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Fluorine in PDB 6yik: Crystal Structure of the Crebbp Bromodomain in Complex with A Tetrahydroquinoxaline Ligand

Enzymatic activity of Crystal Structure of the Crebbp Bromodomain in Complex with A Tetrahydroquinoxaline Ligand

All present enzymatic activity of Crystal Structure of the Crebbp Bromodomain in Complex with A Tetrahydroquinoxaline Ligand:
2.3.1.48;

Protein crystallography data

The structure of Crystal Structure of the Crebbp Bromodomain in Complex with A Tetrahydroquinoxaline Ligand, PDB code: 6yik was solved by S.Picaud, M.Brand, K.Tobias, F.Von Delft, C.H.Arrowsmith, A.M.Edwards, C.Bountra, S.Conway, P.Filippakopoulos, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 48.15 / 1.70
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 80.230, 43.907, 88.270, 90.00, 110.06, 90.00
R / Rfree (%) 15.6 / 18.4

Fluorine Binding Sites:

Pages:

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

Binding sites:

The binding sites of Fluorine atom in the Crystal Structure of the Crebbp Bromodomain in Complex with A Tetrahydroquinoxaline Ligand (pdb code 6yik). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 12 binding sites of Fluorine where determined in the Crystal Structure of the Crebbp Bromodomain in Complex with A Tetrahydroquinoxaline Ligand, PDB code: 6yik:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Fluorine binding site 1 out of 12 in 6yik

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Fluorine binding site 1 out of 12 in the Crystal Structure of the Crebbp Bromodomain in Complex with A Tetrahydroquinoxaline Ligand


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Crystal Structure of the Crebbp Bromodomain in Complex with A Tetrahydroquinoxaline Ligand within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1201

b:30.6
occ:1.00
 F1 A:OSQ1201 0.0 30.6 1.0
C11 A:OSQ1201 1.3 26.6 1.0
F2 A:OSQ1201 2.2 25.7 1.0
C10 A:OSQ1201 2.3 27.4 1.0
C12 A:OSQ1201 2.3 27.9 1.0
N3 A:OSQ1201 3.2 25.9 1.0
C13 A:OSQ1201 3.2 34.9 1.0
N2 A:OSQ1201 3.6 23.9 1.0
O A:LEU1109 3.7 23.6 1.0
O A:HOH1369 3.8 30.5 1.0
C A:LEU1109 3.9 21.2 1.0
C21 A:OSQ1201 4.2 24.8 1.0
CB A:LEU1109 4.2 23.2 1.0
O1 A:OSQ1201 4.3 21.4 1.0
OE1 C:GLN1118 4.3 49.5 1.0
N A:PRO1110 4.3 20.6 1.0
C9 A:OSQ1201 4.4 22.2 1.0
CA A:PRO1110 4.5 18.7 1.0
NE2 A:GLN1113 4.6 26.6 1.0
CA A:LEU1109 4.7 22.1 1.0
C20 A:OSQ1201 4.7 28.4 1.0
C14 A:OSQ1201 4.7 33.8 1.0
CD C:GLN1118 4.8 82.3 1.0
O C:HOH1330 4.9 32.6 1.0
NE2 C:GLN1118 4.9 79.2 1.0

Fluorine binding site 2 out of 12 in 6yik

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Fluorine binding site 2 out of 12 in the Crystal Structure of the Crebbp Bromodomain in Complex with A Tetrahydroquinoxaline Ligand


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Crystal Structure of the Crebbp Bromodomain in Complex with A Tetrahydroquinoxaline Ligand within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1201

b:25.7
occ:1.00
 F2 A:OSQ1201 0.0 25.7 1.0
C11 A:OSQ1201 1.4 26.6 1.0
F1 A:OSQ1201 2.2 30.6 1.0
C10 A:OSQ1201 2.4 27.4 1.0
C12 A:OSQ1201 2.4 27.9 1.0
N3 A:OSQ1201 2.7 25.9 1.0
N2 A:OSQ1201 2.7 23.9 1.0
C21 A:OSQ1201 2.9 24.8 1.0
C20 A:OSQ1201 3.1 28.4 1.0
O1 A:OSQ1201 3.1 21.4 1.0
C9 A:OSQ1201 3.2 22.2 1.0
CA A:PRO1110 3.2 18.7 1.0
N A:PRO1110 3.3 20.6 1.0
C13 A:OSQ1201 3.4 34.9 1.0
CG A:PRO1110 3.5 21.9 1.0
CB A:PRO1110 3.6 20.3 1.0
C A:LEU1109 3.6 21.2 1.0
CD A:PRO1110 3.7 21.8 1.0
C16 A:OSQ1201 3.8 27.2 1.0
O A:LEU1109 3.9 23.6 1.0
C19 A:OSQ1201 4.0 27.0 1.0
C8 A:OSQ1201 4.3 21.0 1.0
CB A:LEU1109 4.4 23.2 1.0
C15 A:OSQ1201 4.4 31.1 1.0
C14 A:OSQ1201 4.5 33.8 1.0
C A:PRO1110 4.5 21.7 1.0
C17 A:OSQ1201 4.6 30.7 1.0
CA A:LEU1109 4.6 22.1 1.0
C18 A:OSQ1201 4.7 31.5 1.0
O C:PRO1123 4.9 28.4 1.0
C7 A:OSQ1201 5.0 21.5 1.0
O A:PRO1110 5.0 21.1 1.0

