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Magnesium in PDB 7fqj: Crystal Structure of Human Legumain in Complex with (2S)-N-[(1S)-3- Amino-1-Cyano-3-Oxopropyl]-1-[1-[4-[(2,4-Difluorophenyl) Methoxy]Phenyl]Cyclopropanecarbonyl]Pyrrolidine-2-Carboxamide

Enzymatic activity of Crystal Structure of Human Legumain in Complex with (2S)-N-[(1S)-3- Amino-1-Cyano-3-Oxopropyl]-1-[1-[4-[(2,4-Difluorophenyl) Methoxy]Phenyl]Cyclopropanecarbonyl]Pyrrolidine-2-Carboxamide

All present enzymatic activity of Crystal Structure of Human Legumain in Complex with (2S)-N-[(1S)-3- Amino-1-Cyano-3-Oxopropyl]-1-[1-[4-[(2,4-Difluorophenyl) Methoxy]Phenyl]Cyclopropanecarbonyl]Pyrrolidine-2-Carboxamide:
3.4.22.34;

Protein crystallography data

The structure of Crystal Structure of Human Legumain in Complex with (2S)-N-[(1S)-3- Amino-1-Cyano-3-Oxopropyl]-1-[1-[4-[(2,4-Difluorophenyl) Methoxy]Phenyl]Cyclopropanecarbonyl]Pyrrolidine-2-Carboxamide, PDB code: 7fqj was solved by A.Ehler, J.Benz, B.Bartels, M.G.Rudolph, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 112.62 / 1.70
Space group C 1 2 1
Cell size a, b, c (Å), α, β, γ (°) 229.393, 66.57, 79.108, 90, 100.93, 90
R / Rfree (%) 16.9 / 20.1

Other elements in 7fqj:

The structure of Crystal Structure of Human Legumain in Complex with (2S)-N-[(1S)-3- Amino-1-Cyano-3-Oxopropyl]-1-[1-[4-[(2,4-Difluorophenyl) Methoxy]Phenyl]Cyclopropanecarbonyl]Pyrrolidine-2-Carboxamide also contains other interesting chemical elements:

Fluorine (F) 8 atoms

Magnesium Binding Sites:

The binding sites of Magnesium atom in the Crystal Structure of Human Legumain in Complex with (2S)-N-[(1S)-3- Amino-1-Cyano-3-Oxopropyl]-1-[1-[4-[(2,4-Difluorophenyl) Methoxy]Phenyl]Cyclopropanecarbonyl]Pyrrolidine-2-Carboxamide (pdb code 7fqj). This binding sites where shown within 5.0 Angstroms radius around Magnesium atom.
In total only one binding site of Magnesium was determined in the Crystal Structure of Human Legumain in Complex with (2S)-N-[(1S)-3- Amino-1-Cyano-3-Oxopropyl]-1-[1-[4-[(2,4-Difluorophenyl) Methoxy]Phenyl]Cyclopropanecarbonyl]Pyrrolidine-2-Carboxamide, PDB code: 7fqj:

Magnesium binding site 1 out of 1 in 7fqj

Go back to Magnesium Binding Sites List in 7fqj
Magnesium binding site 1 out of 1 in the Crystal Structure of Human Legumain in Complex with (2S)-N-[(1S)-3- Amino-1-Cyano-3-Oxopropyl]-1-[1-[4-[(2,4-Difluorophenyl) Methoxy]Phenyl]Cyclopropanecarbonyl]Pyrrolidine-2-Carboxamide


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 1 of Crystal Structure of Human Legumain in Complex with (2S)-N-[(1S)-3- Amino-1-Cyano-3-Oxopropyl]-1-[1-[4-[(2,4-Difluorophenyl) Methoxy]Phenyl]Cyclopropanecarbonyl]Pyrrolidine-2-Carboxamide within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Mg503

b:32.5
occ:1.00
 OG1 B:FLC502 2.1 34.9 1.0
O B:HOH743 2.1 29.9 1.0
O B:HOH713 2.1 32.2 1.0
OB1 B:FLC502 2.1 35.0 1.0
OHB B:FLC502 2.1 32.2 1.0
O B:GLY26 2.1 28.7 1.0
CBC B:FLC502 2.9 36.0 1.0
CB B:FLC502 3.0 33.5 1.0
CGC B:FLC502 3.2 35.2 1.0
C B:GLY26 3.4 27.1 1.0
CG B:FLC502 3.6 33.7 1.0
N B:GLY26 3.9 29.7 1.0
NE2 B:HIS29 3.9 15.3 1.0
O B:HOH767 4.1 42.9 1.0
O B:GLN138 4.1 18.9 1.0
OB2 B:FLC502 4.2 38.5 1.0
CA B:GLY26 4.2 28.9 1.0
OG2 B:FLC502 4.2 37.8 1.0
OA1 B:FLC502 4.3 29.3 1.0
N B:GLY27 4.3 24.0 1.0
CA B:FLC502 4.4 32.7 1.0
CA B:GLY27 4.6 22.1 1.0
CD2 B:HIS29 4.6 14.8 1.0
C B:GLY27 4.7 19.4 1.0
CAC B:FLC502 4.8 33.6 1.0
CE1 B:HIS140 4.9 15.5 1.0
CE1 B:HIS29 4.9 16.1 1.0
O B:GLY27 5.0 20.1 1.0
NE2 B:HIS140 5.0 15.9 1.0

Reference:

B.Bartels, B.Kuhn, J.Benz, M.G.Rudolph. Crystal Structure of A Human Legumain Complex To Be Published.
Page generated: Wed Oct 2 21:36:07 2024

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