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Chlorine in PDB 3inj: Human Mitochondrial Aldehyde Dehydrogenase Complexed with Agonist Alda-1

Enzymatic activity of Human Mitochondrial Aldehyde Dehydrogenase Complexed with Agonist Alda-1

All present enzymatic activity of Human Mitochondrial Aldehyde Dehydrogenase Complexed with Agonist Alda-1:
1.2.1.3;

Protein crystallography data

The structure of Human Mitochondrial Aldehyde Dehydrogenase Complexed with Agonist Alda-1, PDB code: 3inj was solved by S.Perez-Miller, T.D.Hurley, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 46.36 / 1.69
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 101.916, 176.839, 102.464, 90.00, 94.52, 90.00
R / Rfree (%) 17.9 / 20

Other elements in 3inj:

The structure of Human Mitochondrial Aldehyde Dehydrogenase Complexed with Agonist Alda-1 also contains other interesting chemical elements:

Sodium (Na) 8 atoms

Chlorine Binding Sites:

Pages:

>>> Page 1 <<< Page 2, Binding sites: 11 - 16;

Binding sites:

The binding sites of Chlorine atom in the Human Mitochondrial Aldehyde Dehydrogenase Complexed with Agonist Alda-1 (pdb code 3inj). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 16 binding sites of Chlorine where determined in the Human Mitochondrial Aldehyde Dehydrogenase Complexed with Agonist Alda-1, PDB code: 3inj:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Chlorine binding site 1 out of 16 in 3inj

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Chlorine binding site 1 out of 16 in the Human Mitochondrial Aldehyde Dehydrogenase Complexed with Agonist Alda-1


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Human Mitochondrial Aldehyde Dehydrogenase Complexed with Agonist Alda-1 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl1001

b:34.8
occ:1.00
 CL10 A:BXB1001 0.0 34.8 1.0
C2 A:BXB1001 1.8 20.0 1.0
C3 A:BXB1001 2.8 20.9 1.0
C1 A:BXB1001 2.8 20.7 1.0
C7 A:BXB1001 3.1 19.5 1.0
O9 A:BXB1001 3.4 20.2 1.0
CZ A:PHE292 3.4 17.6 1.0
CE1 A:PHE292 3.5 17.4 1.0
O A:HOH1278 3.7 18.0 1.0
O A:HOH3100 3.7 27.6 1.0
N8 A:BXB1001 3.9 18.6 1.0
O A:HOH1819 3.9 18.5 1.0
C4 A:BXB1001 4.1 21.5 1.0
C6 A:BXB1001 4.2 20.2 1.0
O A:TYR456 4.3 13.2 1.0
CE2 A:PHE292 4.4 17.1 1.0
O A:ASP457 4.5 15.5 1.0
CD1 A:PHE292 4.6 16.2 1.0
C5 A:BXB1001 4.6 20.0 1.0
O A:HOH2029 4.9 22.2 1.0
C12 A:BXB1001 4.9 18.6 1.0
CG2 A:VAL458 5.0 15.2 1.0

Chlorine binding site 2 out of 16 in 3inj

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Chlorine binding site 2 out of 16 in the Human Mitochondrial Aldehyde Dehydrogenase Complexed with Agonist Alda-1


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Human Mitochondrial Aldehyde Dehydrogenase Complexed with Agonist Alda-1 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl1001

