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Iodine in PDB 1orw: Crystal Structure of Porcine Dipeptidyl Peptidase IV (CD26) in Complex with A Peptidomimetic Inhibitor

Enzymatic activity of Crystal Structure of Porcine Dipeptidyl Peptidase IV (CD26) in Complex with A Peptidomimetic Inhibitor

All present enzymatic activity of Crystal Structure of Porcine Dipeptidyl Peptidase IV (CD26) in Complex with A Peptidomimetic Inhibitor:
3.4.14.5;

Protein crystallography data

The structure of Crystal Structure of Porcine Dipeptidyl Peptidase IV (CD26) in Complex with A Peptidomimetic Inhibitor, PDB code: 1orw was solved by M.Engel, T.Hoffmann, L.Wagner, M.Wermann, U.Heiser, R.Kiefersauer, R.Huber, W.Bode, H.U.Demuth, H.Brandstetter, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 29.79 / 2.84
Space group P 1
Cell size a, b, c (Å), α, β, γ (°) 61.970, 117.710, 133.560, 112.65, 94.81, 91.17
R / Rfree (%) 18.7 / 24.6

Iodine Binding Sites:

The binding sites of Iodine atom in the Crystal Structure of Porcine Dipeptidyl Peptidase IV (CD26) in Complex with A Peptidomimetic Inhibitor (pdb code 1orw). This binding sites where shown within 5.0 Angstroms radius around Iodine atom.
In total 4 binding sites of Iodine where determined in the Crystal Structure of Porcine Dipeptidyl Peptidase IV (CD26) in Complex with A Peptidomimetic Inhibitor, PDB code: 1orw:
Jump to Iodine binding site number: 1; 2; 3; 4;

Iodine binding site 1 out of 4 in 1orw

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Iodine binding site 1 out of 4 in the Crystal Structure of Porcine Dipeptidyl Peptidase IV (CD26) in Complex with A Peptidomimetic Inhibitor


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 1 of Crystal Structure of Porcine Dipeptidyl Peptidase IV (CD26) in Complex with A Peptidomimetic Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:I801

b:97.9
occ:1.00
 I A:PHI801 0.0 97.9 1.0
CZ A:PHI801 2.1 80.4 1.0
NH2 A:ARG358 2.6 44.6 1.0
CZ A:ARG358 3.0 45.4 1.0
CE2 A:PHI801 3.0 77.1 1.0
CE1 A:PHI801 3.0 76.8 1.0
NH1 A:ARG358 3.4 44.8 1.0
CB A:PHE357 3.6 29.5 1.0
NE A:ARG358 3.7 45.0 1.0
OG A:SER209 3.8 11.7 1.0
CG A:PHE357 4.1 29.4 1.0
O A:HOH929 4.2 21.5 1.0
CD2 A:PHI801 4.3 69.0 1.0
CD1 A:PHI801 4.4 69.1 1.0
O A:GLU206 4.5 21.8 1.0
CD1 A:PHE357 4.7 30.4 1.0
CD2 A:PHE357 4.7 28.3 1.0
O A:PHE357 4.7 33.6 1.0
CD A:ARG358 4.8 42.2 1.0
CA A:PHE357 4.9 30.4 1.0
CG A:PHI801 4.9 65.2 1.0
C A:PHE357 5.0 31.8 1.0

Iodine binding site 2 out of 4 in 1orw

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Iodine binding site 2 out of 4 in the Crystal Structure of Porcine Dipeptidyl Peptidase IV (CD26) in Complex with A Peptidomimetic Inhibitor


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 2 of Crystal Structure of Porcine Dipeptidyl Peptidase IV (CD26) in Complex with A Peptidomimetic Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
B:I803

b:88.7
occ:1.00
 I B:PHI803 0.0 88.7 1.0
CZ B:PHI803 2.1 72.4 1.0
NH2 B:ARG358 2.6 47.1 1.0
NH1 B:ARG358 2.7 47.9 1.0
CZ B:ARG358 2.8 47.9 1.0
CE2 B:PHI803 3.0 69.1 1.0
CE1 B:PHI803 3.0 69.3 1.0
O B:HOH1039 3.8 43.0 1.0
CB B:PHE357 3.8 24.1 1.0
OG B:SER209 3.9 16.4 1.0
NE B:ARG358 4.0 48.3 1.0
CG B:PHE357 4.2 20.6 1.0
O B:GLU206 4.3 20.2 1.0
CD1 B:PHI803 4.3 63.4 1.0
CD2 B:PHI803 4.3 62.8 1.0
CD1 B:PHE357 4.6 22.6 1.0
CD2 B:PHE357 4.7 18.2 1.0
O B:GLU205 4.7 20.6 1.0
O B:HOH1092 4.8 38.4 1.0
C B:GLU206 4.9 17.8 1.0
CG B:PHI803 4.9 59.9 1.0
NH2 B:ARG669 4.9 31.8 1.0
CD B:ARG358 5.0 43.9 1.0

