Fluorine in PDB 7nxo: Crystal Structure of Human Cytosolic Branched-Chain Aminotransferase (BCAT1) in Complex with Plp and Small Molecule Inhibitor Compound 24(5-F)

Enzymatic activity of Crystal Structure of Human Cytosolic Branched-Chain Aminotransferase (BCAT1) in Complex with Plp and Small Molecule Inhibitor Compound 24(5-F)

All present enzymatic activity of Crystal Structure of Human Cytosolic Branched-Chain Aminotransferase (BCAT1) in Complex with Plp and Small Molecule Inhibitor Compound 24(5-F):
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 24(5-F), PDB code: 7nxo 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) 46.61 / 1.71
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 66.874, 102.914, 110.053, 90, 90, 90
R / Rfree (%) 19 / 21

Other elements in 7nxo:

The structure of Crystal Structure of Human Cytosolic Branched-Chain Aminotransferase (BCAT1) in Complex with Plp and Small Molecule Inhibitor Compound 24(5-F) 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 24(5-F) (pdb code 7nxo). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 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 24(5-F), PDB code: 7nxo:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in 7nxo

Go back to Fluorine Binding Sites List in 7nxo
Fluorine binding site 1 out of 2 in the Crystal Structure of Human Cytosolic Branched-Chain Aminotransferase (BCAT1) in Complex with Plp and Small Molecule Inhibitor Compound 24(5-F)


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 24(5-F) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F401

b:35.3
occ:1.00
 F16 A:UU8401 0.0 35.3 1.0
C15 A:UU8401 1.3 32.6 1.0
C17 A:UU8401 2.4 31.2 1.0
C2 A:UU8401 2.4 35.9 1.0
N3 A:UU8401 2.8 30.6 1.0
O14 A:UU8401 2.9 35.0 1.0
C13 A:UU8401 3.0 32.8 1.0
CG2 A:THR260 3.4 27.4 1.0
C18 A:UU8401 3.6 31.9 1.0
C1 A:UU8401 3.6 38.3 1.0
OE1 A:GLN244 3.7 31.7 1.0
NE2 A:GLN244 3.7 33.2 1.0
C4 A:UU8401 3.7 33.4 1.0
CB B:VAL175 3.8 32.9 1.0
CD A:GLN244 4.1 30.9 1.0
N12 A:UU8401 4.1 30.5 1.0
C21 A:UU8401 4.1 41.4 1.0
O B:VAL175 4.2 37.1 1.0
O5 A:UU8401 4.2 29.5 1.0
CG1 B:VAL175 4.2 33.6 1.0
OG1 A:THR260 4.2 26.1 1.0
CG2 B:VAL175 4.4 31.2 1.0
O A:HOH508 4.4 29.4 1.0
CB A:THR260 4.5 25.2 1.0
CD A:GLN234 4.5 36.4 1.0
NE2 A:GLN234 4.6 36.9 1.0
OE1 A:GLN234 4.7 41.0 1.0
C6 A:UU8401 4.7 28.5 1.0
C7 A:UU8401 4.8 30.6 1.0
CA B:VAL175 4.8 31.3 1.0
C19 A:UU8401 4.8 40.5 1.0
O A:GLN243 4.9 31.2 1.0
C B:VAL175 4.9 33.7 1.0
CG A:GLN234 5.0 33.8 1.0

Fluorine binding site 2 out of 2 in 7nxo

Go back to Fluorine Binding Sites List in 7nxo
Fluorine binding site 2 out of 2 in the Crystal Structure of Human Cytosolic Branched-Chain Aminotransferase (BCAT1) in Complex with Plp and Small Molecule Inhibitor Compound 24(5-F)


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 24(5-F) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F401

b:30.2
occ:1.00
 F16 B:UU8401 0.0 30.2 1.0
C15 B:UU8401 1.3 26.9 1.0
C2 B:UU8401 2.4 25.1 1.0
C17 B:UU8401 2.4 29.3 1.0
N3 B:UU8401 2.8 26.6 1.0
O14 B:UU8401 3.1 26.1 1.0
C13 B:UU8401 3.1 27.4 1.0
CG2 B:THR260 3.5 21.9 1.0
CB A:VAL175 3.5 28.4 1.0
C1 B:UU8401 3.6 31.6 1.0
C18 B:UU8401 3.6 32.4 1.0
C4 B:UU8401 3.7 29.1 1.0
OE1 B:GLN244 3.8 25.0 1.0
NE2 B:GLN244 3.8 26.3 1.0
CG1 A:VAL175 3.9 30.5 1.0
O A:VAL175 4.0 27.3 1.0
O5 B:UU8401 4.0 28.9 1.0
CD B:GLN244 4.1 24.8 1.0
CG2 A:VAL175 4.1 29.4 1.0
C21 B:UU8401 4.1 39.4 1.0
N12 B:UU8401 4.2 22.5 1.0
OG1 B:THR260 4.4 23.2 1.0
CD B:GLN234 4.4 30.6 1.0
O B:HOH520 4.5 23.4 1.0
NE2 B:GLN234 4.5 31.3 1.0
CA A:VAL175 4.6 26.8 1.0
CB B:THR260 4.6 20.5 1.0
OE1 B:GLN234 4.6 28.6 1.0
C6 B:UU8401 4.6 28.2 1.0
C A:VAL175 4.7 27.8 1.0
O B:GLN243 4.8 28.2 1.0
C19 B:UU8401 4.8 35.3 1.0
C7 B:UU8401 4.8 24.5 1.0
N A:VAL175 4.9 25.7 1.0
CG B:GLN234 4.9 31.2 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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