Chlorine in PDB 9auv: Crystal Structure of A. Baumannii Guab Dcbs with Inhibitor GNE9123

Enzymatic activity of Crystal Structure of A. Baumannii Guab Dcbs with Inhibitor GNE9123

All present enzymatic activity of Crystal Structure of A. Baumannii Guab Dcbs with Inhibitor GNE9123:
1.1.1.205;

Protein crystallography data

The structure of Crystal Structure of A. Baumannii Guab Dcbs with Inhibitor GNE9123, PDB code: 9auv was solved by S.F.Harris, P.Wu, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 46.54 / 1.83
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 100.731, 127.277, 126.702, 90, 104.78, 90
R / Rfree (%) 13.5 / 18.7

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structure of A. Baumannii Guab Dcbs with Inhibitor GNE9123 (pdb code 9auv). 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 A. Baumannii Guab Dcbs with Inhibitor GNE9123, PDB code: 9auv:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8;

Chlorine binding site 1 out of 8 in 9auv

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Chlorine binding site 1 out of 8 in the Crystal Structure of A. Baumannii Guab Dcbs with Inhibitor GNE9123


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 A. Baumannii Guab Dcbs with Inhibitor GNE9123 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl802

b:26.3
occ:1.00
 CL13 A:VOA802 0.0 26.3 1.0
C10 A:VOA802 1.7 26.1 1.0
N11 A:VOA802 2.7 27.9 1.0
C9 A:VOA802 2.7 25.5 1.0
O B:HOH908 3.3 53.4 1.0
C B:GLY444 3.5 19.9 1.0
O B:GLY444 3.7 19.9 1.0
CA B:GLY444 3.7 18.9 1.0
O A:HOH1029 3.8 55.8 1.0
CD2 A:HIS250 3.8 22.3 1.0
C12 A:VOA802 3.9 26.0 1.0
N B:TYR445 3.9 19.1 1.0
CD B:PRO25 4.0 23.4 1.0
C8 A:VOA802 4.0 25.5 1.0
CG B:PRO25 4.1 22.7 1.0
O B:HOH1158 4.2 44.9 1.0
CB A:HIS250 4.2 19.4 1.0
CG A:HIS250 4.4 21.1 1.0
C7 A:VOA802 4.5 25.3 1.0
CA B:TYR445 4.6 18.8 1.0
O B:SER441 4.8 21.4 0.6
O B:SER441 4.8 19.4 0.4
N B:GLY444 5.0 19.4 1.0
NE2 A:HIS250 5.0 23.1 1.0

Chlorine binding site 2 out of 8 in 9auv

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Chlorine binding site 2 out of 8 in the Crystal Structure of A. Baumannii Guab Dcbs with Inhibitor GNE9123


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 A. Baumannii Guab Dcbs with Inhibitor GNE9123 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl802

b:26.8
occ:1.00
 CL13 B:VOA802 0.0 26.8 1.0
C10 B:VOA802 1.7 23.9 1.0
N11 B:VOA802 2.7 24.3 1.0
C9 B:VOA802 2.7 21.5 1.0
O C:HOH1007 2.9 52.6 1.0
C C:GLY444 3.5 19.7 1.0
O C:GLY444 3.6 20.5 1.0
CA C:GLY444 3.7 19.3 1.0
O B:HOH1059 3.7 47.7 1.0
CD C:PRO25 3.9 23.9 1.0
C12 B:VOA802 3.9 23.6 1.0
CD2 B:HIS250 4.0 18.8 1.0
N C:TYR445 4.0 18.5 1.0
C8 B:VOA802 4.0 22.6 1.0
CG C:PRO25 4.0 23.4 1.0
O C:HOH1147 4.3 50.3 1.0
CB B:HIS250 4.3 20.5 1.0
CG B:HIS250 4.5 19.0 1.0
C7 B:VOA802 4.5 22.6 1.0
CA C:TYR445 4.6 18.8 1.0
O C:SER441 4.7 19.7 0.5
O C:SER441 4.8 20.1 0.5
N C:GLY444 5.0 19.5 1.0

Chlorine binding site 3 out of 8 in 9auv

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Chlorine binding site 3 out of 8 in the Crystal Structure of A. Baumannii Guab Dcbs with Inhibitor GNE9123


