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Chlorine in PDB 9ayi: Human Malic Enzyme 2 Cofactor Complex at 1.89 Angstrom.

Enzymatic activity of Human Malic Enzyme 2 Cofactor Complex at 1.89 Angstrom.

All present enzymatic activity of Human Malic Enzyme 2 Cofactor Complex at 1.89 Angstrom.:
1.1.1.38;

Protein crystallography data

The structure of Human Malic Enzyme 2 Cofactor Complex at 1.89 Angstrom., PDB code: 9ayi was solved by B.A.Krinkel, C.J.Squire, K.M.Loomes, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 47.42 / 1.89
Space group P 1
Cell size a, b, c (Å), α, β, γ (°) 74.325, 98.166, 107.739, 65.32, 70.75, 74.89
R / Rfree (%) 17.7 / 20.1

Other elements in 9ayi:

The structure of Human Malic Enzyme 2 Cofactor Complex at 1.89 Angstrom. also contains other interesting chemical elements:

Magnesium (Mg) 2 atoms

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Human Malic Enzyme 2 Cofactor Complex at 1.89 Angstrom. (pdb code 9ayi). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the Human Malic Enzyme 2 Cofactor Complex at 1.89 Angstrom., PDB code: 9ayi:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in 9ayi

Go back to Chlorine Binding Sites List in 9ayi
Chlorine binding site 1 out of 4 in the Human Malic Enzyme 2 Cofactor Complex at 1.89 Angstrom.


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Human Malic Enzyme 2 Cofactor Complex at 1.89 Angstrom. within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl604

b:25.3
occ:1.00
 O B:HOH949 3.1 23.4 1.0
O B:HOH1052 3.2 31.1 1.0
NE2 A:GLN64 3.3 21.5 1.0
N A:MET38 3.4 20.8 1.0
N B:PHE127 3.4 28.1 1.0
CA A:GLY37 3.9 20.0 1.0
CA B:ILE126 3.9 30.3 1.0
CE A:MET38 4.0 37.2 1.0
O B:HIS125 4.1 33.9 1.0
CB A:MET38 4.1 26.3 1.0
CD1 B:PHE127 4.1 26.9 1.0
C A:GLY37 4.2 19.9 1.0
CB B:PHE127 4.2 27.3 1.0
C B:ILE126 4.2 29.9 1.0
CG A:MET38 4.2 29.4 1.0
CD A:GLN64 4.3 21.9 1.0
CA A:MET38 4.4 23.2 1.0
CA B:PHE127 4.4 27.6 1.0
CG2 B:ILE126 4.5 30.2 1.0
CG A:GLN64 4.5 23.2 1.0
CG B:PHE127 4.6 27.3 1.0
CB B:ILE126 4.7 32.0 1.0
O B:PHE127 4.7 26.1 1.0
O A:LYS36 4.8 20.7 1.0
C B:HIS125 4.9 33.6 1.0
N B:ILE126 4.9 31.3 1.0
SD A:MET38 4.9 36.2 1.0

Chlorine binding site 2 out of 4 in 9ayi

Go back to Chlorine Binding Sites List in 9ayi
Chlorine binding site 2 out of 4 in the Human Malic Enzyme 2 Cofactor Complex at 1.89 Angstrom.


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Human Malic Enzyme 2 Cofactor Complex at 1.89 Angstrom. within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl601

b:24.3
occ:1.00
 O A:HOH1044 3.1 23.6 1.0
O A:HOH1037 3.3 34.6 1.0
N B:MET38 3.3 22.0 1.0
NE2 B:GLN64 3.4 23.1 1.0
N A:PHE127 3.5 25.3 1.0
CA B:GLY37 3.9 20.9 1.0
CA A:ILE126 4.0 28.1 1.0
CE B:MET38 4.0 37.9 1.0
CB B:MET38 4.0 26.3 1.0
O A:HIS125 4.1 32.0 1.0
CG B:MET38 4.1 28.8 1.0
C B:GLY37 4.1 20.5 1.0
CD2 A:PHE127 4.1 26.9 1.0
CB A:PHE127 4.1 26.2 1.0
C A:ILE126 4.3 27.0 1.0
CA B:MET38 4.3 24.0 1.0
CA A:PHE127 4.4 26.1 1.0
CD B:GLN64 4.4 23.4 1.0
CG2 A:ILE126 4.5 29.1 1.0
CG B:GLN64 4.5 23.6 1.0
CG A:PHE127 4.6 26.9 1.0
CB A:ILE126 4.7 29.2 1.0
O A:PHE127 4.8 26.9 1.0
O B:LYS36 4.9 21.6 1.0
SD B:MET38 4.9 35.9 1.0
C A:HIS125 4.9 32.1 1.0
N A:ILE126 4.9 29.4 1.0
N B:GLY37 5.0 21.2 1.0

