Chlorine in PDB 6alj: ALDH1A2 Liganded with Nad and Compound WIN18,446

Enzymatic activity of ALDH1A2 Liganded with Nad and Compound WIN18,446

All present enzymatic activity of ALDH1A2 Liganded with Nad and Compound WIN18,446:
1.2.1.36;

Protein crystallography data

The structure of ALDH1A2 Liganded with Nad and Compound WIN18,446, PDB code: 6alj was solved by Y.Chen, J.-Y.Zhu, E.Schonbrunn, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 40.83 / 1.89
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 81.960, 139.820, 84.900, 90.00, 94.07, 90.00
R / Rfree (%) 13.7 / 17.7

Chlorine Binding Sites:

Pages:

>>> Page 1 <<< Page 2, Binding sites: 11 - 12;

Binding sites:

The binding sites of Chlorine atom in the ALDH1A2 Liganded with Nad and Compound WIN18,446 (pdb code 6alj). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 12 binding sites of Chlorine where determined in the ALDH1A2 Liganded with Nad and Compound WIN18,446, PDB code: 6alj:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Chlorine binding site 1 out of 12 in 6alj

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Chlorine binding site 1 out of 12 in the ALDH1A2 Liganded with Nad and Compound WIN18,446


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of ALDH1A2 Liganded with Nad and Compound WIN18,446 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl602

b:40.0
occ:1.00
 CL2 A:CW2602 0.0 40.0 1.0
C21 A:CW2602 1.8 30.1 1.0
C19 A:CW2602 2.7 26.4 1.0
N18 A:CW2602 3.0 25.2 1.0
CL3 A:CW2602 3.1 34.0 1.0
N A:ALA479 3.5 13.1 1.0
O A:HOH949 3.5 21.3 1.0
CB A:ALA479 3.6 15.0 1.0
O20 A:CW2602 3.7 31.0 1.0
O A:GLY142 3.7 9.3 1.0
OG1 A:THR146 3.8 13.1 1.0
CA A:ALA479 3.8 14.2 1.0
O A:HOH1109 3.8 28.3 1.0
CA A:GLY142 3.9 14.3 1.0
CB A:LYS145 4.0 12.7 1.0
C A:ASN478 4.2 15.3 1.0
C A:GLY142 4.3 11.0 1.0
O A:HOH960 4.3 29.3 1.0
C17 A:CW2602 4.4 26.3 1.0
N A:THR146 4.4 8.2 1.0
CA A:ASN478 4.6 14.2 1.0
C A:LYS145 4.7 10.6 1.0
CE A:MET495 4.7 23.4 1.0
CD A:LYS145 4.9 17.7 1.0
CA A:THR146 4.9 10.2 1.0
CB A:THR146 4.9 9.8 1.0
CA A:LYS145 4.9 10.5 1.0
O A:ASN478 5.0 13.3 1.0

Chlorine binding site 2 out of 12 in 6alj

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Chlorine binding site 2 out of 12 in the ALDH1A2 Liganded with Nad and Compound WIN18,446


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of ALDH1A2 Liganded with Nad and Compound WIN18,446 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl602

b:34.0
occ:1.00
 CL3 A:CW2602 0.0 34.0 1.0
C21 A:CW2602 1.8 30.1 1.0
C19 A:CW2602 2.6 26.4 1.0
CL2 A:CW2602 3.1 40.0 1.0
N18 A:CW2602 3.2 25.2 1.0
C A:ASN478 3.3 15.3 1.0
O20 A:CW2602 3.4 31.0 1.0
O A:ASN478 3.4 13.3 1.0
N A:ALA479 3.5 13.1 1.0
N A:ASN478 3.5 15.5 1.0
CA A:ASN478 3.7 14.2 1.0
C A:LEU477 3.9 16.9 1.0
CZ2 A:TRP195 3.9 30.4 1.0
CA A:ALA479 3.9 14.2 1.0
CE A:MET495 3.9 23.4 1.0
CB A:LEU477 4.1 17.7 1.0
O A:LEU477 4.2 21.8 1.0
NE1 A:TRP195 4.2 17.1 1.0
CE2 A:TRP195 4.3 17.5 1.0
CG A:MET495 4.3 21.9 1.0
O A:HOH966 4.3 23.3 1.0
C17 A:CW2602 4.4 26.3 1.0
C16 A:CW2602 4.6 31.7 1.0
SD A:MET495 4.6 35.3 1.0
CA A:LEU477 4.6 14.8 1.0
CH2 A:TRP195 4.8 28.5 1.0
CB A:ALA479 4.8 15.0 1.0
OG1 A:THR146 5.0 13.1 1.0