Fluorine binding site 3 out of 12 in 6yik

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Fluorine binding site 3 out of 12 in the Crystal Structure of the Crebbp Bromodomain in Complex with A Tetrahydroquinoxaline Ligand


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Crystal Structure of the Crebbp Bromodomain in Complex with A Tetrahydroquinoxaline Ligand within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1202

b:27.9
occ:0.50
 F1 A:OSQ1202 0.0 27.9 0.5
C11 A:OSQ1202 1.3 25.4 0.5
F2 A:OSQ1202 2.2 33.8 0.5
C10 A:OSQ1202 2.2 22.4 0.5
C12 A:OSQ1202 2.3 22.8 0.5
F2 A:OSQ1202 3.1 38.2 0.5
C20 A:OSQ1202 3.1 43.9 0.5
N3 A:OSQ1202 3.2 53.2 0.5
C20 A:OSQ1202 3.2 40.4 0.5
C12 A:OSQ1202 3.3 45.6 0.5
C10 A:OSQ1202 3.4 44.7 0.5
C11 A:OSQ1202 3.4 39.1 0.5
N2 A:OSQ1202 3.5 25.3 0.5
C19 A:OSQ1202 3.6 31.3 0.5
C21 A:OSQ1202 3.7 44.9 0.5
O1 A:OSQ1202 4.1 34.2 0.5
C21 A:OSQ1202 4.1 34.9 0.5
O A:HOH1325 4.3 45.3 1.0
C19 A:OSQ1202 4.3 44.0 0.5
N3 A:OSQ1202 4.3 34.0 0.5
O1 A:OSQ1202 4.4 30.4 0.5
C9 A:OSQ1202 4.4 21.7 0.5
N2 A:OSQ1202 4.5 31.0 0.5
CE A:LYS1139 4.5 51.6 1.0
C13 A:OSQ1202 4.5 50.1 0.5
NZ A:LYS1139 4.7 44.6 1.0
C9 A:OSQ1202 4.7 26.5 0.5
F1 A:OSQ1202 4.7 43.7 0.5
C18 A:OSQ1202 4.8 39.8 0.5

Fluorine binding site 4 out of 12 in 6yik

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Fluorine binding site 4 out of 12 in the Crystal Structure of the Crebbp Bromodomain in Complex with A Tetrahydroquinoxaline Ligand


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Crystal Structure of the Crebbp Bromodomain in Complex with A Tetrahydroquinoxaline Ligand within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1202

b:43.7
occ:0.50
 F1 A:OSQ1202 0.0 43.7 0.5
C11 A:OSQ1202 1.3 39.1 0.5
F2 A:OSQ1202 2.1 38.2 0.5
O1 A:OSQ1202 2.2 30.4 0.5
C12 A:OSQ1202 2.2 45.6 0.5
C10 A:OSQ1202 2.3 44.7 0.5
N3 A:OSQ1202 2.5 34.0 0.5
F2 A:OSQ1202 2.5 33.8 0.5
N2 A:OSQ1202 2.7 31.0 0.5
C13 A:OSQ1202 2.8 50.1 0.5
C9 A:OSQ1202 3.0 21.7 0.5
N3 A:OSQ1202 3.1 53.2 0.5
N4 A:OSQ1202 3.2 30.4 0.5
C14 A:OSQ1202 3.3 35.7 0.5
N4 A:OSQ1202 3.4 24.5 0.5
C13 A:OSQ1202 3.5 39.2 0.5
C9 A:OSQ1202 3.6 26.5 0.5
C1 A:OSQ1202 3.6 30.4 0.5
C11 A:OSQ1202 3.7 25.4 0.5
C21 A:OSQ1202 3.7 34.9 0.5
C8 A:OSQ1202 3.7 22.3 0.5
N2 A:OSQ1202 3.7 25.3 0.5
C22 A:OSQ1202 3.8 22.8 0.5
C1 A:OSQ1202 3.8 34.4 0.5
C21 A:OSQ1202 3.9 44.9 0.5
C20 A:OSQ1202 3.9 43.9 0.5
C2 A:OSQ1202 3.9 27.4 0.5
C2 A:OSQ1202 4.0 27.2 0.5
C10 A:OSQ1202 4.0 22.4 0.5
C12 A:OSQ1202 4.1 22.8 0.5
O1 A:OSQ1202 4.3 34.2 0.5
C22 A:OSQ1202 4.4 25.5 0.5
C8 A:OSQ1202 4.5 25.1 0.5
C14 A:OSQ1202 4.6 29.2 0.5
C15 A:OSQ1202 4.6 36.3 0.5
C20 A:OSQ1202 4.6 40.4 0.5
C16 A:OSQ1202 4.6 34.6 0.5
F1 A:OSQ1202 4.7 27.9 0.5
C7 A:OSQ1202 4.9 25.4 0.5
C16 A:OSQ1202 5.0 32.7 0.5

