Fluorine in PDB 7nwc: Crystal Structure of Human Cytosolic Branched-Chain Aminotransferase (BCAT1) in Complex with Plp and Inhibitor Compound 2

Enzymatic activity of Crystal Structure of Human Cytosolic Branched-Chain Aminotransferase (BCAT1) in Complex with Plp and Inhibitor Compound 2

All present enzymatic activity of Crystal Structure of Human Cytosolic Branched-Chain Aminotransferase (BCAT1) in Complex with Plp and Inhibitor Compound 2:
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 2, PDB code: 7nwc 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) 45.24 / 2.38
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 81.069, 110.431, 107.043, 90, 103.2, 90
R / Rfree (%) 22.1 / 26.3

Other elements in 7nwc:

The structure of Crystal Structure of Human Cytosolic Branched-Chain Aminotransferase (BCAT1) in Complex with Plp and Inhibitor Compound 2 also contains other interesting chemical elements:

Chlorine (Cl) 4 atoms

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 Human Cytosolic Branched-Chain Aminotransferase (BCAT1) in Complex with Plp and Inhibitor Compound 2 (pdb code 7nwc). 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 Human Cytosolic Branched-Chain Aminotransferase (BCAT1) in Complex with Plp and Inhibitor Compound 2, PDB code: 7nwc:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Fluorine binding site 1 out of 12 in 7nwc

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Fluorine binding site 1 out of 12 in the Crystal Structure of Human Cytosolic Branched-Chain Aminotransferase (BCAT1) in Complex with Plp and Inhibitor Compound 2


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

b:58.9
occ:1.00
 F22 A:UTQ401 0.0 58.9 1.0
C19 A:UTQ401 1.3 57.1 1.0
F21 A:UTQ401 2.1 73.3 1.0
F23 A:UTQ401 2.2 61.4 1.0
C17 A:UTQ401 2.3 48.0 1.0
C10 A:UTQ401 2.8 48.8 1.0
OH B:TYR90 3.5 33.5 1.0
N12 A:UTQ401 3.6 42.8 1.0
NH2 A:ARG163 3.7 27.8 1.0
CE2 A:PHE95 3.8 21.5 1.0
CE1 B:TYR90 3.9 28.9 1.0
CG2 B:VAL175 3.9 34.0 1.0
CZ A:PHE95 4.1 19.1 1.0
CZ B:TYR90 4.1 30.6 1.0
C5 A:UTQ401 4.1 48.9 1.0
OH A:TYR161 4.4 29.5 1.0
C6 A:UTQ401 4.7 43.4 1.0
CG2 A:THR260 4.8 34.8 1.0
CZ A:ARG163 4.8 29.0 1.0
CD2 A:PHE95 4.8 22.4 1.0
N2 A:UTQ401 4.9 44.0 1.0
O11 A:UTQ401 4.9 43.1 1.0
O B:LEU173 5.0 34.8 1.0

Fluorine binding site 2 out of 12 in 7nwc

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Fluorine binding site 2 out of 12 in the Crystal Structure of Human Cytosolic Branched-Chain Aminotransferase (BCAT1) in Complex with Plp and Inhibitor Compound 2


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

b:61.4
occ:1.00
 F23 A:UTQ401 0.0 61.4 1.0
C19 A:UTQ401 1.3 57.1 1.0
F22 A:UTQ401 2.2 58.9 1.0
F21 A:UTQ401 2.2 73.3 1.0
C17 A:UTQ401 2.3 48.0 1.0
OH A:TYR161 2.7 29.5 1.0
C10 A:UTQ401 3.1 48.8 1.0
N12 A:UTQ401 3.2 42.8 1.0
NH2 A:ARG163 3.4 27.8 1.0
CZ A:TYR161 3.7 25.9 1.0
O A:HOH604 4.3 40.0 1.0
C5 A:UTQ401 4.3 48.9 1.0
CZ A:PHE49 4.3 41.5 1.0
CE1 A:TYR161 4.3 26.6 1.0
C6 A:UTQ401 4.5 43.4 1.0
CE2 A:TYR161 4.5 23.4 1.0
CE2 A:PHE95 4.5 21.5 1.0
OH B:TYR90 4.6 33.5 1.0
CE2 A:PHE49 4.7 40.0 1.0
CZ A:ARG163 4.7 29.0 1.0
O A:HOH527 4.8 25.0 1.0
N2 A:UTQ401 4.9 44.0 1.0

Fluorine binding site 3 out of 12 in 7nwc

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Fluorine binding site 3 out of 12 in the Crystal Structure of Human Cytosolic Branched-Chain Aminotransferase (BCAT1) in Complex with Plp and Inhibitor Compound 2


