Fluorine in PDB 7nwe: Crystal Structure of Human Cytosolic Branched-Chain Aminotransferase (BCAT1) in Complex with Plp and Inhibitor Compound 10

Enzymatic activity of Crystal Structure of Human Cytosolic Branched-Chain Aminotransferase (BCAT1) in Complex with Plp and Inhibitor Compound 10

All present enzymatic activity of Crystal Structure of Human Cytosolic Branched-Chain Aminotransferase (BCAT1) in Complex with Plp and Inhibitor Compound 10:
2.6.1.42;

Protein crystallography data

The structure of Crystal Structure of Human Cytosolic Branched-Chain Aminotransferase (BCAT1) in Complex with Plp and Inhibitor Compound 10, PDB code: 7nwe 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) 47.78 / 2.54
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 66.49, 103.461, 107.749, 90, 90, 90
R / Rfree (%) 21.1 / 24.5

Other elements in 7nwe:

The structure of Crystal Structure of Human Cytosolic Branched-Chain Aminotransferase (BCAT1) in Complex with Plp and Inhibitor Compound 10 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 Inhibitor Compound 10 (pdb code 7nwe). 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 Inhibitor Compound 10, PDB code: 7nwe:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6;

Fluorine binding site 1 out of 6 in 7nwe

Go back to Fluorine Binding Sites List in 7nwe
Fluorine binding site 1 out of 6 in the Crystal Structure of Human Cytosolic Branched-Chain Aminotransferase (BCAT1) in Complex with Plp and Inhibitor Compound 10


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 Inhibitor Compound 10 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F401

b:84.1
occ:1.00
 F27 A:UTE401 0.0 84.1 1.0
C25 A:UTE401 1.3 70.4 1.0
F28 A:UTE401 2.2 65.0 1.0
F26 A:UTE401 2.2 64.6 1.0
C24 A:UTE401 2.4 67.7 1.0
C29 A:UTE401 2.8 67.5 1.0
O B:VAL175 3.5 56.4 1.0
N23 A:UTE401 3.6 60.2 1.0
NE2 A:GLN234 3.7 57.7 1.0
CG A:GLN234 3.9 57.3 1.0
CD A:GLN234 4.0 58.9 1.0
C2 A:UTE401 4.2 65.0 1.0
C21 A:UTE401 4.8 57.6 1.0
C B:VAL175 4.8 53.7 1.0
OE1 A:GLN234 4.8 64.1 1.0
O1 A:UTE401 5.0 65.7 1.0

Fluorine binding site 2 out of 6 in 7nwe

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Fluorine binding site 2 out of 6 in the Crystal Structure of Human Cytosolic Branched-Chain Aminotransferase (BCAT1) in Complex with Plp and Inhibitor Compound 10


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 Inhibitor Compound 10 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F401

b:65.0
occ:1.00
 F28 A:UTE401 0.0 65.0 1.0
C25 A:UTE401 1.3 70.4 1.0
F26 A:UTE401 2.2 64.6 1.0
F27 A:UTE401 2.2 84.1 1.0
C24 A:UTE401 2.3 67.7 1.0
N23 A:UTE401 2.7 60.2 1.0
NE2 A:GLN234 3.1 57.7 1.0
O A:GLN243 3.3 55.4 1.0
NE2 A:GLN244 3.4 61.1 1.0
CD A:GLN234 3.6 58.9 1.0
C29 A:UTE401 3.6 67.5 1.0
OE1 A:GLN244 3.8 62.1 1.0
CD A:GLN244 3.8 59.3 1.0
OE1 A:GLN234 4.0 64.1 1.0
C21 A:UTE401 4.1 57.6 1.0
CG A:GLN234 4.2 57.3 1.0
C A:GLN243 4.6 54.9 1.0
C2 A:UTE401 4.7 65.0 1.0
O22 A:UTE401 4.8 56.4 1.0
N3 A:UTE401 4.9 61.2 1.0
CG A:GLN244 5.0 56.3 1.0

Fluorine binding site 3 out of 6 in 7nwe

Go back to Fluorine Binding Sites List in 7nwe
Fluorine binding site 3 out of 6 in the Crystal Structure of Human Cytosolic Branched-Chain Aminotransferase (BCAT1) in Complex with Plp and Inhibitor Compound 10


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 Inhibitor Compound 10 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F401

b:64.6
occ:1.00
 F26 A:UTE401 0.0 64.6 1.0
C25 A:UTE401 1.3 70.4 1.0
F28 A:UTE401 2.2 65.0 1.0
F27 A:UTE401 2.2 84.1 1.0
C24 A:UTE401 2.3 67.7 1.0
N23 A:UTE401 3.2 60.2 1.0
CD A:GLN234 3.2 58.9 1.0
C29 A:UTE401 3.2 67.5 1.0
CG A:GLN234 3.2 57.3 1.0
NE2 A:GLN234 3.5 57.7 1.0
OE1 A:GLN234 3.5 64.1 1.0
OE1 A:GLN244 4.0 62.1 1.0
O B:VAL175 4.0 56.4 1.0
CB A:GLN234 4.2 55.5 1.0
C21 A:UTE401 4.4 57.6 1.0
C2 A:UTE401 4.4 65.0 1.0
NE2 A:GLN244 4.6 61.1 1.0
CD A:GLN244 4.6 59.3 1.0
O A:GLN243 4.8 55.4 1.0
N3 A:UTE401 4.9 61.2 1.0

Fluorine binding site 4 out of 6 in 7nwe

Go back to Fluorine Binding Sites List in 7nwe
Fluorine binding site 4 out of 6 in the Crystal Structure of Human Cytosolic Branched-Chain Aminotransferase (BCAT1) in Complex with Plp and Inhibitor Compound 10


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 Inhibitor Compound 10 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F401

b:93.8
occ:1.00
 F27 B:UTE401 0.0 93.8 1.0
C25 B:UTE401 1.3 98.0 1.0
F26 B:UTE401 2.2 103.5 1.0
F28 B:UTE401 2.2 98.2 1.0
C24 B:UTE401 2.3 90.9 1.0
N23 B:UTE401 2.9 87.0 1.0
NE2 B:GLN244 3.0 69.4 1.0
NE2 B:GLN234 3.1 67.0 1.0
O B:GLN243 3.3 56.9 1.0
C29 B:UTE401 3.5 80.7 1.0
CD B:GLN234 3.6 64.8 1.0
OE1 B:GLN234 4.1 67.1 1.0
C21 B:UTE401 4.2 86.5 1.0
CG B:GLN234 4.2 58.6 1.0
CD B:GLN244 4.2 63.1 1.0
C B:GLN243 4.6 59.7 1.0
C2 B:UTE401 4.6 74.4 1.0
O A:VAL175 4.7 55.8 1.0
OE1 B:GLN244 4.8 60.5 1.0
N3 B:UTE401 4.9 81.6 1.0
O22 B:UTE401 5.0 84.8 1.0

Fluorine binding site 5 out of 6 in 7nwe

Go back to Fluorine Binding Sites List in 7nwe
Fluorine binding site 5 out of 6 in the Crystal Structure of Human Cytosolic Branched-Chain Aminotransferase (BCAT1) in Complex with Plp and Inhibitor Compound 10


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 Inhibitor Compound 10 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F401

b:98.2
occ:1.00
 F28 B:UTE401 0.0 98.2 1.0
C25 B:UTE401 1.3 98.0 1.0
F26 B:UTE401 2.2 103.5 1.0
F27 B:UTE401 2.2 93.8 1.0
C24 B:UTE401 2.3 90.9 1.0
N23 B:UTE401 2.9 87.0 1.0
NE2 B:GLN244 3.1 69.4 1.0
CD B:GLN234 3.1 64.8 1.0
OE1 B:GLN234 3.1 67.1 1.0
C29 B:UTE401 3.4 80.7 1.0
NE2 B:GLN234 3.4 67.0 1.0
CG B:GLN234 3.5 58.6 1.0
CD B:GLN244 3.9 63.1 1.0
OE1 B:GLN244 4.0 60.5 1.0
O B:GLN243 4.2 56.9 1.0
O A:VAL175 4.2 55.8 1.0
C21 B:UTE401 4.2 86.5 1.0
CB B:GLN234 4.5 54.4 1.0
C2 B:UTE401 4.5 74.4 1.0
N3 B:UTE401 4.9 81.6 1.0

Fluorine binding site 6 out of 6 in 7nwe

Go back to Fluorine Binding Sites List in 7nwe
Fluorine binding site 6 out of 6 in the Crystal Structure of Human Cytosolic Branched-Chain Aminotransferase (BCAT1) in Complex with Plp and Inhibitor Compound 10


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 Inhibitor Compound 10 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F401

b:103.5
occ:1.00
 F26 B:UTE401 0.0 103.5 1.0
C25 B:UTE401 1.3 98.0 1.0
F27 B:UTE401 2.2 93.8 1.0
F28 B:UTE401 2.2 98.2 1.0
C24 B:UTE401 2.4 90.9 1.0
O A:VAL175 2.6 55.8 1.0
C29 B:UTE401 2.8 80.7 1.0
CG B:GLN234 3.4 58.6 1.0
CD B:GLN234 3.6 64.8 1.0
NE2 B:GLN234 3.6 67.0 1.0
N23 B:UTE401 3.7 87.0 1.0
C A:VAL175 3.8 53.5 1.0
C2 B:UTE401 4.2 74.4 1.0
OE1 B:GLN234 4.3 67.1 1.0
CB B:GLN234 4.6 54.4 1.0
CB A:VAL175 4.7 52.9 1.0
NE2 B:GLN244 4.7 69.4 1.0
CA A:VAL175 4.7 50.6 1.0
N A:LYS176 4.7 57.1 1.0
CA A:LYS176 4.8 60.5 1.0
C21 B:UTE401 4.8 86.5 1.0
O1 B:UTE401 4.9 68.6 1.0
CB A:LYS176 4.9 68.2 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: Fri Aug 2 10:18:03 2024

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