b:26.3
occ:1.00
 CL11 A:BXB1001 0.0 26.3 1.0
C6 A:BXB1001 1.8 20.2 1.0
C5 A:BXB1001 2.8 20.0 1.0
C1 A:BXB1001 2.8 20.7 1.0
C7 A:BXB1001 3.1 19.5 1.0
SD A:MET124 3.1 22.7 1.0
CE A:MET124 3.4 18.0 1.0
N8 A:BXB1001 3.4 18.6 1.0
O9 A:BXB1001 3.7 20.2 1.0
C18 A:BXB1001 3.9 18.4 1.0
O A:PHE459 4.0 17.4 1.0
CG A:MET124 4.1 16.5 1.0
N A:PHE459 4.1 15.4 1.0
O A:HOH4008 4.1 29.8 1.0
C4 A:BXB1001 4.1 21.5 1.0
C2 A:BXB1001 4.2 20.0 1.0
CB A:PHE459 4.2 16.2 1.0
O A:ASP457 4.2 15.5 1.0
C12 A:BXB1001 4.3 18.6 1.0
O A:HOH2029 4.5 22.2 1.0
CA A:PHE459 4.5 16.2 1.0
C13 A:BXB1001 4.5 18.3 1.0
C A:PHE459 4.6 16.7 1.0
C3 A:BXB1001 4.7 20.9 1.0
CD1 A:PHE459 4.7 16.5 1.0
CG1 A:VAL120 4.8 17.1 1.0
C17 A:BXB1001 4.9 17.1 1.0
CG A:PHE459 4.9 16.4 1.0

Chlorine binding site 3 out of 16 in 3inj

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Chlorine binding site 3 out of 16 in the Human Mitochondrial Aldehyde Dehydrogenase Complexed with Agonist Alda-1


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Human Mitochondrial Aldehyde Dehydrogenase Complexed with Agonist Alda-1 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl1001

b:27.9
occ:1.00
 CL10 B:BXB1001 0.0 27.9 1.0
C2 B:BXB1001 1.8 20.9 1.0
C3 B:BXB1001 2.8 20.8 1.0
C1 B:BXB1001 2.8 21.4 1.0
O B:HOH3034 2.9 27.5 1.0
C7 B:BXB1001 3.3 21.7 1.0
O9 B:BXB1001 3.6 21.7 1.0
CZ B:PHE292 3.6 19.0 1.0
CE1 B:PHE292 3.7 18.4 1.0
O B:HOH2885 3.9 21.7 1.0
O B:HOH1300 3.9 19.3 1.0
N8 B:BXB1001 4.0 19.1 1.0
C4 B:BXB1001 4.1 19.5 1.0
C6 B:BXB1001 4.2 21.0 1.0
O B:HOH2713 4.3 25.8 1.0
O B:TYR456 4.4 16.4 1.0
O B:HOH2694 4.6 26.8 1.0
CE2 B:PHE292 4.6 19.6 1.0
CD1 B:PHE292 4.6 18.8 1.0
C5 B:BXB1001 4.6 20.5 1.0
O B:ASP457 4.7 16.8 1.0
C12 B:BXB1001 4.9 19.3 1.0
CG2 B:VAL458 5.0 15.8 1.0

Chlorine binding site 4 out of 16 in 3inj

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Chlorine binding site 4 out of 16 in the Human Mitochondrial Aldehyde Dehydrogenase Complexed with Agonist Alda-1


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Human Mitochondrial Aldehyde Dehydrogenase Complexed with Agonist Alda-1 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl1001

b:26.0
occ:1.00
 CL11 B:BXB1001 0.0 26.0 1.0
C6 B:BXB1001 1.8 21.0 1.0
C5 B:BXB1001 2.8 20.5 1.0
C1 B:BXB1001 2.8 21.4 1.0
CE B:MET124 3.0 17.7 1.0
C7 B:BXB1001 3.0 21.7 1.0
SD B:MET124 3.3 15.8 1.0
N8 B:BXB1001 3.3 19.1 1.0
O9 B:BXB1001 3.6 21.7 1.0
O B:PHE459 3.8 17.2 1.0
C18 B:BXB1001 4.0 19.3 1.0
C4 B:BXB1001 4.1 19.5 1.0
CG B:MET124 4.1 16.3 1.0
N B:PHE459 4.1 16.2 1.0
C2 B:BXB1001 4.2 20.9 1.0
O B:ASP457 4.3 16.8 1.0
O B:HOH2694 4.3 26.8 1.0
CB B:PHE459 4.4 17.1 1.0
O B:HOH4007 4.4 29.8 1.0
C12 B:BXB1001 4.4 19.3 1.0
C B:PHE459 4.6 17.0 1.0
CA B:PHE459 4.6 16.2 1.0
C3 B:BXB1001 4.6 20.8 1.0
C13 B:BXB1001 4.6 19.7 1.0
CD1 B:PHE459 4.9 16.9 1.0
C17 B:BXB1001 4.9 18.9 1.0
CG1 B:VAL120 4.9 18.4 1.0

