Fluorine in PDB 7ny2: Crystal Structure of Human Cytosolic Branched-Chain Aminotransferase (BCAT1) in Complex with Plp and Small Molecule Inhibitor Compound 35

Enzymatic activity of Crystal Structure of Human Cytosolic Branched-Chain Aminotransferase (BCAT1) in Complex with Plp and Small Molecule Inhibitor Compound 35

All present enzymatic activity of Crystal Structure of Human Cytosolic Branched-Chain Aminotransferase (BCAT1) in Complex with Plp and Small Molecule Inhibitor Compound 35:
2.6.1.42;

Protein crystallography data

The structure of Crystal Structure of Human Cytosolic Branched-Chain Aminotransferase (BCAT1) in Complex with Plp and Small Molecule Inhibitor Compound 35, PDB code: 7ny2 was solved by R.C.Hillig, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 47.42 / 2.31
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 67.459, 104.964, 110.693, 90, 90, 90
R / Rfree (%) 20.6 / 27.2

Other elements in 7ny2:

The structure of Crystal Structure of Human Cytosolic Branched-Chain Aminotransferase (BCAT1) in Complex with Plp and Small Molecule Inhibitor Compound 35 also contains other interesting chemical elements:

Magnesium (Mg) 1 atom

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Crystal Structure of Human Cytosolic Branched-Chain Aminotransferase (BCAT1) in Complex with Plp and Small Molecule Inhibitor Compound 35 (pdb code 7ny2). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 6 binding sites of Fluorine where determined in the Crystal Structure of Human Cytosolic Branched-Chain Aminotransferase (BCAT1) in Complex with Plp and Small Molecule Inhibitor Compound 35, PDB code: 7ny2:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6;

Fluorine binding site 1 out of 6 in 7ny2

Go back to Fluorine Binding Sites List in 7ny2
Fluorine binding site 1 out of 6 in the Crystal Structure of Human Cytosolic Branched-Chain Aminotransferase (BCAT1) in Complex with Plp and Small Molecule Inhibitor Compound 35


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 Human Cytosolic Branched-Chain Aminotransferase (BCAT1) in Complex with Plp and Small Molecule Inhibitor Compound 35 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F401

b:26.6
occ:1.00
 F31 A:UUQ401 0.0 26.6 1.0
C29 A:UUQ401 1.3 28.9 1.0
F30 A:UUQ401 2.2 29.8 1.0
F32 A:UUQ401 2.2 26.5 1.0
C28 A:UUQ401 2.4 30.4 1.0
C27 A:UUQ401 2.8 31.4 1.0
O B:HOH506 3.3 30.9 1.0
NE2 A:GLN234 3.4 26.0 1.0
CD A:GLN234 3.4 24.5 1.0
O B:VAL175 3.5 28.8 1.0
CG A:GLN234 3.5 24.6 1.0
N23 A:UUQ401 3.6 27.8 1.0
O A:HOH630 3.7 33.1 1.0
OE1 A:GLN234 4.0 23.8 1.0
C25 A:UUQ401 4.2 34.4 1.0
CB A:GLN234 4.6 25.3 1.0
C B:VAL175 4.7 30.4 1.0
C22 A:UUQ401 4.8 31.0 1.0
O26 A:UUQ401 5.0 33.4 1.0

Fluorine binding site 2 out of 6 in 7ny2

Go back to Fluorine Binding Sites List in 7ny2
Fluorine binding site 2 out of 6 in the Crystal Structure of Human Cytosolic Branched-Chain Aminotransferase (BCAT1) in Complex with Plp and Small Molecule Inhibitor Compound 35