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 A. Baumannii Guab Dcbs with Inhibitor GNE9123 within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl802

b:29.5
occ:1.00
 CL13 C:VOA802 0.0 29.5 1.0
C10 C:VOA802 1.7 28.2 1.0
N11 C:VOA802 2.7 28.7 1.0
C9 C:VOA802 2.7 26.6 1.0
C D:GLY444 3.5 23.3 1.0
O C:HOH1043 3.5 50.7 1.0
O D:GLY444 3.6 24.8 1.0
CA D:GLY444 3.7 22.5 1.0
C12 C:VOA802 3.9 28.3 1.0
N D:TYR445 3.9 21.1 1.0
CD2 C:HIS250 4.0 22.6 1.0
C8 C:VOA802 4.0 27.0 1.0
CD D:PRO25 4.1 27.9 1.0
O D:HOH1143 4.2 53.0 1.0
CG D:PRO25 4.2 27.4 1.0
CB C:HIS250 4.2 21.6 1.0
CG C:HIS250 4.4 23.2 1.0
C7 C:VOA802 4.5 27.0 1.0
CA D:TYR445 4.5 21.8 1.0
O D:SER441 4.8 23.2 0.6
O D:SER441 4.8 21.5 0.4
N D:GLY444 5.0 24.1 1.0
CD1 D:TYR445 5.0 21.1 1.0

Chlorine binding site 4 out of 8 in 9auv

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Chlorine binding site 4 out of 8 in the Crystal Structure of A. Baumannii Guab Dcbs with Inhibitor GNE9123


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 A. Baumannii Guab Dcbs with Inhibitor GNE9123 within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Cl802

b:29.1
occ:1.00
 CL13 D:VOA802 0.0 29.1 1.0
C10 D:VOA802 1.7 27.7 1.0
N11 D:VOA802 2.7 27.6 1.0
C9 D:VOA802 2.7 26.2 1.0
C A:GLY444 3.5 20.4 1.0
O A:GLY444 3.7 20.9 1.0
CA A:GLY444 3.7 20.6 1.0
O D:HOH1070 3.9 50.6 1.0
C12 D:VOA802 3.9 28.0 1.0
CD A:PRO25 3.9 23.4 1.0
CD2 D:HIS250 3.9 20.1 1.0
N A:TYR445 3.9 18.9 1.0
C8 D:VOA802 4.0 26.3 1.0
CG A:PRO25 4.0 24.4 1.0
CB D:HIS250 4.3 19.1 1.0
O A:HOH1174 4.3 53.6 1.0
CG D:HIS250 4.4 20.5 1.0
C7 D:VOA802 4.5 26.2 1.0
CA A:TYR445 4.6 18.1 1.0
O A:SER441 4.8 21.6 0.6
O A:SER441 4.8 20.7 0.4
N A:GLY444 4.9 20.3 1.0
OG A:SER21 5.0 28.9 1.0

Chlorine binding site 5 out of 8 in 9auv

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Chlorine binding site 5 out of 8 in the Crystal Structure of A. Baumannii Guab Dcbs with Inhibitor GNE9123


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 A. Baumannii Guab Dcbs with Inhibitor GNE9123 within 5.0Å range:
probe atom residue distance (Å) B Occ
E:Cl802

b:28.9
occ:1.00
 CL13 E:VOA802 0.0 28.9 1.0
C10 E:VOA802 1.7 28.1 1.0
N11 E:VOA802 2.7 27.7 1.0
C9 E:VOA802 2.7 25.5 1.0
C F:GLY444 3.5 21.5 1.0
O E:HOH1063 3.5 50.1 1.0
O F:GLY444 3.7 20.8 1.0
CA F:GLY444 3.8 19.7 1.0
N F:TYR445 3.8 20.2 1.0
CD F:PRO25 3.9 23.6 1.0
C12 E:VOA802 3.9 27.5 1.0
CD2 E:HIS250 4.0 19.5 1.0
C8 E:VOA802 4.0 25.4 1.0
CB E:HIS250 4.1 21.0 1.0
CG F:PRO25 4.2 23.4 1.0
CG E:HIS250 4.4 20.4 1.0
CA F:TYR445 4.4 19.5 1.0
O F:VAL23 4.4 26.3 1.0
C7 E:VOA802 4.5 25.5 1.0
O F:SER441 4.8 21.6 0.6
CD1 F:TYR445 4.8 22.6 1.0
O F:SER441 4.9 22.3 0.4
CG F:TYR445 4.9 21.1 1.0
N F:GLY444 5.0 20.2 1.0

Chlorine binding site 6 out of 8 in 9auv

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Chlorine binding site 6 out of 8 in the Crystal Structure of A. Baumannii Guab Dcbs with Inhibitor GNE9123


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 A. Baumannii Guab Dcbs with Inhibitor GNE9123 within 5.0Å range:
probe atom residue distance (Å) B Occ
F:Cl802

b:28.0
occ:1.00
 CL13 F:VOA802 0.0 28.0 1.0
C10 F:VOA802 1.7 25.8 1.0
N11 F:VOA802 2.7 25.8 1.0
C9 F:VOA802 2.7 23.4 1.0
C G:GLY444 3.5 20.1 1.0
O G:GLY444 3.6 19.8 1.0
O F:HOH1032 3.6 54.1 1.0
CA G:GLY444 3.7 19.6 1.0
N G:TYR445 3.8 18.8 1.0
CD G:PRO25 3.8 25.3 1.0
C12 F:VOA802 3.9 24.7 1.0
C8 F:VOA802 4.0 24.3 1.0
CD2 F:HIS250 4.0 22.9 1.0
CB F:HIS250 4.1 20.8 1.0
CG G:PRO25 4.2 25.6 1.0
CG F:HIS250 4.4 22.4 1.0
CA G:TYR445 4.4 20.1 1.0
C7 F:VOA802 4.5 24.2 1.0
O G:VAL23 4.5 25.2 1.0
O G:SER441 4.8 20.9 0.6
CD1 G:TYR445 4.8 23.7 1.0
O G:SER441 4.8 21.3 0.4
CG G:TYR445 4.9 21.8 1.0
N G:GLY444 5.0 19.8 1.0