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

b:73.3
occ:1.00
 F21 A:UTQ401 0.0 73.3 1.0
C19 A:UTQ401 1.3 57.1 1.0
F22 A:UTQ401 2.1 58.9 1.0
F23 A:UTQ401 2.2 61.4 1.0
C17 A:UTQ401 2.4 48.0 1.0
N12 A:UTQ401 2.8 42.8 1.0
O A:HOH604 3.2 40.0 1.0
C10 A:UTQ401 3.6 48.8 1.0
C4A A:PLP402 4.0 28.4 1.0
NZ A:LYS222 4.1 23.9 1.0
C6 A:UTQ401 4.2 43.4 1.0
CE A:LYS222 4.2 22.8 1.0
CB A:THR260 4.3 34.1 1.0
O A:THR260 4.4 28.8 1.0
CE2 A:PHE95 4.5 21.5 1.0
CG2 A:THR260 4.5 34.8 1.0
O3 A:PLP402 4.5 26.6 1.0
OH A:TYR161 4.6 29.5 1.0
O A:HOH527 4.6 25.0 1.0
C4 A:PLP402 4.6 25.2 1.0
C5 A:UTQ401 4.7 48.9 1.0
CZ A:PHE95 4.8 19.1 1.0
C3 A:PLP402 4.9 22.6 1.0
O13 A:UTQ401 4.9 56.1 1.0
N2 A:UTQ401 4.9 44.0 1.0
NH2 A:ARG163 5.0 27.8 1.0
OG1 A:THR260 5.0 38.6 1.0

Fluorine binding site 4 out of 12 in 7nwc

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Fluorine binding site 4 out of 12 in the Crystal Structure of Human Cytosolic Branched-Chain Aminotransferase (BCAT1) in Complex with Plp and Inhibitor Compound 2


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

b:75.5
occ:1.00
 F22 B:UTQ401 0.0 75.5 1.0
C19 B:UTQ401 1.3 63.4 1.0
F21 B:UTQ401 2.2 61.0 1.0
F23 B:UTQ401 2.2 70.2 1.0
C17 B:UTQ401 2.3 53.1 1.0
N12 B:UTQ401 2.8 45.2 1.0
NH2 B:ARG163 2.8 30.4 1.0
OH B:TYR161 3.3 27.8 1.0
OH A:TYR90 3.4 28.6 1.0
C10 B:UTQ401 3.6 53.8 1.0
O B:HOH595 3.9 44.4 1.0
CZ B:ARG163 4.1 27.2 1.0
C6 B:UTQ401 4.2 47.8 1.0
CZ B:TYR161 4.2 29.0 1.0
CE2 B:PHE49 4.2 41.3 1.0
CE2 B:PHE95 4.3 28.1 1.0
CZ B:PHE49 4.3 44.7 1.0
O A:LEU173 4.4 36.4 1.0
CZ A:TYR90 4.4 24.9 1.0
CE2 B:TYR161 4.6 25.0 1.0
CE1 A:TYR90 4.7 25.3 1.0
C5 B:UTQ401 4.7 54.7 1.0
NH1 B:ARG163 4.7 28.1 1.0
CG2 A:VAL175 4.7 50.4 1.0
CZ B:PHE95 4.9 29.4 1.0
O13 B:UTQ401 5.0 39.2 1.0
N2 B:UTQ401 5.0 53.2 1.0

Fluorine binding site 5 out of 12 in 7nwc

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Fluorine binding site 5 out of 12 in the Crystal Structure of Human Cytosolic Branched-Chain Aminotransferase (BCAT1) in Complex with Plp and Inhibitor Compound 2


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

b:70.2
occ:1.00
 F23 B:UTQ401 0.0 70.2 1.0
C19 B:UTQ401 1.3 63.4 1.0
F21 B:UTQ401 2.2 61.0 1.0
F22 B:UTQ401 2.2 75.5 1.0
C17 B:UTQ401 2.4 53.1 1.0
O B:HOH595 2.5 44.4 1.0
C10 B:UTQ401 2.8 53.8 1.0
O B:HOH625 3.1 46.5 1.0
N12 B:UTQ401 3.7 45.2 1.0
OH B:TYR161 3.8 27.8 1.0
C5 B:UTQ401 4.2 54.7 1.0
C4A B:PLP402 4.5 32.7 1.0
NH2 B:ARG163 4.5 30.4 1.0
CE B:LYS222 4.6 33.7 1.0
NZ B:LYS222 4.6 32.5 1.0
CE2 B:PHE95 4.7 28.1 1.0
C6 B:UTQ401 4.8 47.8 1.0
CZ B:TYR161 4.8 29.0 1.0
CB B:THR260 4.9 42.1 1.0
O11 B:UTQ401 4.9 60.4 1.0
O B:THR260 5.0 35.0 1.0

