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Iodine 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
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 (Gcpii)-E424M Inactive Mutant, in Complex with A Inhibitor KB1160 (pdb code 6s1x). 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 (Gcpii)-E424M Inactive Mutant, in Complex with A Inhibitor KB1160, PDB code: 6s1x:

Iodine binding site 1 out of 1 in 6s1x

Go back to Iodine Binding Sites List in 6s1x
Iodine 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 Iodine with other atoms in the I 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:I820

b:44.8
occ:0.50
 I1 A:KRZ820 0.0 44.8 0.5
C18 A:KRZ820 2.1 51.3 1.0
C17 A:KRZ820 3.0 58.3 1.0
C19 A:KRZ820 3.0 51.0 1.0
O A:ARG463 3.4 30.2 1.0
CG A:ARG536 3.7 34.7 1.0
CG A:ARG463 3.7 45.7 1.0
C A:ARG463 3.8 31.1 1.0
CG A:ARG534 3.9 28.8 1.0
CD A:ARG463 3.9 53.8 1.0
OD1 A:ASP465 3.9 36.9 1.0
NE A:ARG463 3.9 65.9 1.0
CB A:ARG463 4.0 36.3 1.0
N A:ARG536 4.1 27.7 1.0
CG A:ASP465 4.1 34.8 1.0
NE A:ARG534 4.1 30.6 1.0
CD A:ARG534 4.2 29.6 1.0
CA A:ALA535 4.2 26.4 1.0
OD2 A:ASP465 4.2 38.6 1.0
N A:ASP465 4.2 28.5 1.0
O A:ARG534 4.3 26.3 1.0
C A:ALA535 4.3 26.9 1.0
C16 A:KRZ820 4.3 53.1 1.0
C20 A:KRZ820 4.3 54.4 1.0
N A:ALA535 4.4 27.5 1.0
N A:VAL464 4.4 29.9 1.0
CA A:VAL464 4.4 29.1 1.0
C A:ARG534 4.4 26.6 1.0
C A:VAL464 4.5 29.5 1.0
CA A:ARG463 4.6 33.9 1.0
CD A:ARG536 4.7 42.9 1.0
CB A:ARG536 4.7 33.0 1.0
CZ A:ARG534 4.7 31.5 1.0
CB A:ARG534 4.7 27.2 1.0
CB A:ASP465 4.9 30.0 1.0
C15 A:KRZ820 4.9 59.7 1.0
CZ A:ARG463 4.9 71.4 1.0
NE A:ARG536 4.9 44.1 1.0
CA A:ARG536 4.9 28.6 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: Mon Aug 12 00:14:12 2024

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