Chlorine in PDB 8u9b: Crystal Structure of Betaine Aldehyde Dehydrogenase (Betb) From Klebsiella Aerogenes (Apo, P21 Form)
Protein crystallography data
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
|
Other elements in 8u9b:
The structure of Crystal Structure of Betaine Aldehyde Dehydrogenase (Betb) From Klebsiella Aerogenes (Apo, P21 Form) also contains other interesting chemical elements:
Chlorine Binding Sites:
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 8u9b
Go back to
Chlorine Binding Sites List in 8u9b
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 8u9b
Go back to
Chlorine Binding Sites List in 8u9b
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 8u9b
Go back to
Chlorine Binding Sites List in 8u9b
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 8u9b
Go back to
Chlorine Binding Sites List in 8u9b
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 8u9b
Go back to
Chlorine Binding Sites List in 8u9b
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 8u9b
Go back to
Chlorine Binding Sites List in 8u9b
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 8u9b
Go back to
Chlorine Binding Sites List in 8u9b
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 8u9b
Go back to
Chlorine Binding Sites List in 8u9b
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
|
|
Reference:
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.
Page generated: Tue Jul 30 13:07:09 2024
|