Chlorine binding site 5 out of 16 in 3inj

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Chlorine binding site 5 out of 16 in the Human Mitochondrial Aldehyde Dehydrogenase Complexed with Agonist Alda-1


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 5 of Human Mitochondrial Aldehyde Dehydrogenase Complexed with Agonist Alda-1 within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl1001

b:33.7
occ:1.00
 CL10 C:BXB1001 0.0 33.7 1.0
C2 C:BXB1001 1.8 21.5 1.0
C3 C:BXB1001 2.8 21.1 1.0
C1 C:BXB1001 2.8 21.6 1.0
C7 C:BXB1001 3.1 22.1 1.0
O9 C:BXB1001 3.5 21.5 1.0
CZ C:PHE292 3.6 20.2 1.0
CE1 C:PHE292 3.6 19.1 1.0
N8 C:BXB1001 3.8 20.1 1.0
C4 C:BXB1001 4.1 21.3 1.0
O C:HOH1976 4.1 18.9 1.0
C6 C:BXB1001 4.2 21.4 1.0
O D:HOH2806 4.2 19.6 1.0
O C:HOH3096 4.2 27.7 1.0
O C:ASP457 4.3 18.1 1.0
O C:TYR456 4.4 16.5 1.0
O C:HOH2892 4.4 24.1 1.0
CE2 C:PHE292 4.6 21.0 1.0
C5 C:BXB1001 4.6 21.5 1.0
CD1 C:PHE292 4.6 18.8 1.0
C12 C:BXB1001 4.8 20.0 1.0
C C:ASP457 5.0 16.7 1.0

Chlorine binding site 6 out of 16 in 3inj

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Chlorine binding site 6 out of 16 in the Human Mitochondrial Aldehyde Dehydrogenase Complexed with Agonist Alda-1


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 6 of Human Mitochondrial Aldehyde Dehydrogenase Complexed with Agonist Alda-1 within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl1001

b:28.2
occ:1.00
 CL11 C:BXB1001 0.0 28.2 1.0
C6 C:BXB1001 1.8 21.4 1.0
C5 C:BXB1001 2.8 21.5 1.0
C1 C:BXB1001 2.8 21.6 1.0
C7 C:BXB1001 3.1 22.1 1.0
SD C:MET124 3.2 20.7 1.0
CE C:MET124 3.4 19.3 1.0
N8 C:BXB1001 3.5 20.1 1.0
O C:HOH2916 3.7 22.4 1.0
O9 C:BXB1001 3.7 21.5 1.0
O C:PHE459 3.9 18.2 1.0
CG C:MET124 3.9 17.1 1.0
C18 C:BXB1001 4.1 19.8 1.0
C4 C:BXB1001 4.1 21.3 1.0
N C:PHE459 4.1 17.6 1.0
CB C:PHE459 4.2 17.9 1.0
C2 C:BXB1001 4.2 21.5 1.0
O C:ASP457 4.4 18.1 1.0
C12 C:BXB1001 4.5 20.0 1.0
CA C:PHE459 4.5 17.3 1.0
C C:PHE459 4.6 17.5 1.0
C3 C:BXB1001 4.6 21.1 1.0
C13 C:BXB1001 4.7 19.1 1.0
CD1 C:PHE459 4.8 18.5 1.0
O C:HOH3096 4.8 27.7 1.0
O C:HOH2580 4.9 29.4 1.0
CG1 C:VAL120 4.9 19.3 1.0
CG C:PHE459 5.0 18.6 1.0

