Chlorine 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:

Fluorine (F) 12 atoms

Chlorine Binding Sites:

The binding sites of Chlorine 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 Chlorine atom.
In total 4 binding sites of Chlorine 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 Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in 7nwc

Go back to Chlorine Binding Sites List in 7nwc
Chlorine binding site 1 out of 4 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 Chlorine with other atoms in the Cl 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:Cl401

b:71.3
occ:1.00
 CL1 A:UTQ401 0.0 71.3 1.0
C9 A:UTQ401 1.7 45.3 1.0
C4 A:UTQ401 2.6 42.8 1.0
C14 A:UTQ401 2.8 44.5 1.0
O18 A:UTQ401 3.2 42.5 1.0
CE1 A:TYR193 3.4 53.6 1.0
C20 A:UTQ401 3.4 47.9 1.0
CD1 A:TYR193 3.5 47.0 1.0
O A:TYR193 3.8 81.5 1.0
CB A:PHE49 3.8 40.8 1.0
C1 A:UTQ401 3.9 46.1 1.0
C7 A:UTQ401 4.1 43.6 1.0
CZ A:TYR193 4.1 54.9 1.0
CG A:PHE49 4.2 43.0 1.0
CG A:TYR193 4.4 54.3 1.0
O A:HOH556 4.5 32.0 1.0
C3 A:UTQ401 4.5 46.1 1.0
CD1 A:PHE49 4.6 46.1 1.0
OH A:TYR193 4.7 64.8 1.0
C A:TYR193 4.7 78.7 1.0
CA A:TYR193 4.8 60.2 1.0
CE2 A:TYR193 4.8 46.5 1.0
N2 A:UTQ401 4.9 44.0 1.0
CD2 A:PHE49 4.9 40.1 1.0
CD2 A:TYR193 4.9 55.5 1.0

Chlorine binding site 2 out of 4 in 7nwc

Go back to Chlorine Binding Sites List in 7nwc
Chlorine binding site 2 out of 4 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 Chlorine with other atoms in the Cl 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
B:Cl401

b:119.2
occ:1.00
 CL1 B:UTQ401 0.0 119.2 1.0
C9 B:UTQ401 1.7 88.5 1.0
C4 B:UTQ401 2.7 69.8 1.0
C14 B:UTQ401 2.7 77.7 1.0
O18 B:UTQ401 3.0 82.2 1.0
O B:HOH601 3.1 26.6 1.0
C20 B:UTQ401 3.2 79.0 1.0
O B:TYR193 3.3 74.0 1.0
C1 B:UTQ401 4.0 61.8 1.0
C7 B:UTQ401 4.0 70.8 1.0
CB B:PHE49 4.4 30.0 1.0
C B:TYR193 4.5 94.0 1.0
C3 B:UTQ401 4.5 71.0 1.0
CA B:TYR193 5.0 99.1 1.0
CG B:PHE49 5.0 31.1 1.0

Chlorine binding site 3 out of 4 in 7nwc

Go back to Chlorine Binding Sites List in 7nwc
Chlorine binding site 3 out of 4 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 Chlorine with other atoms in the Cl 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
C:Cl401

b:92.8
occ:1.00
 CL1 C:UTQ401 0.0 92.8 1.0
C9 C:UTQ401 1.7 68.1 1.0
C4 C:UTQ401 2.7 56.2 1.0
C14 C:UTQ401 2.7 70.3 1.0
O18 C:UTQ401 3.0 71.8 1.0
O C:HOH574 3.4 40.3 1.0
CE2 C:TYR193 3.6 123.3 1.0
CD2 C:TYR193 4.0 107.8 1.0
C1 C:UTQ401 4.0 50.6 1.0
C7 C:UTQ401 4.0 63.2 1.0
CZ C:TYR193 4.0 121.1 1.0
OH C:TYR193 4.3 97.7 1.0
C20 C:UTQ401 4.4 66.9 1.0
CB C:PHE49 4.4 27.7 1.0
C3 C:UTQ401 4.5 53.8 1.0
CG C:TYR193 4.8 94.0 1.0
CE1 C:TYR193 4.8 101.5 1.0

Chlorine binding site 4 out of 4 in 7nwc

Go back to Chlorine Binding Sites List in 7nwc
Chlorine binding site 4 out of 4 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 Chlorine with other atoms in the Cl 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
D:Cl401

b:65.4
occ:1.00
 CL1 D:UTQ401 0.0 65.4 1.0
C9 D:UTQ401 1.7 54.1 1.0
C4 D:UTQ401 2.6 47.4 1.0
C14 D:UTQ401 2.8 48.4 1.0
O18 D:UTQ401 3.1 48.6 1.0
O D:HOH561 3.3 24.6 1.0
CE1 D:TYR193 3.4 51.3 1.0
CD1 D:TYR193 3.5 47.2 1.0
O D:TYR193 3.6 54.5 1.0
C1 D:UTQ401 3.9 43.4 1.0
CB D:PHE49 4.0 39.8 1.0
O D:HOH537 4.0 29.4 1.0
CZ D:TYR193 4.1 51.3 1.0
C7 D:UTQ401 4.1 42.8 1.0
CG D:TYR193 4.3 51.0 1.0
C20 D:UTQ401 4.3 50.8 1.0
CG D:PHE49 4.4 39.8 1.0
C D:TYR193 4.5 71.0 1.0
C3 D:UTQ401 4.5 47.7 1.0
OH D:TYR193 4.6 58.5 1.0
CA D:TYR193 4.6 63.4 1.0
CE2 D:TYR193 4.7 46.4 1.0
CD1 D:PHE49 4.8 39.5 1.0
CD2 D:TYR193 4.8 53.1 1.0
N2 D:UTQ401 4.9 42.5 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: Tue Jul 30 01:07:48 2024

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