Chlorine binding site 7 out of 8 in 9auv

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Chlorine binding site 7 out of 8 in the Crystal Structure of A. Baumannii Guab Dcbs with Inhibitor GNE9123


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 A. Baumannii Guab Dcbs with Inhibitor GNE9123 within 5.0Å range:
probe atom residue distance (Å) B Occ
G:Cl802

b:28.0
occ:1.00
 CL13 G:VOA802 0.0 28.0 1.0
C10 G:VOA802 1.7 26.9 1.0
N11 G:VOA802 2.7 25.6 1.0
C9 G:VOA802 2.7 25.2 1.0
C H:GLY444 3.5 20.3 1.0
O H:GLY444 3.6 21.1 1.0
CA H:GLY444 3.7 19.5 1.0
N H:TYR445 3.8 18.8 1.0
CD2 G:HIS250 3.9 20.8 1.0
C12 G:VOA802 3.9 25.0 1.0
CD H:PRO25 3.9 23.5 1.0
C8 G:VOA802 4.0 23.8 1.0
CB G:HIS250 4.2 20.4 1.0
CG H:PRO25 4.3 23.2 1.0
CG G:HIS250 4.4 20.6 1.0
CA H:TYR445 4.4 18.7 1.0
O H:VAL23 4.4 23.4 1.0
C7 G:VOA802 4.5 24.2 1.0
O H:SER441 4.8 23.4 0.6
CD1 H:TYR445 4.9 21.7 1.0
O H:SER441 4.9 22.5 0.4
CG H:TYR445 4.9 20.4 1.0
OG H:SER21 5.0 18.5 1.0
N H:GLY444 5.0 19.7 1.0

Chlorine binding site 8 out of 8 in 9auv

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Chlorine binding site 8 out of 8 in the Crystal Structure of A. Baumannii Guab Dcbs with Inhibitor GNE9123


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 A. Baumannii Guab Dcbs with Inhibitor GNE9123 within 5.0Å range:
probe atom residue distance (Å) B Occ
H:Cl802

b:27.7
occ:1.00
 CL13 H:VOA802 0.0 27.7 1.0
C10 H:VOA802 1.7 26.7 1.0
N11 H:VOA802 2.6 26.2 1.0
C9 H:VOA802 2.7 25.6 1.0
O E:HOH1083 3.5 39.8 1.0
C E:GLY444 3.5 20.0 1.0
O E:GLY444 3.6 20.3 1.0
CA E:GLY444 3.7 19.2 1.0
N E:TYR445 3.8 19.5 1.0
CD E:PRO25 3.8 23.2 1.0
C12 H:VOA802 3.9 25.4 1.0
C8 H:VOA802 4.0 25.6 1.0
CD2 H:HIS250 4.0 20.0 1.0
CB H:HIS250 4.2 19.6 1.0
CG E:PRO25 4.2 22.8 1.0
CG H:HIS250 4.4 20.2 1.0
CA E:TYR445 4.4 19.4 1.0
O E:VAL23 4.4 24.3 1.0
C7 H:VOA802 4.5 23.2 1.0
O E:SER441 4.8 18.9 0.7
CD1 E:TYR445 4.8 21.9 1.0
O E:SER441 4.8 20.9 0.3
CG E:TYR445 4.9 20.3 1.0
N E:GLY444 5.0 19.9 1.0

Reference:

E.M.Kofoed, I.Aliagas, T.Crawford, J.Mao, S.F.Harris, M.Xu, S.Wang, P.Wu, F.Ma, K.Clark, J.Sims, Y.Xu, Y.Peng, E.Skippington, Y.Yang, J.Reeder, S.Ubhayakar, M.Baumgardner, Z.Yan, J.Chen, S.Park, H.Zhang, C.-W.Yen, M.Lorenzo, N.Skelton, X.Liang, L.Chen, B.Hoag, C.S.Li, Z.Liu, J.Wai, X.Liu, J.Liang, M.W.Tan. Discovery of Guab Inhibitors with Efficacy Against Acinetobacter Baumannii Infection. Mbio V. 15 89724 2024.
ISSN: ESSN 2150-7511
PubMed: 39207111
DOI: 10.1128/MBIO.00897-24
Page generated: Sat Feb 8 17:26:03 2025

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