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Chlorine in PDB 4oc1: X-Ray Structure of of Human Glutamate Carboxypeptidase II (Gcpii) in A Complex with Coibzl, A Urea-Based Inhibitor (2S)-2-[({(1S)-1-Carboxy- 2-[(2S)-Oxiran-2-Yl]Ethyl}Carbamoyl)Amino]-6-[(4-Iodobenzoyl) Amino]Hexanoic Acid

Enzymatic activity of X-Ray Structure of of Human Glutamate Carboxypeptidase II (Gcpii) in A Complex with Coibzl, A Urea-Based Inhibitor (2S)-2-[({(1S)-1-Carboxy- 2-[(2S)-Oxiran-2-Yl]Ethyl}Carbamoyl)Amino]-6-[(4-Iodobenzoyl) Amino]Hexanoic Acid

All present enzymatic activity of X-Ray Structure of of Human Glutamate Carboxypeptidase II (Gcpii) in A Complex with Coibzl, A Urea-Based Inhibitor (2S)-2-[({(1S)-1-Carboxy- 2-[(2S)-Oxiran-2-Yl]Ethyl}Carbamoyl)Amino]-6-[(4-Iodobenzoyl) Amino]Hexanoic Acid:
3.4.17.21;

Protein crystallography data

The structure of X-Ray Structure of of Human Glutamate Carboxypeptidase II (Gcpii) in A Complex with Coibzl, A Urea-Based Inhibitor (2S)-2-[({(1S)-1-Carboxy- 2-[(2S)-Oxiran-2-Yl]Ethyl}Carbamoyl)Amino]-6-[(4-Iodobenzoyl) Amino]Hexanoic Acid, PDB code: 4oc1 was solved by J.Pavlicek, J.Ptacek, J.Cerny, Y.Byun, L.Skultetyova, M.Pomper, J.Lubkowski, C.Barinka, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 29.48 / 1.75
Space group I 2 2 2
Cell size a, b, c (Å), α, β, γ (°) 101.396, 130.353, 158.944, 90.00, 90.00, 90.00
R / Rfree (%) 16.8 / 19.3

Other elements in 4oc1:

The structure of X-Ray Structure of of Human Glutamate Carboxypeptidase II (Gcpii) in A Complex with Coibzl, A Urea-Based Inhibitor (2S)-2-[({(1S)-1-Carboxy- 2-[(2S)-Oxiran-2-Yl]Ethyl}Carbamoyl)Amino]-6-[(4-Iodobenzoyl) Amino]Hexanoic Acid also contains other interesting chemical elements:

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

Chlorine Binding Sites:

The binding sites of Chlorine atom in the X-Ray Structure of of Human Glutamate Carboxypeptidase II (Gcpii) in A Complex with Coibzl, A Urea-Based Inhibitor (2S)-2-[({(1S)-1-Carboxy- 2-[(2S)-Oxiran-2-Yl]Ethyl}Carbamoyl)Amino]-6-[(4-Iodobenzoyl) Amino]Hexanoic Acid (pdb code 4oc1). 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 of Human Glutamate Carboxypeptidase II (Gcpii) in A Complex with Coibzl, A Urea-Based Inhibitor (2S)-2-[({(1S)-1-Carboxy- 2-[(2S)-Oxiran-2-Yl]Ethyl}Carbamoyl)Amino]-6-[(4-Iodobenzoyl) Amino]Hexanoic Acid, PDB code: 4oc1:

Chlorine binding site 1 out of 1 in 4oc1

Go back to Chlorine Binding Sites List in 4oc1
Chlorine binding site 1 out of 1 in the X-Ray Structure of of Human Glutamate Carboxypeptidase II (Gcpii) in A Complex with Coibzl, A Urea-Based Inhibitor (2S)-2-[({(1S)-1-Carboxy- 2-[(2S)-Oxiran-2-Yl]Ethyl}Carbamoyl)Amino]-6-[(4-Iodobenzoyl) Amino]Hexanoic 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 of Human Glutamate Carboxypeptidase II (Gcpii) in A Complex with Coibzl, A Urea-Based Inhibitor (2S)-2-[({(1S)-1-Carboxy- 2-[(2S)-Oxiran-2-Yl]Ethyl}Carbamoyl)Amino]-6-[(4-Iodobenzoyl) Amino]Hexanoic Acid within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl817

b:24.4
occ:1.00
 O A:HOH921 3.2 29.1 1.0
ND2 A:ASN451 3.3 19.9 1.0
N A:ASP453 3.3 20.8 1.0
NH2 A:ARG536 3.4 26.8 1.0
NH2 A:ARG534 3.5 23.2 1.0
NE A:ARG534 3.5 21.2 1.0
CB A:ASP453 3.7 19.1 1.0
CA A:ASP453 3.9 20.4 1.0
NH2 A:ARG580 3.9 20.0 1.0
CZ A:ARG534 4.0 23.7 1.0
CB A:ARG534 4.0 20.5 1.0
C A:ASP453 4.2 22.0 1.0
CG A:ASN451 4.2 21.0 1.0
CB A:ASN451 4.2 17.0 1.0
N A:ALA452 4.3 18.1 1.0
CZ A:ARG536 4.3 27.1 1.0
C A:ALA452 4.4 19.1 1.0
NE A:ARG536 4.4 28.2 1.0
O A:ASP453 4.4 23.5 1.0
C A:ASN451 4.4 18.9 1.0
CA A:ALA452 4.4 19.3 1.0
O A:ASN451 4.5 21.2 1.0
CD A:ARG534 4.6 21.0 1.0
O A:SER454 4.7 22.9 1.0
CG A:ARG534 4.7 21.6 1.0
IAG A:2QS818 4.8 35.9 0.4
N A:SER454 4.8 20.9 1.0
CZ A:ARG580 4.8 21.2 1.0
ND2 A:ASN519 4.8 17.3 1.0
CAI A:2QS818 4.8 37.4 0.4
CG A:ASN519 4.9 19.6 1.0
CA A:ARG534 5.0 19.0 1.0
CA A:ASN451 5.0 17.4 1.0

Reference:

J.Pavlicek, J.Ptacek, J.Cerny, Y.Byun, L.Skultetyova, M.G.Pomper, J.Lubkowski, C.Barinka. Structural Characterization of P1'-Diversified Urea-Based Inhibitors of Glutamate Carboxypeptidase II. Bioorg.Med.Chem.Lett. V. 24 2340 2014.
ISSN: ISSN 0960-894X
PubMed: 24731280
DOI: 10.1016/J.BMCL.2014.03.066
Page generated: Thu Jul 25 23:22:01 2024

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