Fluorine binding site 6 out of 12 in 7nwc

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Fluorine binding site 6 out of 12 in the Crystal Structure of Human Cytosolic Branched-Chain Aminotransferase (BCAT1) in Complex with Plp and Inhibitor Compound 2


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

b:61.0
occ:1.00
 F21 B:UTQ401 0.0 61.0 1.0
C19 B:UTQ401 1.3 63.4 1.0
F23 B:UTQ401 2.2 70.2 1.0
F22 B:UTQ401 2.2 75.5 1.0
C17 B:UTQ401 2.4 53.1 1.0
N12 B:UTQ401 3.1 45.2 1.0
C10 B:UTQ401 3.3 53.8 1.0
CG2 A:VAL175 3.9 50.4 1.0
CG2 B:THR260 4.0 43.2 1.0
CE2 B:PHE95 4.1 28.1 1.0
OH A:TYR90 4.1 28.6 1.0
CZ B:PHE95 4.2 29.4 1.0
CB B:THR260 4.3 42.1 1.0
CE1 A:TYR90 4.3 25.3 1.0
C6 B:UTQ401 4.4 47.8 1.0
NH2 B:ARG163 4.4 30.4 1.0
C5 B:UTQ401 4.5 54.7 1.0
O B:HOH595 4.6 44.4 1.0
CZ A:TYR90 4.6 24.9 1.0
CE2 B:TYR227 4.6 46.4 1.0
O B:HOH625 4.7 46.5 1.0
OG1 B:THR260 4.9 46.1 1.0
CD2 B:TYR227 4.9 34.4 1.0
N2 B:UTQ401 5.0 53.2 1.0

Fluorine binding site 7 out of 12 in 7nwc

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Fluorine binding site 7 out of 12 in the Crystal Structure of Human Cytosolic Branched-Chain Aminotransferase (BCAT1) in Complex with Plp and Inhibitor Compound 2


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 Human Cytosolic Branched-Chain Aminotransferase (BCAT1) in Complex with Plp and Inhibitor Compound 2 within 5.0Å range:
probe atom residue distance (Å) B Occ
C:F401

b:69.9
occ:1.00
 F22 C:UTQ401 0.0 69.9 1.0
C19 C:UTQ401 1.3 50.3 1.0
F23 C:UTQ401 2.2 43.4 1.0
F21 C:UTQ401 2.2 63.3 1.0
C17 C:UTQ401 2.3 44.3 1.0
O C:HOH564 2.5 35.0 1.0
C10 C:UTQ401 2.8 47.2 1.0
O C:HOH607 3.1 43.3 1.0
OH C:TYR161 3.5 23.8 1.0
N12 C:UTQ401 3.5 51.9 1.0
C5 C:UTQ401 4.2 51.4 1.0
NH2 C:ARG163 4.4 27.2 1.0
CZ C:TYR161 4.4 24.6 1.0
CB C:ALA334 4.5 34.9 1.0
CZ C:PHE49 4.6 39.7 1.0
C6 C:UTQ401 4.7 53.3 1.0
C4A C:PLP402 4.7 41.0 1.0
CE1 C:TYR161 4.8 24.7 1.0
N2 C:UTQ401 4.9 51.5 1.0
CE2 C:PHE49 4.9 36.3 1.0
O11 C:UTQ401 4.9 57.9 1.0

Fluorine binding site 8 out of 12 in 7nwc

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Fluorine binding site 8 out of 12 in the Crystal Structure of Human Cytosolic Branched-Chain Aminotransferase (BCAT1) in Complex with Plp and Inhibitor Compound 2


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 Human Cytosolic Branched-Chain Aminotransferase (BCAT1) in Complex with Plp and Inhibitor Compound 2 within 5.0Å range:
probe atom residue distance (Å) B Occ
C:F401