Chlorine binding site 7 out of 16 in 3inj

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Chlorine binding site 7 out of 16 in the Human Mitochondrial Aldehyde Dehydrogenase Complexed with Agonist Alda-1


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 7 of Human Mitochondrial Aldehyde Dehydrogenase Complexed with Agonist Alda-1 within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Cl1001

b:35.0
occ:1.00
 CL10 D:BXB1001 0.0 35.0 1.0
C2 D:BXB1001 1.8 23.4 1.0
C3 D:BXB1001 2.8 22.4 1.0
C1 D:BXB1001 2.8 21.7 1.0
O D:HOH3229 3.0 28.1 1.0
C7 D:BXB1001 3.1 21.2 1.0
O9 D:BXB1001 3.3 20.1 1.0
CZ D:PHE292 3.5 19.9 1.0
CE1 D:PHE292 3.6 19.6 1.0
N8 D:BXB1001 3.8 20.0 1.0
O D:HOH549 3.9 19.6 1.0
O D:HOH2269 4.1 19.6 1.0
C4 D:BXB1001 4.1 20.8 1.0
O D:HOH3759 4.1 23.6 1.0
C6 D:BXB1001 4.2 21.4 1.0
O D:HOH3685 4.3 33.8 1.0
O D:ASP457 4.4 17.2 1.0
O D:HOH2700 4.4 23.5 1.0
CE2 D:PHE292 4.5 19.7 1.0
O D:TYR456 4.5 14.4 1.0
C5 D:BXB1001 4.7 20.6 1.0
CD1 D:PHE292 4.7 19.4 1.0
C12 D:BXB1001 4.8 19.2 1.0

Chlorine binding site 8 out of 16 in 3inj

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Chlorine binding site 8 out of 16 in the Human Mitochondrial Aldehyde Dehydrogenase Complexed with Agonist Alda-1


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 8 of Human Mitochondrial Aldehyde Dehydrogenase Complexed with Agonist Alda-1 within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Cl1001

b:24.2
occ:1.00
 CL11 D:BXB1001 0.0 24.2 1.0
C6 D:BXB1001 1.8 21.4 1.0
C5 D:BXB1001 2.8 20.6 1.0
C1 D:BXB1001 2.8 21.7 1.0
C7 D:BXB1001 3.2 21.2 1.0
SD D:MET124 3.3 16.2 1.0
N8 D:BXB1001 3.5 20.0 1.0
CE D:MET124 3.6 15.2 1.0
O D:PHE459 3.9 17.2 1.0
O9 D:BXB1001 3.9 20.1 1.0
CB D:PHE459 4.0 15.9 1.0
N D:PHE459 4.1 15.5 1.0
CG D:MET124 4.1 14.8 1.0
C4 D:BXB1001 4.1 20.8 1.0
O D:HOH2512 4.2 22.3 1.0
O D:HOH2700 4.2 23.5 1.0
C18 D:BXB1001 4.2 17.0 1.0
C2 D:BXB1001 4.2 23.4 1.0
O D:ASP457 4.4 17.2 1.0
CA D:PHE459 4.4 15.3 1.0
CD1 D:PHE459 4.5 16.4 1.0
C12 D:BXB1001 4.5 19.2 1.0
C D:PHE459 4.5 16.8 1.0
C3 D:BXB1001 4.6 22.4 1.0
O D:HOH3223 4.8 31.2 1.0
C13 D:BXB1001 4.8 17.8 1.0
CG D:PHE459 4.8 16.0 1.0
O D:HOH2016 4.9 19.8 1.0

Chlorine binding site 9 out of 16 in 3inj

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Chlorine binding site 9 out of 16 in the Human Mitochondrial Aldehyde Dehydrogenase Complexed with Agonist Alda-1


