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 8 of Crystal Structure of Kpc-2 with Compound 3 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl304

b:34.5
occ:0.67
 CL08 A:J84304 0.0 34.5 0.7
C04 A:J84304 1.8 34.8 0.7
C05 A:J84304 2.7 30.4 0.7
C03 A:J84304 2.8 36.2 0.7
N09 A:J84304 3.1 40.4 0.7
N13 A:J84304 3.6 38.5 0.7
C10 A:J84304 3.6 37.4 0.7
C06 A:J84304 4.0 36.5 0.7
C02 A:J84304 4.1 39.1 0.7
N19 A:J84304 4.1 36.9 0.7
O A:PRO107 4.3 33.7 1.0
CG A:LYS111 4.4 28.3 1.0
C12 A:J84304 4.4 37.4 0.7
C11 A:J84304 4.4 33.6 0.7
CE A:LYS111 4.5 32.2 1.0
C01 A:J84304 4.6 37.3 0.7
NZ A:LYS111 4.6 38.6 1.0
CD1 A:ILE108 4.6 26.9 1.0

Reference:

N.J.Torelli, A.Akhtar, K.Defrees, P.Jaishankar, O.A.Pemberton, X.Zhang, C.Johnson, A.R.Renslo, Y.Chen. Active-Site Druggability of Carbapenemases and Broad-Spectrum Inhibitor Discovery. Acs Infect Dis. V. 5 1013 2019.
ISSN: ESSN 2373-8227
PubMed: 30942078
DOI: 10.1021/ACSINFECDIS.9B00052
Page generated: Sun Jul 28 03:04:54 2024

Last articles

Zn in 9JPJ
Zn in 9JP7
Zn in 9JPK
Zn in 9JPL
Zn in 9GN6
Zn in 9GN7
Zn in 9GKU
Zn in 9GKW
Zn in 9GKX
Zn in 9GL0
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy