Fluorine in PDB 7nwm: Crystal Structure of Human Cytosolic Branched-Chain Aminotransferase (BCAT1) in Complex with Plp and Inhibitor Compound 12

Enzymatic activity of Crystal Structure of Human Cytosolic Branched-Chain Aminotransferase (BCAT1) in Complex with Plp and Inhibitor Compound 12

All present enzymatic activity of Crystal Structure of Human Cytosolic Branched-Chain Aminotransferase (BCAT1) in Complex with Plp and Inhibitor Compound 12:
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 12, PDB code: 7nwm 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) 47.84 / 2.15
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 66.3, 103.839, 107.816, 90, 90, 90
R / Rfree (%) 21.8 / 27.3

Other elements in 7nwm:

The structure of Crystal Structure of Human Cytosolic Branched-Chain Aminotransferase (BCAT1) in Complex with Plp and Inhibitor Compound 12 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 12 (pdb code 7nwm). 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 12, PDB code: 7nwm:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6;

Fluorine binding site 1 out of 6 in 7nwm

Go back to Fluorine Binding Sites List in 7nwm
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 12


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 12 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F401

b:66.8
occ:1.00
 F27 A:UTN401 0.0 66.8 1.0
C25 A:UTN401 1.3 65.1 1.0
F26 A:UTN401 2.2 54.4 1.0
F28 A:UTN401 2.2 63.6 1.0
C24 A:UTN401 2.4 62.8 1.0
C29 A:UTN401 2.8 65.1 1.0
O B:VAL175 3.3 59.5 1.0
O A:HOH537 3.3 52.1 1.0
CG A:GLN234 3.3 45.0 1.0
CD A:GLN234 3.5 48.0 1.0
NE2 A:GLN234 3.5 48.7 1.0
N23 A:UTN401 3.6 64.1 1.0
C2 A:UTN401 4.1 69.3 1.0
OE1 A:GLN234 4.2 52.5 1.0
C B:VAL175 4.5 54.2 1.0
CB A:GLN234 4.5 46.6 1.0
C21 A:UTN401 4.8 72.4 1.0
O1 A:UTN401 4.9 63.4 1.0
N3 A:UTN401 5.0 72.6 1.0

Fluorine binding site 2 out of 6 in 7nwm

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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 12


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 12 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F401

b:63.6
occ:1.00
 F28 A:UTN401 0.0 63.6 1.0
C25 A:UTN401 1.3 65.1 1.0
F26 A:UTN401 2.2 54.4 1.0
F27 A:UTN401 2.2 66.8 1.0
C24 A:UTN401 2.3 62.8 1.0
N23 A:UTN401 2.9 64.1 1.0
NE2 A:GLN234 3.2 48.7 1.0
O A:HOH537 3.3 52.1 1.0
NE2 A:GLN244 3.4 67.5 1.0
O A:HOH512 3.4 64.9 1.0
O A:GLN243 3.4 55.6 1.0
C29 A:UTN401 3.4 65.1 1.0
CD A:GLN234 3.7 48.0 1.0
CD A:GLN244 3.9 61.8 1.0
OE1 A:GLN244 4.1 66.6 1.0
OE1 A:GLN234 4.2 52.5 1.0
C21 A:UTN401 4.2 72.4 1.0
CG A:GLN234 4.4 45.0 1.0
C2 A:UTN401 4.6 69.3 1.0
C A:GLN243 4.7 54.9 1.0
N3 A:UTN401 4.9 72.6 1.0
CG A:GLN244 5.0 56.1 1.0

Fluorine binding site 3 out of 6 in 7nwm

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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 12


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 12 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F401

b:54.4
occ:1.00
 F26 A:UTN401 0.0 54.4 1.0
C25 A:UTN401 1.3 65.1 1.0
F27 A:UTN401 2.2 66.8 1.0
F28 A:UTN401 2.2 63.6 1.0
C24 A:UTN401 2.4 62.8 1.0
N23 A:UTN401 3.0 64.1 1.0
OE1 A:GLN244 3.0 66.6 1.0
CD A:GLN234 3.1 48.0 1.0
OE1 A:GLN234 3.1 52.5 1.0
NE2 A:GLN234 3.4 48.7 1.0
C29 A:UTN401 3.5 65.1 1.0
CG A:GLN234 3.6 45.0 1.0
CD A:GLN244 3.6 61.8 1.0
NE2 A:GLN244 3.6 67.5 1.0
O A:GLN243 4.1 55.6 1.0
C21 A:UTN401 4.3 72.4 1.0
CB A:GLN234 4.4 46.6 1.0
O A:HOH537 4.5 52.1 1.0
C2 A:UTN401 4.6 69.3 1.0
CG A:GLN244 4.8 56.1 1.0
CA A:GLN244 4.9 49.3 1.0
O B:VAL175 4.9 59.5 1.0
N3 A:UTN401 5.0 72.6 1.0