Fluorine binding site 5 out of 12 in 6yik

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Fluorine binding site 5 out of 12 in the Crystal Structure of the Crebbp Bromodomain in Complex with A Tetrahydroquinoxaline Ligand


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of Crystal Structure of the Crebbp Bromodomain in Complex with A Tetrahydroquinoxaline Ligand within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1202

b:33.8
occ:0.50
 F2 A:OSQ1202 0.0 33.8 0.5
C11 A:OSQ1202 1.2 39.1 0.5
F2 A:OSQ1202 1.3 38.2 0.5
C11 A:OSQ1202 1.3 25.4 0.5
C12 A:OSQ1202 1.5 45.6 0.5
N3 A:OSQ1202 1.9 53.2 0.5
C10 A:OSQ1202 1.9 44.7 0.5
C12 A:OSQ1202 2.2 22.8 0.5
F1 A:OSQ1202 2.2 27.9 0.5
C10 A:OSQ1202 2.3 22.4 0.5
C20 A:OSQ1202 2.4 43.9 0.5
F1 A:OSQ1202 2.5 43.7 0.5
N3 A:OSQ1202 2.6 34.0 0.5
O1 A:OSQ1202 2.8 30.4 0.5
C21 A:OSQ1202 2.8 44.9 0.5
N2 A:OSQ1202 2.8 25.3 0.5
C13 A:OSQ1202 2.9 50.1 0.5
C20 A:OSQ1202 2.9 40.4 0.5
C21 A:OSQ1202 3.0 34.9 0.5
N2 A:OSQ1202 3.1 31.0 0.5
C9 A:OSQ1202 3.2 21.7 0.5
O1 A:OSQ1202 3.6 34.2 0.5
C19 A:OSQ1202 3.6 31.3 0.5
C9 A:OSQ1202 3.6 26.5 0.5
C13 A:OSQ1202 3.9 39.2 0.5
C14 A:OSQ1202 3.9 35.7 0.5
C16 A:OSQ1202 4.1 34.6 0.5
C19 A:OSQ1202 4.3 44.0 0.5
C16 A:OSQ1202 4.3 32.7 0.5
C8 A:OSQ1202 4.4 22.3 0.5
CE A:LYS1139 4.7 51.6 1.0
C15 A:OSQ1202 4.7 36.3 0.5
O A:HOH1325 4.8 45.3 1.0
C18 A:OSQ1202 4.8 39.8 0.5
C8 A:OSQ1202 5.0 25.1 0.5

Fluorine binding site 6 out of 12 in 6yik

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Fluorine binding site 6 out of 12 in the Crystal Structure of the Crebbp Bromodomain in Complex with A Tetrahydroquinoxaline Ligand


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of Crystal Structure of the Crebbp Bromodomain in Complex with A Tetrahydroquinoxaline Ligand within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1202

