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Calcium in PDB 4b0o: Crystal Structure of Soman-Aged Human Butyrylcholinesterase in Complex with Benzyl Pyridinium-4-Methyltrichloroacetimidate

Enzymatic activity of Crystal Structure of Soman-Aged Human Butyrylcholinesterase in Complex with Benzyl Pyridinium-4-Methyltrichloroacetimidate

All present enzymatic activity of Crystal Structure of Soman-Aged Human Butyrylcholinesterase in Complex with Benzyl Pyridinium-4-Methyltrichloroacetimidate:
3.1.1.8;

Protein crystallography data

The structure of Crystal Structure of Soman-Aged Human Butyrylcholinesterase in Complex with Benzyl Pyridinium-4-Methyltrichloroacetimidate, PDB code: 4b0o was solved by M.Wandhammer, M.De Koning, M.Van Grol, D.Noort, M.Goeldner, F.Nachon, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 30.827 / 2.36
Space group I 4 2 2
Cell size a, b, c (Å), α, β, γ (°) 155.510, 155.510, 128.460, 90.00, 90.00, 90.00
R / Rfree (%) 16.85 / 20.44

Other elements in 4b0o:

The structure of Crystal Structure of Soman-Aged Human Butyrylcholinesterase in Complex with Benzyl Pyridinium-4-Methyltrichloroacetimidate also contains other interesting chemical elements:

Bromine (Br) 1 atom
Chlorine (Cl) 11 atoms
Sodium (Na) 2 atoms

Calcium Binding Sites:

The binding sites of Calcium atom in the Crystal Structure of Soman-Aged Human Butyrylcholinesterase in Complex with Benzyl Pyridinium-4-Methyltrichloroacetimidate (pdb code 4b0o). This binding sites where shown within 5.0 Angstroms radius around Calcium atom.
In total 2 binding sites of Calcium where determined in the Crystal Structure of Soman-Aged Human Butyrylcholinesterase in Complex with Benzyl Pyridinium-4-Methyltrichloroacetimidate, PDB code: 4b0o:
Jump to Calcium binding site number: 1; 2;

Calcium binding site 1 out of 2 in 4b0o

Go back to Calcium Binding Sites List in 4b0o
Calcium binding site 1 out of 2 in the Crystal Structure of Soman-Aged Human Butyrylcholinesterase in Complex with Benzyl Pyridinium-4-Methyltrichloroacetimidate


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 1 of Crystal Structure of Soman-Aged Human Butyrylcholinesterase in Complex with Benzyl Pyridinium-4-Methyltrichloroacetimidate within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Ca1303

b:79.4
occ:1.00
 O A:HOH2271 3.1 49.7 1.0
OH A:TYR420 3.2 39.2 1.0
NH1 A:ARG515 3.9 45.0 1.0
CZ A:TYR420 4.2 34.5 1.0
CE2 A:TYR420 4.2 31.2 1.0
CE A:LYS323 4.2 53.7 1.0
CG A:LYS323 4.3 38.1 1.0
O A:HOH2270 4.4 52.3 1.0
CD A:LYS323 4.4 46.5 1.0
NZ A:LYS323 4.5 62.1 1.0
NH2 A:ARG515 4.5 33.0 1.0
CZ A:ARG515 4.6 44.3 1.0
O A:HOH2263 4.7 45.1 1.0

Calcium binding site 2 out of 2 in 4b0o

Go back to Calcium Binding Sites List in 4b0o
Calcium binding site 2 out of 2 in the Crystal Structure of Soman-Aged Human Butyrylcholinesterase in Complex with Benzyl Pyridinium-4-Methyltrichloroacetimidate


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 2 of Crystal Structure of Soman-Aged Human Butyrylcholinesterase in Complex with Benzyl Pyridinium-4-Methyltrichloroacetimidate within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Ca1304

b:74.9
occ:1.00
 O A:HOH2242 3.2 59.9 1.0
OG1 A:THR488 3.6 51.9 1.0
N A:THR488 3.6 56.9 1.0
CB A:THR508 3.7 48.7 1.0
CA A:SER487 4.0 62.2 1.0
CG2 A:THR508 4.0 37.4 1.0
C A:SER487 4.3 64.3 1.0
CB A:THR488 4.4 47.4 1.0
OG1 A:THR508 4.4 58.8 1.0
CB A:SER487 4.5 57.2 1.0
CA A:THR488 4.6 46.7 1.0
OG A:SER487 4.7 60.2 1.0
O A:ASN486 4.7 70.9 1.0
N A:THR508 4.8 51.5 1.0
CA A:THR508 4.8 49.0 1.0
O A:THR508 4.9 52.4 1.0

Reference:

M.Wandhammer, M.De Koning, M.Van Grol, M.Loiodice, L.Saurel, D.Noort, M.Goeldner, F.Nachon. A Step Toward the Reactivation of Aged Cholinesterases - Crystal Structure of Ligands Binding to Aged Human Butyrylcholinesterase Chem.Biol.Interact V. 203 19 2013.
ISSN: ISSN 0009-2797
PubMed: 22922115
DOI: 10.1016/J.CBI.2012.08.005
Page generated: Sat Dec 12 04:40:17 2020

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