b:43.4
occ:1.00
 F23 C:UTQ401 0.0 43.4 1.0
C19 C:UTQ401 1.3 50.3 1.0
F21 C:UTQ401 2.1 63.3 1.0
F22 C:UTQ401 2.2 69.9 1.0
C17 C:UTQ401 2.4 44.3 1.0
C10 C:UTQ401 3.2 47.2 1.0
N12 C:UTQ401 3.3 51.9 1.0
O C:HOH607 4.0 43.3 1.0
CG2 C:THR260 4.1 56.5 1.0
CB C:THR260 4.1 50.3 1.0
CG2 D:VAL175 4.3 53.1 1.0
CE2 C:PHE95 4.3 32.8 1.0
O C:HOH564 4.3 35.0 1.0
C5 C:UTQ401 4.4 51.4 1.0
CZ C:PHE95 4.5 36.3 1.0
C6 C:UTQ401 4.5 53.3 1.0
OH D:TYR90 4.5 27.9 1.0
NH2 C:ARG163 4.6 27.2 1.0
C4A C:PLP402 4.7 41.0 1.0
CE1 D:TYR90 4.8 26.2 1.0
O3 C:PLP402 4.8 33.1 1.0
CE2 C:TYR227 4.8 37.8 1.0
OG1 C:THR260 4.9 53.1 1.0
NZ C:LYS222 4.9 39.4 1.0
CE C:LYS222 4.9 39.3 1.0
OH C:TYR161 4.9 23.8 1.0
O C:THR260 5.0 34.3 1.0

Fluorine binding site 9 out of 12 in 7nwc

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Fluorine binding site 9 out of 12 in the Crystal Structure of Human Cytosolic Branched-Chain Aminotransferase (BCAT1) in Complex with Plp and Inhibitor Compound 2


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 Human Cytosolic Branched-Chain Aminotransferase (BCAT1) in Complex with Plp and Inhibitor Compound 2 within 5.0Å range:
probe atom residue distance (Å) B Occ
C:F401

b:63.3
occ:1.00
 F21 C:UTQ401 0.0 63.3 1.0
C19 C:UTQ401 1.3 50.3 1.0
F23 C:UTQ401 2.1 43.4 1.0
F22 C:UTQ401 2.2 69.9 1.0
C17 C:UTQ401 2.3 44.3 1.0
N12 C:UTQ401 2.7 51.9 1.0
NH2 C:ARG163 3.0 27.2 1.0
OH D:TYR90 3.2 27.9 1.0
OH C:TYR161 3.6 23.8 1.0
C10 C:UTQ401 3.6 47.2 1.0
C6 C:UTQ401 4.1 53.3 1.0
CE2 C:PHE49 4.1 36.3 1.0
O C:HOH564 4.2 35.0 1.0
O D:LEU173 4.2 31.6 1.0
CZ D:TYR90 4.2 29.0 1.0
CZ C:ARG163 4.2 25.0 1.0
CZ C:PHE49 4.3 39.7 1.0
CE2 C:PHE95 4.4 32.8 1.0
CG2 D:VAL175 4.4 53.1 1.0
CZ C:TYR161 4.5 24.6 1.0
CE1 D:TYR90 4.5 26.2 1.0
NH1 C:ARG163 4.8 27.0 1.0
C5 C:UTQ401 4.8 51.4 1.0
O13 C:UTQ401 4.8 40.2 1.0
CE2 C:TYR161 4.9 22.6 1.0
N2 C:UTQ401 4.9 51.5 1.0
CZ C:PHE95 5.0 36.3 1.0

Fluorine binding site 10 out of 12 in 7nwc

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Fluorine binding site 10 out of 12 in the Crystal Structure of Human Cytosolic Branched-Chain Aminotransferase (BCAT1) in Complex with Plp and Inhibitor Compound 2


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 Human Cytosolic Branched-Chain Aminotransferase (BCAT1) in Complex with Plp and Inhibitor Compound 2 within 5.0Å range:
probe atom residue distance (Å) B Occ
D:F401

b:69.9
occ:1.00
 F22 D:UTQ401 0.0 69.9 1.0
C19 D:UTQ401 1.3 50.6 1.0
F23 D:UTQ401 2.2 41.7 1.0
F21 D:UTQ401 2.2 62.5 1.0
C17 D:UTQ401 2.3 40.8 1.0
O D:HOH525 2.3 32.8 1.0
C10 D:UTQ401 2.8 40.8 1.0
OH D:TYR161 3.2 27.2 1.0
N12 D:UTQ401 3.4 45.7 1.0
O D:HOH598 3.5 38.5 1.0
NH2 D:ARG163 4.0 27.8 1.0
C5 D:UTQ401 4.1 42.3 1.0
CZ D:TYR161 4.2 26.3 1.0
O D:HOH513 4.5 18.0 1.0
C6 D:UTQ401 4.6 46.2 1.0
CE2 D:PHE95 4.6 22.1 1.0
CE1 D:TYR161 4.7 26.2 1.0
CE D:LYS222 4.8 23.5 1.0
CZ D:PHE49 4.8 40.6 1.0
N2 D:UTQ401 4.9 42.5 1.0
O11 D:UTQ401 4.9 51.3 1.0
C4A D:PLP402 5.0 33.2 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 00:22:11 2023

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