Chlorine in PDB 8u9b: Crystal Structure of Betaine Aldehyde Dehydrogenase (Betb) From Klebsiella Aerogenes (Apo, P21 Form)

The structure of Crystal Structure of Betaine Aldehyde Dehydrogenase (Betb) From Klebsiella Aerogenes (Apo, P21 Form), PDB code: 8u9b was solved by Seattle Structural Genomics Center For Infectious Disease, Seattlestructural Genomics Center For Infectious Disease (Ssgcid), with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	27.39 / 1.90
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	101.27, 161.235, 158.708, 90, 101.11, 90
R / Rfree (%)	14.7 / 17.5

The structure of Crystal Structure of Betaine Aldehyde Dehydrogenase (Betb) From Klebsiella Aerogenes (Apo, P21 Form) also contains other interesting chemical elements:

Sodium

(Na)

8 atoms

The binding sites of Chlorine atom in the Crystal Structure of Betaine Aldehyde Dehydrogenase (Betb) From Klebsiella Aerogenes (Apo, P21 Form) (pdb code 8u9b). 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 Betaine Aldehyde Dehydrogenase (Betb) From Klebsiella Aerogenes (Apo, P21 Form), PDB code: 8u9b:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8;

Chlorine binding site 1 out of 8 in the Crystal Structure of Betaine Aldehyde Dehydrogenase (Betb) From Klebsiella Aerogenes (Apo, P21 Form)


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 Betaine Aldehyde Dehydrogenase (Betb) From Klebsiella Aerogenes (Apo, P21 Form) within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl503 b:64.9 occ:1.00 NE A:ARG406 2.9 43.9 1.0 NH2 A:ARG406 3.3 43.0 1.0 O A:HOH978 3.4 39.0 1.0 CZ A:ARG406 3.5 37.0 1.0 CD A:ARG406 4.0 41.3 1.0 CB A:ARG406 4.0 26.9 1.0 CG A:ARG407 4.0 18.9 1.0 CG A:ARG406 4.6 36.0 1.0 CD A:ARG407 4.6 21.1 1.0 O A:GLU403 4.6 21.4 1.0 CG A:GLU403 4.7 23.6 1.0 O A:HOH732 4.7 39.1 1.0 O A:HOH1006 4.7 44.1 1.0 NH1 A:ARG406 4.8 34.4 1.0

Chlorine binding site 2 out of 8 in the Crystal Structure of Betaine Aldehyde Dehydrogenase (Betb) From Klebsiella Aerogenes (Apo, P21 Form)


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 Betaine Aldehyde Dehydrogenase (Betb) From Klebsiella Aerogenes (Apo, P21 Form) within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl503 b:69.5 occ:1.00 NE B:ARG406 3.0 46.0 1.0 NH2 B:ARG406 3.2 48.7 1.0 O B:HOH954 3.3 40.3 1.0 CZ B:ARG406 3.5 42.0 1.0 CG B:ARG407 4.0 24.9 1.0 CD B:ARG406 4.2 43.1 1.0 CB B:ARG406 4.2 27.1 1.0 O B:HOH738 4.4 41.8 1.0 O B:HOH724 4.5 49.4 1.0 CD B:ARG407 4.5 26.2 1.0 CG B:GLU403 4.6 25.7 1.0 O B:GLU403 4.7 24.5 1.0 CG B:ARG406 4.8 42.9 1.0 O B:HOH979 4.9 49.2 1.0 NH1 B:ARG406 4.9 35.9 1.0

Chlorine binding site 3 out of 8 in the Crystal Structure of Betaine Aldehyde Dehydrogenase (Betb) From Klebsiella Aerogenes (Apo, P21 Form)


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 Betaine Aldehyde Dehydrogenase (Betb) From Klebsiella Aerogenes (Apo, P21 Form) within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl503 b:56.4 occ:1.00 NE C:ARG406 2.7 40.3 1.0 O C:HOH1000 3.0 36.8 1.0 NH2 C:ARG406 3.2 43.5 1.0 CZ C:ARG406 3.4 41.8 1.0 CD C:ARG406 3.7 38.9 1.0 CB C:ARG406 3.7 27.7 1.0 CG C:ARG407 4.1 24.1 1.0 CG C:ARG406 4.4 43.3 1.0 O C:HOH1023 4.4 44.6 1.0 O C:GLU403 4.6 26.4 1.0 NH1 C:ARG406 4.7 33.7 1.0 CD C:ARG407 4.8 25.4 1.0 N C:ARG407 4.8 23.1 1.0 CG C:GLU403 5.0 28.8 1.0

Chlorine binding site 4 out of 8 in the Crystal Structure of Betaine Aldehyde Dehydrogenase (Betb) From Klebsiella Aerogenes (Apo, P21 Form)


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 Betaine Aldehyde Dehydrogenase (Betb) From Klebsiella Aerogenes (Apo, P21 Form) within 5.0Å range: probe atom residue distance (Å) B Occ D:Cl503 b:70.5 occ:1.00 NE D:ARG406 2.8 39.9 1.0 O D:HOH980 3.3 39.0 1.0 NH2 D:ARG406 3.3 51.4 1.0 CZ D:ARG406 3.5 42.1 1.0 CD D:ARG406 3.8 47.7 1.0 CB D:ARG406 3.9 26.9 1.0 CG D:ARG407 4.0 25.1 1.0 O D:HOH942 4.2 54.2 1.0 CG D:ARG406 4.5 39.5 1.0 O D:HOH1019 4.5 43.1 1.0 O D:GLU403 4.6 26.3 1.0 CD D:ARG407 4.6 25.5 1.0 NH1 D:ARG406 4.8 41.0 1.0 CG D:GLU403 4.8 28.9 1.0 N D:ARG407 4.9 23.8 1.0

