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Chlorine in PDB 3sje: X-Ray Structure of Human Glutamate Carboxypeptidase II (the E424A Inactive Mutant) in Complex with N-Acetyl-Aspartyl-Aminononanoic Acid

Enzymatic activity of X-Ray Structure of Human Glutamate Carboxypeptidase II (the E424A Inactive Mutant) in Complex with N-Acetyl-Aspartyl-Aminononanoic Acid

All present enzymatic activity of X-Ray Structure of Human Glutamate Carboxypeptidase II (the E424A Inactive Mutant) in Complex with N-Acetyl-Aspartyl-Aminononanoic Acid:
3.4.17.21;

Protein crystallography data

The structure of X-Ray Structure of Human Glutamate Carboxypeptidase II (the E424A Inactive Mutant) in Complex with N-Acetyl-Aspartyl-Aminononanoic Acid, PDB code: 3sje was solved by A.Plechanovova, Y.Byun, G.Alquicer, L.Skultetyova, P.Mlcochova, A.Nemcova, H.Kim, M.Navratil, R.Mease, J.Lubkowski, M.Pomper, J.Konvalinka, L.Rulisek, C.Barinka, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 29.57 / 1.70
Space group I 2 2 2
Cell size a, b, c (Å), α, β, γ (°) 101.824, 130.231, 159.171, 90.00, 90.00, 90.00
R / Rfree (%) 17.3 / 18.8

Other elements in 3sje:

The structure of X-Ray Structure of Human Glutamate Carboxypeptidase II (the E424A Inactive Mutant) in Complex with N-Acetyl-Aspartyl-Aminononanoic Acid also contains other interesting chemical elements:

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

Chlorine Binding Sites:

The binding sites of Chlorine atom in the X-Ray Structure of Human Glutamate Carboxypeptidase II (the E424A Inactive Mutant) in Complex with N-Acetyl-Aspartyl-Aminononanoic Acid (pdb code 3sje). 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 (the E424A Inactive Mutant) in Complex with N-Acetyl-Aspartyl-Aminononanoic Acid, PDB code: 3sje:

Chlorine binding site 1 out of 1 in 3sje

Go back to Chlorine Binding Sites List in 3sje
Chlorine binding site 1 out of 1 in the X-Ray Structure of Human Glutamate Carboxypeptidase II (the E424A Inactive Mutant) in Complex with N-Acetyl-Aspartyl-Aminononanoic Acid


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 (the E424A Inactive Mutant) in Complex with N-Acetyl-Aspartyl-Aminononanoic Acid within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl1754

b:23.1
occ:1.00
O A:HOH1820 3.2 22.2 1.0
ND2 A:ASN451 3.3 22.9 1.0
N A:ASP453 3.3 21.5 1.0
NE A:ARG534 3.4 34.5 1.0
NH2 A:ARG534 3.4 30.8 1.0
NH2 A:ARG536 3.5 32.3 0.8
CB A:ASP453 3.8 20.5 1.0
NH2 A:ARG580 3.8 22.9 1.0
CZ A:ARG534 3.9 33.9 1.0
CA A:ASP453 3.9 21.9 1.0
CB A:ARG534 3.9 20.9 1.0
C A:ASP453 4.1 22.9 1.0
CB A:ASN451 4.1 18.4 1.0
O A:ASP453 4.1 23.9 1.0
CG A:ASN451 4.2 21.4 1.0
N A:ALA452 4.2 19.4 1.0
CZ A:ARG536 4.3 33.0 0.8
C A:ALA452 4.3 21.9 1.0
C A:ASN451 4.3 20.7 1.0
CA A:ALA452 4.3 21.1 1.0
NE A:ARG536 4.4 31.6 0.8
O A:ASN451 4.5 22.7 1.0
O A:SER454 4.5 25.2 1.0
CD A:ARG534 4.5 29.7 1.0
CG A:ARG534 4.6 24.2 1.0
CZ A:ARG580 4.6 23.7 1.0
O A:ALA535 4.8 23.8 1.0
N A:SER454 4.8 22.3 1.0
NE A:ARG536 4.9 24.1 0.2
CA A:ARG534 4.9 21.6 1.0
CA A:ASN451 4.9 18.4 1.0
N A:ALA535 5.0 21.1 1.0
ND2 A:ASN519 5.0 24.7 1.0

Reference:

A.Plechanovova, Y.Byun, G.Alquicer, L.Skultetyova, P.Mlcochova, A.Nemcova, H.J.Kim, M.Navratil, R.Mease, J.Lubkowski, M.Pomper, J.Konvalinka, L.Rulisek, C.Barinka. Novel Substrate-Based Inhibitors of Human Glutamate Carboxypeptidase II with Enhanced Lipophilicity. J.Med.Chem. V. 54 7535 2011.
ISSN: ISSN 0022-2623
PubMed: 21923190
DOI: 10.1021/JM200807M
Page generated: Sat Dec 12 10:10:04 2020

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