Fluorine binding site 4 out of 6 in 7nwm

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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 12


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 12 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F401

b:82.6
occ:0.70
 F27 B:UTN401 0.0 82.6 0.7
C25 B:UTN401 1.3 83.3 0.7
F28 B:UTN401 2.2 95.9 0.7
F26 B:UTN401 2.2 89.3 0.7
C24 B:UTN401 2.4 66.0 0.7
O A:VAL175 2.8 46.4 1.0
C29 B:UTN401 2.8 59.2 0.7
NE2 B:GLN234 3.2 72.5 1.0
CD B:GLN234 3.3 71.8 1.0
CG B:GLN234 3.4 63.0 1.0
N23 B:UTN401 3.6 61.5 0.7
OE1 B:GLN234 4.0 79.0 1.0
C A:VAL175 4.1 49.5 1.0
C2 B:UTN401 4.2 53.3 0.7
O B:GLN243 4.5 72.6 1.0
CB B:GLN234 4.7 53.2 1.0
C21 B:UTN401 4.8 71.8 0.7
OE1 B:GLN244 4.8 94.9 1.0
CB A:VAL175 4.9 48.5 1.0
CA A:VAL175 5.0 49.3 1.0
O1 B:UTN401 5.0 43.1 0.7
CA A:LYS176 5.0 55.3 1.0
N A:LYS176 5.0 54.7 1.0
N3 B:UTN401 5.0 59.7 0.7

Fluorine binding site 5 out of 6 in 7nwm

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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 12


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 12 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F401

b:95.9
occ:0.70
 F28 B:UTN401 0.0 95.9 0.7
C25 B:UTN401 1.3 83.3 0.7
F26 B:UTN401 2.2 89.3 0.7
F27 B:UTN401 2.2 82.6 0.7
C24 B:UTN401 2.3 66.0 0.7
O B:GLN243 2.7 72.6 1.0
N23 B:UTN401 2.7 61.5 0.7
NE2 B:GLN234 2.9 72.5 1.0
CD B:GLN234 3.3 71.8 1.0
OE1 B:GLN244 3.3 94.9 1.0
OE1 B:GLN234 3.5 79.0 1.0
C29 B:UTN401 3.6 59.2 0.7
CD B:GLN244 3.6 78.5 1.0
C B:GLN243 3.9 74.2 1.0
C21 B:UTN401 4.1 71.8 0.7
CG B:GLN244 4.1 69.6 1.0
CG B:GLN234 4.2 63.0 1.0
NE2 B:GLN244 4.2 77.9 1.0
CA B:GLN244 4.5 61.3 1.0
N B:GLN244 4.6 70.6 1.0
C2 B:UTN401 4.7 53.3 0.7
O22 B:UTN401 4.8 83.2 0.7
O A:VAL175 4.9 46.4 1.0
N3 B:UTN401 4.9 59.7 0.7
CB B:GLN244 4.9 62.8 1.0
CA B:GLN243 5.0 75.0 1.0

Fluorine binding site 6 out of 6 in 7nwm

Go back to Fluorine Binding Sites List in 7nwm
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 12


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 12 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F401

b:89.3
occ:0.70
 F26 B:UTN401 0.0 89.3 0.7
C25 B:UTN401 1.3 83.3 0.7
F28 B:UTN401 2.2 95.9 0.7
F27 B:UTN401 2.2 82.6 0.7
C24 B:UTN401 2.3 66.0 0.7
CD B:GLN234 3.0 71.8 1.0
OE1 B:GLN244 3.0 94.9 1.0
OE1 B:GLN234 3.0 79.0 1.0
N23 B:UTN401 3.1 61.5 0.7
C29 B:UTN401 3.2 59.2 0.7
CG B:GLN234 3.4 63.0 1.0
NE2 B:GLN234 3.4 72.5 1.0
O A:VAL175 3.9 46.4 1.0
CD B:GLN244 3.9 78.5 1.0
CB B:GLN234 4.2 53.2 1.0
O B:GLN243 4.3 72.6 1.0
C21 B:UTN401 4.4 71.8 0.7
C2 B:UTN401 4.4 53.3 0.7
NE2 B:GLN244 4.4 77.9 1.0
CB A:VAL175 4.7 48.5 1.0
CG1 A:VAL175 4.8 48.3 1.0
CG B:GLN244 4.8 69.6 1.0
N3 B:UTN401 4.9 59.7 0.7
C A:VAL175 4.9 49.5 1.0
CA B:GLN244 5.0 61.3 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 10:19:24 2024

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