Chlorine binding site 3 out of 4 in 9ayi

Go back to Chlorine Binding Sites List in 9ayi
Chlorine binding site 3 out of 4 in the Human Malic Enzyme 2 Cofactor Complex at 1.89 Angstrom.


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Human Malic Enzyme 2 Cofactor Complex at 1.89 Angstrom. within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl603

b:22.4
occ:1.00
 O D:HOH905 3.1 25.1 1.0
O C:HOH1011 3.2 33.2 1.0
NE2 C:GLN64 3.3 21.6 1.0
N C:MET38 3.4 21.6 1.0
N D:PHE127 3.5 25.5 1.0
CA C:GLY37 3.9 20.5 1.0
CB C:MET38 4.0 26.6 1.0
CG C:MET38 4.0 29.9 1.0
CA D:ILE126 4.0 27.5 1.0
CD1 D:PHE127 4.1 24.9 1.0
C C:GLY37 4.1 21.0 1.0
O D:HIS125 4.1 29.6 1.0
CB D:PHE127 4.2 25.9 1.0
C D:ILE126 4.3 26.5 1.0
CA C:MET38 4.3 23.6 1.0
CD C:GLN64 4.3 21.8 1.0
CA D:PHE127 4.4 26.0 1.0
CG C:GLN64 4.5 21.3 1.0
CG2 D:ILE126 4.6 27.3 1.0
CG D:PHE127 4.6 25.3 1.0
O D:PHE127 4.8 25.2 1.0
SD C:MET38 4.8 38.1 1.0
CB D:ILE126 4.8 28.5 1.0
O C:LYS36 4.8 21.0 1.0
C D:HIS125 4.9 30.2 1.0
N D:ILE126 5.0 27.5 1.0

Chlorine binding site 4 out of 4 in 9ayi

Go back to Chlorine Binding Sites List in 9ayi
Chlorine binding site 4 out of 4 in the Human Malic Enzyme 2 Cofactor Complex at 1.89 Angstrom.


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Human Malic Enzyme 2 Cofactor Complex at 1.89 Angstrom. within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Cl602

b:23.8
occ:1.00
 O C:HOH980 3.1 33.4 1.0
O D:HOH934 3.2 23.4 1.0
NE2 D:GLN64 3.2 24.1 1.0
N D:MET38 3.4 22.5 1.0
N C:PHE127 3.5 26.1 1.0
CA D:GLY37 3.9 20.8 1.0
CA C:ILE126 3.9 29.9 1.0
CB D:MET38 4.1 25.8 1.0
CE D:MET38 4.1 35.0 1.0
CD1 C:PHE127 4.1 26.0 1.0
O C:HIS125 4.1 32.8 1.0
CG D:MET38 4.1 27.9 1.0
C D:GLY37 4.2 20.7 1.0
C C:ILE126 4.2 28.3 1.0
CB C:PHE127 4.3 25.9 1.0
CD D:GLN64 4.3 24.4 1.0
CA D:MET38 4.3 23.5 1.0
CA C:PHE127 4.4 26.4 1.0
CG2 C:ILE126 4.4 30.9 1.0
CG D:GLN64 4.5 23.7 1.0
CB C:ILE126 4.7 31.6 1.0
CG C:PHE127 4.7 26.2 1.0
O C:PHE127 4.7 26.6 1.0
O D:LYS36 4.8 20.9 1.0
C C:HIS125 4.9 31.2 1.0
N C:ILE126 4.9 30.2 1.0
N D:GLY37 5.0 20.9 1.0

Reference:

B.A.Krinkel, C.J.Squire, K.M.Loomes. Human Malic Enzyme 2 Complex with Inhibitor Npd-389 To Be Published.
Page generated: Sun Jul 13 16:00:02 2025

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