Chlorine binding site 3 out of 12 in 6alj

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Chlorine binding site 3 out of 12 in the ALDH1A2 Liganded with Nad and Compound WIN18,446


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of ALDH1A2 Liganded with Nad and Compound WIN18,446 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl602

b:31.3
occ:1.00
 CL4 A:CW2602 0.0 31.3 1.0
C05 A:CW2602 1.8 23.9 1.0
C07 A:CW2602 2.7 21.4 1.0
N09 A:CW2602 2.8 21.9 1.0
SG A:CYS320 3.0 17.4 1.0
OE2 A:GLU286 3.0 29.4 1.0
O A:HOH709 3.4 27.3 1.0
CE A:MET192 3.4 12.2 0.5
CD A:GLU286 3.6 33.9 1.0
CG A:GLU286 3.7 21.2 1.0
O08 A:CW2602 3.8 19.5 1.0
CG2 A:THR262 3.9 15.5 1.0
CE1 A:PHE483 4.1 19.7 1.0
SD A:MET192 4.1 15.2 0.5
N7N A:NAD601 4.2 13.1 1.0
C10 A:CW2602 4.3 22.4 1.0
CB A:CYS320 4.3 11.9 1.0
CZ3 A:TRP195 4.3 31.6 1.0
CB A:GLU286 4.5 12.1 1.0
OE1 A:GLU286 4.6 37.2 1.0
CZ A:PHE483 4.6 18.8 1.0
CE A:MET192 4.7 20.5 0.5
O7N A:NAD601 5.0 18.8 1.0
CE3 A:TRP195 5.0 22.9 1.0
SD A:MET192 5.0 16.1 0.5

Chlorine binding site 4 out of 12 in 6alj

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Chlorine binding site 4 out of 12 in the ALDH1A2 Liganded with Nad and Compound WIN18,446


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of ALDH1A2 Liganded with Nad and Compound WIN18,446 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl602

b:37.2
occ:1.00
 CL2 B:CW2602 0.0 37.2 1.0
C21 B:CW2602 1.8 34.6 1.0
C19 B:CW2602 2.7 30.2 1.0
O20 B:CW2602 3.0 29.0 1.0
CL3 B:CW2602 3.1 43.0 1.0
C B:ASN478 3.3 15.8 1.0
O B:ASN478 3.4 12.3 1.0
N B:ASN478 3.5 17.3 1.0
N B:ALA479 3.6 15.2 1.0
N18 B:CW2602 3.7 27.2 1.0
CA B:ASN478 3.7 17.6 1.0
CG B:MET495 3.9 31.7 1.0
CA B:ALA479 3.9 18.8 1.0
CZ2 B:TRP195 3.9 27.4 1.0
C B:LEU477 4.0 23.5 1.0
CB B:LEU477 4.1 17.2 1.0
NE1 B:TRP195 4.2 19.1 1.0
CE2 B:TRP195 4.3 19.6 1.0
O B:HOH1031 4.3 23.7 1.0
O B:LEU477 4.4 21.7 1.0
SD B:MET495 4.4 33.9 1.0
CE B:MET495 4.4 23.8 1.0
CA B:LEU477 4.6 15.7 1.0
CB B:MET495 4.8 16.2 1.0
C17 B:CW2602 4.9 26.2 1.0
CB B:ALA479 4.9 17.1 1.0
CH2 B:TRP195 4.9 29.6 1.0
C16 B:CW2602 5.0 28.6 1.0
OG1 B:THR146 5.0 12.2 1.0
C B:ALA479 5.0 14.9 1.0

Chlorine binding site 5 out of 12 in 6alj

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Chlorine binding site 5 out of 12 in the ALDH1A2 Liganded with Nad and Compound WIN18,446


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 5 of ALDH1A2 Liganded with Nad and Compound WIN18,446 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl602

b:43.0
occ:1.00
 CL3 B:CW2602 0.0 43.0 1.0
C21 B:CW2602 1.8 34.6 1.0
C19 B:CW2602 2.7 30.2 1.0
CL2 B:CW2602 3.1 37.2 1.0
O20 B:CW2602 3.2 29.0 1.0
N B:ALA479 3.4 15.2 1.0
N18 B:CW2602 3.5 27.2 1.0
CB B:ALA479 3.6 17.1 1.0
O B:HOH881 3.6 25.8 1.0
OG1 B:THR146 3.6 12.2 1.0
CA B:ALA479 3.7 18.8 1.0
O B:GLY142 3.7 15.5 1.0
CA B:GLY142 4.0 16.5 1.0
CB B:LYS145 4.1 14.2 1.0
C B:ASN478 4.1 15.8 1.0
O B:HOH1049 4.3 38.1 1.0
C B:GLY142 4.3 16.3 1.0
N B:THR146 4.3 12.2 1.0
CA B:ASN478 4.5 17.6 1.0
C B:LYS145 4.7 13.6 1.0
CA B:THR146 4.8 12.4 1.0
CB B:THR146 4.8 13.2 1.0
C17 B:CW2602 4.8 26.2 1.0
CE B:MET495 4.9 23.8 1.0
O B:ASN478 4.9 12.3 1.0
CA B:LYS145 5.0 11.6 1.0