b:38.2
occ:0.50
 F2 A:OSQ1202 0.0 38.2 0.5
F2 A:OSQ1202 1.3 33.8 0.5
C11 A:OSQ1202 1.3 39.1 0.5
F1 A:OSQ1202 2.1 43.7 0.5
C12 A:OSQ1202 2.3 45.6 0.5
C10 A:OSQ1202 2.3 44.7 0.5
C11 A:OSQ1202 2.6 25.4 0.5
C20 A:OSQ1202 2.6 43.9 0.5
N3 A:OSQ1202 2.6 53.2 0.5
N3 A:OSQ1202 2.7 34.0 0.5
C21 A:OSQ1202 3.1 44.9 0.5
O1 A:OSQ1202 3.1 30.4 0.5
C21 A:OSQ1202 3.1 34.9 0.5
F1 A:OSQ1202 3.1 27.9 0.5
C20 A:OSQ1202 3.1 40.4 0.5
C12 A:OSQ1202 3.4 22.8 0.5
C10 A:OSQ1202 3.5 22.4 0.5
C13 A:OSQ1202 3.5 50.1 0.5
N2 A:OSQ1202 3.6 31.0 0.5
C19 A:OSQ1202 3.7 31.3 0.5
C9 A:OSQ1202 3.9 21.7 0.5
N2 A:OSQ1202 3.9 25.3 0.5
C14 A:OSQ1202 4.1 35.7 0.5
C16 A:OSQ1202 4.2 34.6 0.5
C19 A:OSQ1202 4.2 44.0 0.5
C13 A:OSQ1202 4.2 39.2 0.5
C9 A:OSQ1202 4.5 26.5 0.5
C16 A:OSQ1202 4.5 32.7 0.5
O1 A:OSQ1202 4.7 34.2 0.5
C15 A:OSQ1202 4.8 36.3 0.5
C18 A:OSQ1202 4.9 39.8 0.5

Fluorine binding site 7 out of 12 in 6yik

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Fluorine binding site 7 out of 12 in the Crystal Structure of the Crebbp Bromodomain in Complex with A Tetrahydroquinoxaline Ligand


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 7 of Crystal Structure of the Crebbp Bromodomain in Complex with A Tetrahydroquinoxaline Ligand within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F1201

b:29.3
occ:1.00
 F1 B:OSQ1201 0.0 29.3 1.0
C11 B:OSQ1201 1.3 23.8 1.0
F2 B:OSQ1201 2.2 25.2 1.0
C10 B:OSQ1201 2.2 24.5 1.0
C12 B:OSQ1201 2.4 22.7 1.0
N3 B:OSQ1201 2.8 26.4 1.0
C13 B:OSQ1201 3.2 34.9 1.0
O B:LEU1109 3.5 21.8 1.0
N2 B:OSQ1201 3.6 22.0 1.0
O B:HOH1301 3.6 30.1 1.0
CB B:LEU1109 3.8 21.5 1.0
C B:LEU1109 3.8 20.3 1.0
C21 B:OSQ1201 4.1 24.9 1.0
N B:PRO1110 4.2 20.7 1.0
CA B:LEU1109 4.3 21.0 1.0
O1 B:OSQ1201 4.3 22.9 1.0
C14 B:OSQ1201 4.4 38.2 1.0
C9 B:OSQ1201 4.4 24.0 1.0
CA B:PRO1110 4.5 18.4 1.0
C20 B:OSQ1201 4.6 28.8 1.0
O B:HOH1422 4.8 41.6 1.0
CG B:LEU1109 5.0 30.2 1.0

Fluorine binding site 8 out of 12 in 6yik

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Fluorine binding site 8 out of 12 in the Crystal Structure of the Crebbp Bromodomain in Complex with A Tetrahydroquinoxaline Ligand


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 8 of Crystal Structure of the Crebbp Bromodomain in Complex with A Tetrahydroquinoxaline Ligand within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F1201

b:25.2
occ:1.00
 F2 B:OSQ1201 0.0 25.2 1.0
C11 B:OSQ1201 1.3 23.8 1.0
F1 B:OSQ1201 2.2 29.3 1.0
C10 B:OSQ1201 2.3 24.5 1.0
C12 B:OSQ1201 2.4 22.7 1.0
N3 B:OSQ1201 2.7 26.4 1.0
N2 B:OSQ1201 2.8 22.0 1.0
C20 B:OSQ1201 3.1 28.8 1.0
N B:PRO1110 3.1 20.7 1.0
CA B:PRO1110 3.1 18.4 1.0
C9 B:OSQ1201 3.2 24.0 1.0
O1 B:OSQ1201 3.2 22.9 1.0
C21 B:OSQ1201 3.3 24.9 1.0
CG B:PRO1110 3.3 20.8 1.0
C B:LEU1109 3.5 20.3 1.0
CD B:PRO1110 3.5 22.1 1.0
CB B:PRO1110 3.5 20.5 1.0
O B:LEU1109 3.7 21.8 1.0
C13 B:OSQ1201 3.8 34.9 1.0
CB B:LEU1109 4.0 21.5 1.0
C8 B:OSQ1201 4.3 21.0 1.0
CA B:LEU1109 4.3 21.0 1.0
C19 B:OSQ1201 4.4 23.2 1.0
C16 B:OSQ1201 4.5 24.2 1.0
C B:PRO1110 4.5 22.3 1.0
C14 B:OSQ1201 4.6 38.2 1.0
C7 B:OSQ1201 4.9 23.3 1.0

