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Iodine in PDB 3sjf: X-Ray Structure of Human Glutamate Carboxypeptidase II in Complex with A Urea-Based Inhibitor (A25)

Enzymatic activity of X-Ray Structure of Human Glutamate Carboxypeptidase II in Complex with A Urea-Based Inhibitor (A25)

All present enzymatic activity of X-Ray Structure of Human Glutamate Carboxypeptidase II in Complex with A Urea-Based Inhibitor (A25):
3.4.17.21;

Protein crystallography data

The structure of X-Ray Structure of Human Glutamate Carboxypeptidase II in Complex with A Urea-Based Inhibitor (A25), PDB code: 3sjf 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) 29.52 / 1.65
Space group I 2 2 2
Cell size a, b, c (Å), α, β, γ (°) 101.545, 130.431, 159.156, 90.00, 90.00, 90.00
R / Rfree (%) 15.9 / 17.8

Other elements in 3sjf:

The structure of X-Ray Structure of Human Glutamate Carboxypeptidase II in Complex with A Urea-Based Inhibitor (A25) also contains other interesting chemical elements:

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

Iodine Binding Sites:

The binding sites of Iodine atom in the X-Ray Structure of Human Glutamate Carboxypeptidase II in Complex with A Urea-Based Inhibitor (A25) (pdb code 3sjf). This binding sites where shown within 5.0 Angstroms radius around Iodine atom.
In total only one binding site of Iodine was determined in the X-Ray Structure of Human Glutamate Carboxypeptidase II in Complex with A Urea-Based Inhibitor (A25), PDB code: 3sjf:

Iodine binding site 1 out of 1 in 3sjf

Go back to Iodine Binding Sites List in 3sjf
Iodine binding site 1 out of 1 in the X-Ray Structure of Human Glutamate Carboxypeptidase II in Complex with A Urea-Based Inhibitor (A25)


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 1 of X-Ray Structure of Human Glutamate Carboxypeptidase II in Complex with A Urea-Based Inhibitor (A25) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:I1

b:34.5
occ:1.00
 IAH A:JRG1 0.0 34.5 1.0
CBA A:JRG1 2.3 38.2 1.0
CAJ A:JRG1 3.3 35.3 1.0
CAI A:JRG1 3.3 35.6 1.0
O A:ARG463 3.6 23.2 1.0
CG A:ARG534 3.8 20.5 1.0
CG A:ARG463 3.9 24.2 1.0
C A:ARG463 3.9 22.5 1.0
CG A:ARG536 4.1 22.9 1.0
N A:ASP465 4.1 21.2 1.0
CB A:ARG463 4.1 21.6 1.0
CD A:ARG463 4.1 25.4 1.0
N A:VAL464 4.2 21.8 1.0
O A:ARG534 4.2 19.5 1.0
CD A:ARG534 4.2 20.8 1.0
CA A:VAL464 4.2 22.0 1.0
NE A:ARG534 4.2 23.1 1.0
CA A:ALA535 4.3 19.8 1.0
OD1 A:ASP465 4.3 31.0 1.0
C A:ARG534 4.3 19.9 1.0
N A:ARG536 4.3 20.3 1.0
C A:VAL464 4.3 22.2 1.0
N A:ALA535 4.4 19.9 1.0
CG A:ASP465 4.4 26.4 1.0
NE A:ARG463 4.5 28.5 1.0
C A:ALA535 4.5 21.6 1.0
CB A:ARG534 4.6 20.4 1.0
NE A:ARG536 4.6 27.7 1.0
CA A:ARG463 4.6 22.4 1.0
O A:HOH2479 4.7 30.1 1.0
CB A:ASP465 4.7 21.5 1.0
CAL A:JRG1 4.7 37.1 1.0
CD A:ARG536 4.7 26.5 1.0
CAK A:JRG1 4.7 35.4 1.0
CZ A:ARG534 4.8 24.0 1.0
OD2 A:ASP465 4.8 31.5 1.0
CB A:ARG536 4.9 21.3 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: Sun Aug 11 16:43:34 2024

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