Chlorine in PDB 6s1x: X-Ray Structure of Human Glutamate Carboxypeptidase II (Gcpii)-E424M Inactive Mutant, in Complex with A Inhibitor KB1160

Enzymatic activity of X-Ray Structure of Human Glutamate Carboxypeptidase II (Gcpii)-E424M Inactive Mutant, in Complex with A Inhibitor KB1160

All present enzymatic activity of X-Ray Structure of Human Glutamate Carboxypeptidase II (Gcpii)-E424M Inactive Mutant, in Complex with A Inhibitor KB1160:
3.4.17.21;

Protein crystallography data

The structure of X-Ray Structure of Human Glutamate Carboxypeptidase II (Gcpii)-E424M Inactive Mutant, in Complex with A Inhibitor KB1160, PDB code: 6s1x was solved by C.Barinka, Z.Kutil, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 45.00 / 1.76
Space group I 2 2 2
Cell size a, b, c (Å), α, β, γ (°) 101.404, 130.150, 159.268, 90.00, 90.00, 90.00
R / Rfree (%) 16.7 / 19.4

Other elements in 6s1x:

The structure of X-Ray Structure of Human Glutamate Carboxypeptidase II (Gcpii)-E424M Inactive Mutant, in Complex with A Inhibitor KB1160 also contains other interesting chemical elements:

Zinc (Zn) 2 atoms
Iodine (I) 1 atom
Calcium (Ca) 1 atom

Chlorine Binding Sites:

The binding sites of Chlorine atom in the X-Ray Structure of Human Glutamate Carboxypeptidase II (Gcpii)-E424M Inactive Mutant, in Complex with A Inhibitor KB1160 (pdb code 6s1x). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total only one binding site of Chlorine was determined in the X-Ray Structure of Human Glutamate Carboxypeptidase II (Gcpii)-E424M Inactive Mutant, in Complex with A Inhibitor KB1160, PDB code: 6s1x:

Chlorine binding site 1 out of 1 in 6s1x

Go back to Chlorine Binding Sites List in 6s1x
Chlorine binding site 1 out of 1 in the X-Ray Structure of Human Glutamate Carboxypeptidase II (Gcpii)-E424M Inactive Mutant, in Complex with A Inhibitor KB1160


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of X-Ray Structure of Human Glutamate Carboxypeptidase II (Gcpii)-E424M Inactive Mutant, in Complex with A Inhibitor KB1160 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl819

b:30.9
occ:1.00
O A:HOH950 3.1 27.6 1.0
ND2 A:ASN451 3.3 25.9 1.0
N A:ASP453 3.4 26.2 1.0
NH2 A:ARG534 3.4 30.5 1.0
NE A:ARG534 3.4 30.6 1.0
NH2 A:ARG536 3.5 39.1 1.0
CB A:ASP453 3.8 24.2 1.0
NH2 A:ARG580 3.9 25.0 1.0
CB A:ARG534 3.9 27.2 1.0
CZ A:ARG534 3.9 31.5 1.0
CA A:ASP453 4.0 26.1 1.0
CB A:ASN451 4.2 23.4 1.0
CG A:ASN451 4.2 24.5 1.0
C A:ASP453 4.2 27.3 1.0
N A:ALA452 4.2 28.8 1.0
CZ A:ARG536 4.3 46.6 1.0
O A:ASP453 4.3 28.2 1.0
C A:ASN451 4.4 28.8 1.0
C A:ALA452 4.4 28.3 1.0
CA A:ALA452 4.4 27.9 1.0
O A:ASN451 4.5 27.9 1.0
NE A:ARG536 4.6 44.1 1.0
CD A:ARG534 4.6 29.6 1.0
CG A:ARG534 4.6 28.8 1.0
O A:SER454 4.7 29.5 1.0
CZ A:ARG580 4.8 28.5 1.0
O A:ALA535 4.8 28.3 1.0
N A:SER454 4.9 26.2 1.0
N A:ALA535 4.9 27.5 1.0
CA A:ARG534 4.9 26.8 1.0
ND2 A:ASN519 4.9 25.4 1.0
CG A:ASN519 5.0 28.4 1.0
CA A:ASN451 5.0 24.6 1.0

Reference:

K.Kim, H.Kwon, C.Barinka, L.Motlova, S.Nam, D.Choi, H.Ha, H.Nam, S.H.Son, I.Minn, M.G.Pomper, X.Yang, Z.Kutil, Y.Byun. Novel Beta- and Gamma-Amino Acid-Derived Inhibitors of Prostate-Specific Membrane Antigen. J.Med.Chem. V. 63 3261 2020.
ISSN: ISSN 0022-2623
PubMed: 32097010
DOI: 10.1021/ACS.JMEDCHEM.9B02022
Page generated: Sat Dec 12 13:38:16 2020

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