Chlorine binding site 6 out of 12 in 6alj

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Chlorine binding site 6 out of 12 in the ALDH1A2 Liganded with Nad and Compound WIN18,446


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 6 of ALDH1A2 Liganded with Nad and Compound WIN18,446 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl602

b:33.7
occ:1.00
 CL4 B:CW2602 0.0 33.7 1.0
C05 B:CW2602 1.8 25.6 1.0
C07 B:CW2602 2.7 26.9 1.0
N09 B:CW2602 2.9 25.4 1.0
SG B:CYS320 2.9 19.3 1.0
O B:HOH769 3.5 31.4 1.0
CE B:MET192 3.5 15.7 0.5
O08 B:CW2602 3.8 25.2 1.0
CG2 B:THR262 4.0 14.0 1.0
CE2 B:PHE483 4.1 21.0 1.0
N7N B:NAD601 4.2 16.5 1.0
SD B:MET192 4.2 20.1 0.5
CB B:CYS320 4.2 17.4 1.0
CZ3 B:TRP195 4.2 34.4 1.0
C10 B:CW2602 4.3 22.8 1.0
CE B:MET192 4.4 17.9 0.5
CZ B:PHE483 4.6 18.4 1.0
CB B:GLU286 4.6 16.9 1.0
OE2 B:GLU286 4.9 45.3 1.0
O7N B:NAD601 4.9 21.5 1.0
CH2 B:TRP195 4.9 29.6 1.0
CE3 B:TRP195 4.9 32.8 1.0

Chlorine binding site 7 out of 12 in 6alj

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Chlorine binding site 7 out of 12 in the ALDH1A2 Liganded with Nad and Compound WIN18,446


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 7 of ALDH1A2 Liganded with Nad and Compound WIN18,446 within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl602

b:42.0
occ:1.00
 CL2 C:CW2602 0.0 42.0 1.0
C21 C:CW2602 1.8 32.8 1.0
C19 C:CW2602 2.7 26.6 1.0
CL3 C:CW2602 3.0 43.0 1.0
O20 C:CW2602 3.1 24.8 1.0
C C:ASN478 3.2 19.2 1.0
O C:ASN478 3.3 17.3 1.0
N C:ASN478 3.4 18.7 1.0
N C:ALA479 3.6 16.8 1.0
N18 C:CW2602 3.6 25.8 1.0
CA C:ASN478 3.7 18.4 1.0
C C:LEU477 3.8 21.4 1.0
CB C:LEU477 3.9 20.3 1.0
CZ2 C:TRP195 3.9 33.1 1.0
O C:HOH1067 4.0 23.9 1.0
CA C:ALA479 4.0 16.3 1.0
O C:LEU477 4.2 21.9 1.0
CG C:MET495 4.2 29.1 1.0
NE1 C:TRP195 4.3 19.1 1.0
CE C:MET495 4.3 24.1 1.0
CE2 C:TRP195 4.3 20.0 1.0
CA C:LEU477 4.4 18.6 1.0
SD C:MET495 4.6 35.0 1.0
C17 C:CW2602 4.7 25.2 1.0
CH2 C:TRP195 4.9 30.2 1.0
C16 C:CW2602 4.9 29.4 1.0
CB C:ALA479 5.0 15.3 1.0

Chlorine binding site 8 out of 12 in 6alj

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Chlorine binding site 8 out of 12 in the ALDH1A2 Liganded with Nad and Compound WIN18,446


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 8 of ALDH1A2 Liganded with Nad and Compound WIN18,446 within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl602