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 9 of Human Mitochondrial Aldehyde Dehydrogenase Complexed with Agonist Alda-1 within 5.0Å range:
probe atom residue distance (Å) B Occ
E:Cl1001

b:32.2
occ:1.00
 CL10 E:BXB1001 0.0 32.2 1.0
C2 E:BXB1001 1.8 22.5 1.0
C3 E:BXB1001 2.8 20.9 1.0
C1 E:BXB1001 2.8 23.3 1.0
C7 E:BXB1001 3.2 22.6 1.0
O9 E:BXB1001 3.5 23.1 1.0
O E:HOH3243 3.6 36.6 1.0
CE1 E:PHE292 3.7 18.9 1.0
CZ E:PHE292 3.8 19.9 1.0
O E:HOH1997 3.8 19.4 1.0
N8 E:BXB1001 3.9 20.7 1.0
C4 E:BXB1001 4.1 22.3 1.0
C6 E:BXB1001 4.2 23.7 1.0
O E:HOH2721 4.3 26.7 1.0
O E:TYR456 4.4 15.6 1.0
O E:ASP457 4.5 17.7 1.0
O E:HOH3368 4.6 25.0 1.0
CD1 E:PHE292 4.6 17.4 1.0
C5 E:BXB1001 4.7 21.7 1.0
CE2 E:PHE292 4.8 18.8 1.0
C12 E:BXB1001 4.9 19.1 1.0

Chlorine binding site 10 out of 16 in 3inj

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Chlorine binding site 10 out of 16 in the Human Mitochondrial Aldehyde Dehydrogenase Complexed with Agonist Alda-1


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 10 of Human Mitochondrial Aldehyde Dehydrogenase Complexed with Agonist Alda-1 within 5.0Å range:
probe atom residue distance (Å) B Occ
E:Cl1001

b:27.0
occ:1.00
 CL11 E:BXB1001 0.0 27.0 1.0
C6 E:BXB1001 1.8 23.7 1.0
C5 E:BXB1001 2.8 21.7 1.0
C1 E:BXB1001 2.8 23.3 1.0
C7 E:BXB1001 3.1 22.6 1.0
CE E:MET124 3.1 18.3 1.0
SD E:MET124 3.3 17.8 1.0
N8 E:BXB1001 3.4 20.7 1.0
O9 E:BXB1001 3.7 23.1 1.0
O E:PHE459 3.9 19.2 1.0
CG E:MET124 4.0 18.9 1.0
C18 E:BXB1001 4.0 20.2 1.0
CB E:PHE459 4.0 18.8 1.0
C4 E:BXB1001 4.1 22.3 1.0
N E:PHE459 4.1 16.9 1.0
C2 E:BXB1001 4.2 22.5 1.0
C12 E:BXB1001 4.3 19.1 1.0
O E:ASP457 4.4 17.7 1.0
CA E:PHE459 4.4 18.5 1.0
C E:PHE459 4.5 19.1 1.0
C13 E:BXB1001 4.6 19.9 1.0
C3 E:BXB1001 4.6 20.9 1.0
CD1 E:PHE459 4.7 19.6 1.0
O E:HOH2721 4.7 26.7 1.0
CG E:PHE459 4.8 18.3 1.0
C17 E:BXB1001 4.9 18.9 1.0
CG1 E:VAL120 4.9 19.7 1.0

Reference:

S.Perez-Miller, H.Younus, R.Vanam, C.H.Chen, D.Mochly-Rosen, T.D.Hurley. Alda-1 Is An Agonist and Chemical Chaperone For the Common Human Aldehyde Dehydrogenase 2 Variant. Nat.Struct.Mol.Biol. V. 17 159 2010.
ISSN: ISSN 1545-9993
PubMed: 20062057
DOI: 10.1038/NSMB.1737
Page generated: Sat Jul 20 21:44:03 2024

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