Iodine binding site 3 out of 4 in 1orw

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Iodine binding site 3 out of 4 in the Crystal Structure of Porcine Dipeptidyl Peptidase IV (CD26) in Complex with A Peptidomimetic Inhibitor


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 3 of Crystal Structure of Porcine Dipeptidyl Peptidase IV (CD26) in Complex with A Peptidomimetic Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
C:I805

b:89.3
occ:1.00
 I C:PHI805 0.0 89.3 1.0
CZ C:PHI805 2.1 72.3 1.0
NH2 C:ARG358 2.7 53.9 1.0
CE1 C:PHI805 3.0 69.5 1.0
CZ C:ARG358 3.0 53.5 1.0
CE2 C:PHI805 3.0 68.9 1.0
NH1 C:ARG358 3.0 56.5 1.0
CB C:PHE357 3.6 24.0 1.0
O C:HOH1005 3.7 33.1 1.0
OG C:SER209 3.8 22.4 1.0
NE C:ARG358 4.0 51.6 1.0
O C:PHE357 4.2 34.5 1.0
CG C:PHE357 4.2 22.7 1.0
O C:GLU206 4.2 22.3 1.0
CD1 C:PHI805 4.3 63.2 1.0
CD2 C:PHI805 4.3 62.8 1.0
CD1 C:PHE357 4.4 25.2 1.0
C C:PHE357 4.6 30.6 1.0
CA C:PHE357 4.7 27.4 1.0
C C:GLU206 4.7 19.6 1.0
O C:GLU205 4.8 22.5 1.0
CG C:ARG358 4.8 40.4 1.0
CG C:PHI805 4.9 59.9 1.0
CD C:ARG358 4.9 45.0 1.0
O C:HOH1007 4.9 34.0 1.0
CA C:GLU206 5.0 18.4 1.0

Iodine binding site 4 out of 4 in 1orw

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Iodine binding site 4 out of 4 in the Crystal Structure of Porcine Dipeptidyl Peptidase IV (CD26) in Complex with A Peptidomimetic Inhibitor


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 4 of Crystal Structure of Porcine Dipeptidyl Peptidase IV (CD26) in Complex with A Peptidomimetic Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
D:I807

b:99.3
occ:1.00
 I D:PHI807 0.0 99.3 1.0
CZ D:PHI807 2.1 81.2 1.0
NH2 D:ARG358 2.5 61.4 1.0
CZ D:ARG358 2.8 60.0 1.0
CE1 D:PHI807 3.0 79.0 1.0
NE D:ARG358 3.0 58.3 1.0
CE2 D:PHI807 3.1 78.0 1.0
CB D:PHE357 3.5 32.6 1.0
NH1 D:ARG358 3.8 60.8 1.0
O D:GLU206 3.8 25.4 1.0
CD D:ARG358 4.1 54.0 1.0
CG D:PHE357 4.1 32.2 1.0
CD1 D:PHI807 4.3 72.3 1.0
OG D:SER209 4.3 16.7 1.0
CD2 D:PHI807 4.3 70.9 1.0
CD1 D:PHE357 4.5 32.6 1.0
O D:PHE357 4.5 39.9 1.0
C D:PHE357 4.6 38.5 1.0
CA D:PHE357 4.6 35.3 1.0
C D:GLU206 4.6 22.5 1.0
CG D:ARG358 4.6 49.9 1.0
NH2 D:ARG669 4.8 36.3 1.0
CG D:PHI807 4.9 67.7 1.0
O D:GLU205 4.9 21.5 1.0
CD2 D:PHE357 5.0 29.8 1.0

Reference:

M.Engel, T.Hoffmann, L.Wagner, M.Wermann, U.Heiser, R.Kiefersauer, R.Huber, W.Bode, H.U.Demuth, H.Brandstetter. The Crystal Structure of Dipeptidyl Peptidase IV (CD26) Reveals Its Functional Regulation and Enzymatic Mechanism Proc.Natl.Acad.Sci.Usa V. 100 5063 2003.
ISSN: ISSN 0027-8424
PubMed: 12690074
DOI: 10.1073/PNAS.0230620100
Page generated: Sun Aug 11 12:33:34 2024

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