b:43.0
occ:1.00
 CL3 C:CW2602 0.0 43.0 1.0
C21 C:CW2602 1.8 32.8 1.0
C19 C:CW2602 2.6 26.6 1.0
O20 C:CW2602 2.9 24.8 1.0
CL2 C:CW2602 3.0 42.0 1.0
OG1 C:THR146 3.3 12.8 1.0
N C:ALA479 3.6 16.8 1.0
N18 C:CW2602 3.6 25.8 1.0
O C:GLY142 3.6 13.6 1.0
CB C:ALA479 3.7 15.3 1.0
CA C:ALA479 3.8 16.3 1.0
CA C:GLY142 3.9 12.6 1.0
O C:HOH1001 3.9 18.5 1.0
C C:GLY142 4.2 13.6 1.0
CB C:LYS145 4.2 13.8 1.0
N C:THR146 4.3 11.8 1.0
C C:ASN478 4.3 19.2 1.0
CE C:MET495 4.3 24.1 1.0
NE1 C:TRP195 4.5 19.1 1.0
CB C:THR146 4.6 12.2 1.0
CA C:THR146 4.6 12.4 1.0
C C:LYS145 4.7 14.6 1.0
CA C:ASN478 4.8 18.4 1.0
C17 C:CW2602 4.9 25.2 1.0
O C:ASN478 5.0 17.3 1.0

Chlorine binding site 9 out of 12 in 6alj

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Chlorine binding site 9 out of 12 in the ALDH1A2 Liganded with Nad and Compound WIN18,446


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 9 of ALDH1A2 Liganded with Nad and Compound WIN18,446 within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl602

b:35.2
occ:1.00
 CL4 C:CW2602 0.0 35.2 1.0
C05 C:CW2602 1.8 24.3 1.0
C07 C:CW2602 2.7 27.0 1.0
N09 C:CW2602 2.8 28.2 1.0
SG C:CYS320 3.0 20.1 1.0
OE2 C:GLU286 3.0 31.9 1.0
CD C:GLU286 3.4 32.4 1.0
CG C:GLU286 3.6 26.3 1.0
CE C:MET192 3.7 13.8 0.6
O08 C:CW2602 3.9 22.6 1.0
CE1 C:PHE483 3.9 24.2 1.0
CG2 C:THR262 4.0 17.4 1.0
CZ3 C:TRP195 4.1 37.2 1.0
OE1 C:GLU286 4.1 38.3 1.0
SD C:MET192 4.2 16.7 0.4
C10 C:CW2602 4.2 25.4 1.0
CB C:CYS320 4.3 15.9 1.0
N7N C:NAD601 4.3 17.0 1.0
CZ C:PHE483 4.4 17.9 1.0
CB C:GLU286 4.5 17.7 1.0
CE C:MET192 4.7 22.0 0.4
CE3 C:TRP195 4.8 31.3 1.0
CD1 C:PHE483 4.8 22.0 1.0
CH2 C:TRP195 4.9 30.2 1.0

Chlorine binding site 10 out of 12 in 6alj

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Chlorine binding site 10 out of 12 in the ALDH1A2 Liganded with Nad and Compound WIN18,446


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 10 of ALDH1A2 Liganded with Nad and Compound WIN18,446 within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Cl601

b:35.7
occ:1.00
 CL2 D:CW2601 0.0 35.7 1.0
C21 D:CW2601 1.8 37.5 1.0
C19 D:CW2601 2.6 26.0 1.0
O20 D:CW2601 3.0 29.0 1.0
CL3 D:CW2601 3.1 41.4 1.0
C D:ASN478 3.2 12.5 1.0
O D:ASN478 3.3 11.8 1.0
N D:ASN478 3.5 17.3 1.0
N D:ALA479 3.5 13.1 1.0
CA D:ASN478 3.6 16.0 1.0
N18 D:CW2601 3.6 26.9 1.0
C D:LEU477 3.7 18.0 1.0
CE D:MET495 3.9 28.8 1.0
CZ2 D:TRP195 3.9 32.5 1.0
CB D:LEU477 4.0 18.6 1.0
CA D:ALA479 4.0 15.8 1.0
O D:LEU477 4.0 23.8 1.0
O D:HOH1007 4.2 24.4 1.0
CG D:MET495 4.3 25.7 1.0
NE1 D:TRP195 4.3 18.5 1.0
CE2 D:TRP195 4.4 20.1 1.0
CA D:LEU477 4.4 15.1 1.0
C17 D:CW2601 4.7 26.9 1.0
SD D:MET495 4.8 32.1 1.0
CH2 D:TRP195 4.8 33.9 1.0
C16 D:CW2601 4.8 28.4 1.0
CB D:ALA479 4.9 15.5 1.0

Reference:

Y.Chen, J.Y.Zhu, K.H.Hong, D.C.Mikles, G.I.Georg, A.S.Goldstein, J.K.Amory, E.Schonbrunn. Structural Basis of ALDH1A2 Inhibition By Irreversible and Reversible Small Molecule Inhibitors. Acs Chem. Biol. V. 13 582 2018.
ISSN: ESSN 1554-8937
PubMed: 29240402
DOI: 10.1021/ACSCHEMBIO.7B00685
Page generated: Sat Dec 12 12:43:56 2020

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