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 Human Cytosolic Branched-Chain Aminotransferase (BCAT1) in Complex with Plp and Small Molecule Inhibitor Compound 35 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F401

b:26.5
occ:1.00
 F32 A:UUQ401 0.0 26.5 1.0
C29 A:UUQ401 1.3 28.9 1.0
F31 A:UUQ401 2.2 26.6 1.0
F30 A:UUQ401 2.2 29.8 1.0
C28 A:UUQ401 2.3 30.4 1.0
N23 A:UUQ401 2.9 27.8 1.0
OE1 A:GLN244 3.1 35.3 1.0
OE1 A:GLN234 3.2 23.8 1.0
CD A:GLN234 3.3 24.5 1.0
O A:HOH519 3.3 19.4 1.0
NE2 A:GLN234 3.3 26.0 1.0
NE2 A:GLN244 3.3 39.4 1.0
CD A:GLN244 3.5 33.0 1.0
C27 A:UUQ401 3.5 31.4 1.0
CG A:GLN234 4.1 24.6 1.0
O A:GLN243 4.1 29.6 1.0
C22 A:UUQ401 4.2 31.0 1.0
C25 A:UUQ401 4.6 34.4 1.0
O B:HOH506 4.7 30.9 1.0
CG A:GLN244 4.7 29.8 1.0
N12 A:UUQ401 4.9 32.6 1.0
O24 A:UUQ401 4.9 39.4 1.0
CB A:GLN234 4.9 25.3 1.0
CA A:GLN244 5.0 28.5 1.0

Fluorine binding site 3 out of 6 in 7ny2

Go back to Fluorine Binding Sites List in 7ny2
Fluorine binding site 3 out of 6 in the Crystal Structure of Human Cytosolic Branched-Chain Aminotransferase (BCAT1) in Complex with Plp and Small Molecule Inhibitor Compound 35


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 Human Cytosolic Branched-Chain Aminotransferase (BCAT1) in Complex with Plp and Small Molecule Inhibitor Compound 35 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F401

b:29.8
occ:1.00
 F30 A:UUQ401 0.0 29.8 1.0
C29 A:UUQ401 1.3 28.9 1.0
F31 A:UUQ401 2.2 26.6 1.0
F32 A:UUQ401 2.2 26.5 1.0
C28 A:UUQ401 2.3 30.4 1.0
N23 A:UUQ401 2.8 27.8 1.0
NE2 A:GLN234 3.2 26.0 1.0
C27 A:UUQ401 3.4 31.4 1.0
NE2 A:GLN244 3.5 39.4 1.0
O A:GLN243 3.7 29.6 1.0
CD A:GLN234 3.9 24.5 1.0
O A:HOH630 4.0 33.1 1.0
C22 A:UUQ401 4.1 31.0 1.0
CD A:GLN244 4.2 33.0 1.0
OE1 A:GLN234 4.4 23.8 1.0
OE1 A:GLN244 4.4 35.3 1.0
C25 A:UUQ401 4.5 34.4 1.0
CG A:GLN234 4.6 24.6 1.0
N12 A:UUQ401 4.8 32.6 1.0
O24 A:UUQ401 4.9 39.4 1.0
C A:GLN243 5.0 29.1 1.0

Fluorine binding site 4 out of 6 in 7ny2

Go back to Fluorine Binding Sites List in 7ny2
Fluorine binding site 4 out of 6 in the Crystal Structure of Human Cytosolic Branched-Chain Aminotransferase (BCAT1) in Complex with Plp and Small Molecule Inhibitor Compound 35


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 Human Cytosolic Branched-Chain Aminotransferase (BCAT1) in Complex with Plp and Small Molecule Inhibitor Compound 35 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F401

b:27.7
occ:1.00
 F31 B:UUQ401 0.0 27.7 1.0
C29 B:UUQ401 1.3 32.4 1.0
F32 B:UUQ401 2.1 31.2 1.0
F30 B:UUQ401 2.1 37.4 1.0
C28 B:UUQ401 2.3 40.7 1.0
N23 B:UUQ401 2.9 39.5 1.0
NE2 B:GLN244 3.3 23.0 1.0
C27 B:UUQ401 3.4 32.4 1.0
O B:HOH585 3.4 38.4 1.0
NE2 B:GLN234 3.5 30.3 1.0
O B:HOH597 3.6 43.2 1.0
O B:GLN243 3.6 29.7 1.0
CD B:GLN244 4.0 24.5 1.0
C22 B:UUQ401 4.1 42.8 1.0
CD B:GLN234 4.2 29.9 1.0
OE1 B:GLN244 4.3 27.0 1.0
C25 B:UUQ401 4.5 39.8 1.0
OE1 B:GLN234 4.7 32.4 1.0
C B:GLN243 4.8 29.6 1.0
N12 B:UUQ401 4.8 47.8 1.0
O24 B:UUQ401 4.9 32.1 1.0