Fluorine binding site 9 out of 12 in 6yik

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Fluorine binding site 9 out of 12 in the Crystal Structure of the Crebbp Bromodomain in Complex with A Tetrahydroquinoxaline Ligand


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 9 of Crystal Structure of the Crebbp Bromodomain in Complex with A Tetrahydroquinoxaline Ligand within 5.0Å range:
probe atom residue distance (Å) B Occ
C:F1201

b:43.2
occ:1.00
 F1 C:OSQ1201 0.0 43.2 1.0
C11 C:OSQ1201 1.4 42.5 1.0
F2 C:OSQ1201 2.2 41.7 1.0
C12 C:OSQ1201 2.3 39.9 1.0
C10 C:OSQ1201 2.4 35.1 1.0
N3 C:OSQ1201 2.5 35.6 1.0
N2 C:OSQ1201 2.8 41.3 1.0
C21 C:OSQ1201 2.8 44.1 1.0
C20 C:OSQ1201 3.0 49.0 1.0
C9 C:OSQ1201 3.1 39.0 1.0
O1 C:OSQ1201 3.1 35.4 1.0
CA C:PRO1110 3.1 27.4 1.0
N C:PRO1110 3.3 30.3 1.0
C13 C:OSQ1201 3.4 37.0 1.0
CG C:PRO1110 3.4 31.2 1.0
CB C:PRO1110 3.5 29.4 1.0
C C:LEU1109 3.7 26.8 1.0
C16 C:OSQ1201 3.8 41.9 1.0
O C:LEU1109 3.8 31.9 1.0
CD C:PRO1110 3.9 28.6 1.0
C19 C:OSQ1201 4.0 50.6 1.0
C8 C:OSQ1201 4.2 38.4 1.0
CB C:LEU1109 4.5 36.2 1.0
C15 C:OSQ1201 4.5 39.6 1.0
C C:PRO1110 4.5 27.9 1.0
C14 C:OSQ1201 4.5 41.6 1.0
C17 C:OSQ1201 4.6 49.9 1.0
CA C:LEU1109 4.7 30.3 1.0
C18 C:OSQ1201 4.7 52.4 1.0
O C:HOH1363 4.9 44.6 1.0
O C:PRO1110 4.9 29.2 1.0
C7 C:OSQ1201 4.9 36.2 1.0
NE2 C:GLN1113 5.0 22.5 0.5

Fluorine binding site 10 out of 12 in 6yik

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Fluorine binding site 10 out of 12 in the Crystal Structure of the Crebbp Bromodomain in Complex with A Tetrahydroquinoxaline Ligand


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 10 of Crystal Structure of the Crebbp Bromodomain in Complex with A Tetrahydroquinoxaline Ligand within 5.0Å range:
probe atom residue distance (Å) B Occ
C:F1201

b:41.7
occ:1.00
 F2 C:OSQ1201 0.0 41.7 1.0
C11 C:OSQ1201 1.3 42.5 1.0
F1 C:OSQ1201 2.2 43.2 1.0
C12 C:OSQ1201 2.3 39.9 1.0
C10 C:OSQ1201 2.3 35.1 1.0
N3 C:OSQ1201 2.9 35.6 1.0
C13 C:OSQ1201 3.1 37.0 1.0
N2 C:OSQ1201 3.6 41.3 1.0
O C:LEU1109 3.6 31.9 1.0
O C:HOH1314 3.8 43.5 1.0
C21 C:OSQ1201 4.0 44.1 1.0
C C:LEU1109 4.0 26.8 1.0
O1 C:OSQ1201 4.3 35.4 1.0
CB C:LEU1109 4.4 36.2 1.0
C9 C:OSQ1201 4.4 39.0 1.0
N C:PRO1110 4.4 30.3 1.0
NE2 C:GLN1113 4.4 22.5 0.5
CA C:PRO1110 4.4 27.4 1.0
C20 C:OSQ1201 4.5 49.0 1.0
C14 C:OSQ1201 4.6 41.6 1.0
CA C:LEU1109 4.8 30.3 1.0

Reference:

S.Picaud, M.Brand, K.Tobias, F.Von Delft, C.H.Arrowsmith, A.M.Edwards, C.Bountra, S.Conway, P.Filippakopoulos. Crystal Structure of the Crebbp Bromodomain in Complex with A Tetrahydroquinoxaline Ligand To Be Published.
Page generated: Fri Aug 2 04:42:19 2024

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