Chlorine binding site 5 out of 8 in the Crystal Structure of Betaine Aldehyde Dehydrogenase (Betb) From Klebsiella Aerogenes (Apo, P21 Form)


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 Betaine Aldehyde Dehydrogenase (Betb) From Klebsiella Aerogenes (Apo, P21 Form) within 5.0Å range: probe atom residue distance (Å) B Occ E:Cl503 b:60.8 occ:1.00 NE E:ARG406 2.7 44.6 1.0 O E:HOH974 3.0 34.7 1.0 NH2 E:ARG406 3.1 51.1 1.0 CZ E:ARG406 3.3 45.4 1.0 CD E:ARG406 3.8 41.1 1.0 CB E:ARG406 3.9 22.1 1.0 CG E:ARG407 3.9 24.6 1.0 O E:HOH996 4.5 40.0 1.0 CG E:ARG406 4.5 44.7 1.0 O E:GLU403 4.5 20.9 1.0 CD E:ARG407 4.6 22.2 1.0 NH1 E:ARG406 4.7 33.4 1.0 CG E:GLU403 4.8 24.2 1.0 N E:ARG407 4.8 19.1 1.0 O E:HOH744 4.9 41.6 1.0 O E:HOH697 4.9 44.5 1.0

Chlorine binding site 6 out of 8 in the Crystal Structure of Betaine Aldehyde Dehydrogenase (Betb) From Klebsiella Aerogenes (Apo, P21 Form)


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 Betaine Aldehyde Dehydrogenase (Betb) From Klebsiella Aerogenes (Apo, P21 Form) within 5.0Å range: probe atom residue distance (Å) B Occ F:Cl503 b:62.5 occ:1.00 NE F:ARG406 2.8 44.2 1.0 O F:HOH1035 3.0 34.8 1.0 NH2 F:ARG406 3.3 46.7 1.0 CZ F:ARG406 3.4 43.2 1.0 CB F:ARG406 3.8 26.5 1.0 CD F:ARG406 3.8 41.8 1.0 CG F:ARG407 3.9 22.0 1.0 CG F:ARG406 4.4 40.6 1.0 O F:HOH1067 4.4 47.5 1.0 O F:GLU403 4.5 21.5 1.0 CD F:ARG407 4.6 22.3 1.0 NH1 F:ARG406 4.7 37.3 1.0 N F:ARG407 4.7 22.3 1.0 CG F:GLU403 4.8 25.2 1.0 O F:HOH891 4.9 41.3 1.0 C F:ARG406 5.0 24.6 1.0 CA F:GLU403 5.0 26.8 1.0

Chlorine binding site 7 out of 8 in the Crystal Structure of Betaine Aldehyde Dehydrogenase (Betb) From Klebsiella Aerogenes (Apo, P21 Form)


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 Betaine Aldehyde Dehydrogenase (Betb) From Klebsiella Aerogenes (Apo, P21 Form) within 5.0Å range: probe atom residue distance (Å) B Occ G:Cl503 b:65.1 occ:1.00 NE G:ARG406 2.8 44.0 1.0 O G:HOH954 3.0 46.0 1.0 NH2 G:ARG406 3.2 51.4 1.0 CZ G:ARG406 3.4 47.4 1.0 CB G:ARG406 3.9 30.2 1.0 CD G:ARG406 3.9 42.8 1.0 CG G:ARG407 3.9 27.8 1.0 CG G:ARG406 4.5 43.2 1.0 O G:GLU403 4.5 29.0 1.0 CD G:ARG407 4.6 33.4 1.0 O G:HOH603 4.6 48.2 1.0 O G:HOH983 4.7 46.6 1.0 NH1 G:ARG406 4.7 42.3 1.0 CG G:GLU403 4.8 35.1 1.0 N G:ARG407 4.8 30.0 1.0 O G:HOH855 5.0 46.0 1.0

Chlorine binding site 8 out of 8 in the Crystal Structure of Betaine Aldehyde Dehydrogenase (Betb) From Klebsiella Aerogenes (Apo, P21 Form)


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 Betaine Aldehyde Dehydrogenase (Betb) From Klebsiella Aerogenes (Apo, P21 Form) within 5.0Å range: probe atom residue distance (Å) B Occ H:Cl503 b:67.6 occ:1.00 NE H:ARG406 2.8 48.5 1.0 NH2 H:ARG406 3.0 49.1 1.0 O H:HOH945 3.1 38.9 1.0 CZ H:ARG406 3.3 49.3 1.0 CG H:ARG407 3.9 32.3 1.0 CB H:ARG406 3.9 32.8 1.0 CD H:ARG406 3.9 46.0 1.0 O H:GLU403 4.5 29.3 1.0 CD H:ARG407 4.5 34.1 1.0 CG H:ARG406 4.6 42.2 1.0 NH1 H:ARG406 4.6 39.9 1.0 O H:HOH813 4.7 47.8 1.0 CG H:GLU403 4.7 35.5 1.0 O H:HOH680 4.8 51.5 1.0 N H:ARG407 4.9 25.5 1.0 CA H:GLU403 5.0 31.4 1.0

S.Lovell, L.Liu, K.P.Battaile, A.Cooper. Crystal Structure of Betaine Aldehyde Dehydrogenase (Betb) From Klebsiella Aerogenes (Apo, P21 Form) To Be Published.