Fluorine binding site 5 out of 6 in 7ny2

Go back to Fluorine Binding Sites List in 7ny2
Fluorine binding site 5 out of 6 in the Crystal Structure of Human Cytosolic Branched-Chain Aminotransferase (BCAT1) in Complex with Plp and Small Molecule Inhibitor Compound 35


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 Human Cytosolic Branched-Chain Aminotransferase (BCAT1) in Complex with Plp and Small Molecule Inhibitor Compound 35 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F401

b:31.2
occ:1.00
 F32 B:UUQ401 0.0 31.2 1.0
C29 B:UUQ401 1.3 32.4 1.0
F30 B:UUQ401 2.1 37.4 1.0
F31 B:UUQ401 2.1 27.7 1.0
C28 B:UUQ401 2.4 40.7 1.0
C27 B:UUQ401 2.8 32.4 1.0
NE2 B:GLN234 3.3 30.3 1.0
O B:HOH597 3.3 43.2 1.0
O A:VAL175 3.4 24.7 1.0
CD B:GLN234 3.6 29.9 1.0
N23 B:UUQ401 3.6 39.5 1.0
CG B:GLN234 3.8 29.2 1.0
C25 B:UUQ401 4.2 39.8 1.0
OE1 B:GLN234 4.3 32.4 1.0
C A:VAL175 4.6 25.1 1.0
C22 B:UUQ401 4.8 42.8 1.0
NE2 B:GLN244 5.0 23.0 1.0
O26 B:UUQ401 5.0 33.4 1.0
CB A:LYS176 5.0 39.9 1.0

Fluorine binding site 6 out of 6 in 7ny2

Go back to Fluorine Binding Sites List in 7ny2
Fluorine binding site 6 out of 6 in the Crystal Structure of Human Cytosolic Branched-Chain Aminotransferase (BCAT1) in Complex with Plp and Small Molecule Inhibitor Compound 35


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 Human Cytosolic Branched-Chain Aminotransferase (BCAT1) in Complex with Plp and Small Molecule Inhibitor Compound 35 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F401

b:37.4
occ:1.00
 F30 B:UUQ401 0.0 37.4 1.0
C29 B:UUQ401 1.3 32.4 1.0
F32 B:UUQ401 2.1 31.2 1.0
F31 B:UUQ401 2.1 27.7 1.0
C28 B:UUQ401 2.4 40.7 1.0
N23 B:UUQ401 2.9 39.5 1.0
OE1 B:GLN244 3.0 27.0 1.0
NE2 B:GLN234 3.2 30.3 1.0
O B:HOH505 3.3 16.3 1.0
CD B:GLN234 3.3 29.9 1.0
NE2 B:GLN244 3.4 23.0 1.0
OE1 B:GLN234 3.4 32.4 1.0
CD B:GLN244 3.4 24.5 1.0
C27 B:UUQ401 3.5 32.4 1.0
O B:GLN243 4.0 29.7 1.0
CG B:GLN234 4.2 29.2 1.0
C22 B:UUQ401 4.2 42.8 1.0
O B:HOH597 4.6 43.2 1.0
C25 B:UUQ401 4.7 39.8 1.0
CG B:GLN244 4.7 25.0 1.0
O A:VAL175 4.8 24.7 1.0
N12 B:UUQ401 5.0 47.8 1.0
O24 B:UUQ401 5.0 32.1 1.0
CA B:GLN244 5.0 26.2 1.0

Reference:

J.Gunther, R.C.Hillig, K.Zimmermann, S.Kaulfuss, C.Lemos, D.Nguyen, H.Rehwinkel, M.Habgood, C.Lechner, R.Neuhaus, U.Ganzer, M.Drewes, J.Chai, L.Bouche. Bay-069, A Novel (Trifluoromethyl)Pyrimidinedione-Based BCAT1/2 Inhibitor and Chemical Probe. J.Med.Chem. V. 65 14366 2022.
ISSN: ISSN 0022-2623
PubMed: 36261130
DOI: 10.1021/ACS.JMEDCHEM.2C00441
Page generated: Wed Apr 5 00:22:18 2023

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