Chlorine in PDB 5tf5: Crystal Structure of Human Kat-2 in Complex with A Reversible Inhibitor

Enzymatic activity of Crystal Structure of Human Kat-2 in Complex with A Reversible Inhibitor

All present enzymatic activity of Crystal Structure of Human Kat-2 in Complex with A Reversible Inhibitor:
2.6.1.39; 2.6.1.7;

Protein crystallography data

The structure of Crystal Structure of Human Kat-2 in Complex with A Reversible Inhibitor, PDB code: 5tf5 was solved by A.Nematollahi, G.Sun, W.B.Church, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 46.13 / 1.81
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 88.883, 99.275, 107.923, 90.00, 90.00, 90.00
R / Rfree (%) 21.9 / 24.5

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structure of Human Kat-2 in Complex with A Reversible Inhibitor (pdb code 5tf5). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Crystal Structure of Human Kat-2 in Complex with A Reversible Inhibitor, PDB code: 5tf5:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in 5tf5

Go back to Chlorine Binding Sites List in 5tf5
Chlorine binding site 1 out of 2 in the Crystal Structure of Human Kat-2 in Complex with A Reversible Inhibitor


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 Kat-2 in Complex with A Reversible Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl501

b:0.3
occ:1.00
CL1 B:7AR501 0.0 0.3 1.0
C18 B:7AR501 1.8 96.8 1.0
HE3 A:MET22 2.6 95.9 1.0
O A:HOH783 2.7 55.3 1.0
C20 B:7AR501 2.7 82.4 1.0
C17 B:7AR501 2.8 97.8 1.0
CL2 B:7AR501 3.1 0.8 1.0
H A:ARG20 3.2 0.9 1.0
CE A:MET22 3.3 79.9 1.0
HD21 B:LEU382 3.3 53.7 1.0
HE1 A:MET22 3.5 95.9 1.0
HE2 A:MET22 3.5 95.9 1.0
HD22 B:LEU382 3.5 53.7 1.0
H A:ILE19 3.7 0.7 1.0
HB2 A:ARG20 3.9 0.0 1.0
CD2 B:LEU382 3.9 44.7 1.0
N A:ARG20 4.0 0.1 1.0
C21 B:7AR501 4.0 63.5 1.0
HD11 B:LEU382 4.1 49.4 1.0
C16 B:7AR501 4.1 82.7 1.0
HD13 B:LEU382 4.2 49.4 1.0
N A:ILE19 4.3 0.6 1.0
HA A:ILE19 4.3 0.9 1.0
HA A:PRO18 4.4 0.0 1.0
HD2 A:ARG20 4.4 0.1 1.0
HG3 A:ARG20 4.4 0.5 1.0
CD1 B:LEU382 4.5 41.2 1.0
HD23 B:LEU382 4.6 53.7 1.0
C15 B:7AR501 4.6 69.1 1.0
HG2 A:MET22 4.6 0.9 1.0
HB3 A:MET22 4.6 0.3 1.0
HG B:SER143 4.6 50.7 1.0
CB A:ARG20 4.6 0.7 1.0
HH22 B:ARG399 4.6 33.4 1.0
H A:THR21 4.7 0.9 1.0
CA A:ILE19 4.7 0.6 1.0
CA A:ARG20 4.8 0.7 1.0
SD A:MET22 4.9 93.7 1.0
CG A:ARG20 4.9 0.6 1.0
CG B:LEU382 4.9 41.0 1.0
HB2 A:PRO18 4.9 0.0 1.0
C A:ILE19 4.9 0.4 1.0
CD A:ARG20 5.0 0.8 1.0

Chlorine binding site 2 out of 2 in 5tf5

Go back to Chlorine Binding Sites List in 5tf5
Chlorine binding site 2 out of 2 in the Crystal Structure of Human Kat-2 in Complex with A Reversible Inhibitor


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 Kat-2 in Complex with A Reversible Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl501

b:0.8
occ:1.00
CL2 B:7AR501 0.0 0.8 1.0
C20 B:7AR501 1.8 82.4 1.0
HD21 B:LEU382 2.7 53.7 1.0
C18 B:7AR501 2.7 96.8 1.0
C21 B:7AR501 2.8 63.5 1.0
HG B:SER143 2.8 50.7 1.0
HZ B:PHE387 2.9 34.1 1.0
HE2 B:PHE387 3.0 33.0 1.0
CL1 B:7AR501 3.1 0.3 1.0
CZ B:PHE387 3.2 28.4 1.0
CE2 B:PHE387 3.2 27.5 1.0
OG B:SER143 3.3 42.2 1.0
CD2 B:LEU382 3.4 44.7 1.0
HD23 B:LEU382 3.4 53.7 1.0
HD22 B:LEU382 3.6 53.7 1.0
O A:HOH783 3.8 55.3 1.0
HB3 B:SER143 3.8 39.8 1.0
HH12 B:ARG399 3.8 30.4 1.0
HB3 B:ALA386 4.0 41.0 1.0
C17 B:7AR501 4.0 97.8 1.0
C15 B:7AR501 4.1 69.1 1.0
NH1 B:ARG399 4.1 25.3 1.0
CB B:SER143 4.1 33.1 1.0
CE1 B:PHE387 4.1 27.4 1.0
CD2 B:PHE387 4.2 26.6 1.0
HB1 B:ALA386 4.2 41.0 1.0
HH11 B:ARG399 4.3 30.4 1.0
H B:SER143 4.5 24.1 1.0
HE1 B:PHE387 4.5 32.9 1.0
CB B:ALA386 4.6 34.2 1.0
C16 B:7AR501 4.6 82.7 1.0
HB2 B:SER143 4.6 39.8 1.0
HD2 B:PHE387 4.6 31.9 1.0
HH22 B:ARG399 4.7 33.4 1.0
CZ B:ARG399 4.7 27.4 1.0
CG B:LEU382 4.7 41.0 1.0
HD11 B:LEU382 4.7 49.4 1.0
HB3 A:PRO18 4.8 0.0 1.0
HG B:LEU382 4.8 49.2 1.0
NH2 B:ARG399 4.9 27.8 1.0
CD1 B:PHE387 4.9 23.1 1.0
CG B:PHE387 5.0 25.9 1.0
HD21 B:ASN202 5.0 21.9 1.0

Reference:

A.Nematollahi, G.Sun, G.Jayawickrama, J.R.Hanrahan, W.B.Church. Crystal Structure and Mechanistic Analysis of A Novel Human Kynurenine Aminotransferase-2 Reversible Inhibitor Med.Chem.Res. 2017.
ISSN: ISSN 1054-2523
DOI: 10.1007/S00044-017-1950-6
Page generated: Sat Dec 12 12:28:21 2020

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