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Ytterbium in PDB 3fh7: Leukotriene A4 Hydrolase Complexed with Inhibitor 4-[(2S)-2-{[4-(4- Chlorophenoxy)Phenoxy]Methyl}Pyrrolidin-1-Yl]Butanoate.

Enzymatic activity of Leukotriene A4 Hydrolase Complexed with Inhibitor 4-[(2S)-2-{[4-(4- Chlorophenoxy)Phenoxy]Methyl}Pyrrolidin-1-Yl]Butanoate.

All present enzymatic activity of Leukotriene A4 Hydrolase Complexed with Inhibitor 4-[(2S)-2-{[4-(4- Chlorophenoxy)Phenoxy]Methyl}Pyrrolidin-1-Yl]Butanoate.:
3.3.2.6;

Protein crystallography data

The structure of Leukotriene A4 Hydrolase Complexed with Inhibitor 4-[(2S)-2-{[4-(4- Chlorophenoxy)Phenoxy]Methyl}Pyrrolidin-1-Yl]Butanoate., PDB code: 3fh7 was solved by B.Mamat, D.R.Davies, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 50.00 / 2.05
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 77.819, 86.993, 99.227, 90.00, 90.00, 90.00
R / Rfree (%) 16.9 / 21.4

Other elements in 3fh7:

The structure of Leukotriene A4 Hydrolase Complexed with Inhibitor 4-[(2S)-2-{[4-(4- Chlorophenoxy)Phenoxy]Methyl}Pyrrolidin-1-Yl]Butanoate. also contains other interesting chemical elements:

Chlorine (Cl) 1 atom
Zinc (Zn) 1 atom

Ytterbium Binding Sites:

The binding sites of Ytterbium atom in the Leukotriene A4 Hydrolase Complexed with Inhibitor 4-[(2S)-2-{[4-(4- Chlorophenoxy)Phenoxy]Methyl}Pyrrolidin-1-Yl]Butanoate. (pdb code 3fh7). This binding sites where shown within 5.0 Angstroms radius around Ytterbium atom.
In total 3 binding sites of Ytterbium where determined in the Leukotriene A4 Hydrolase Complexed with Inhibitor 4-[(2S)-2-{[4-(4- Chlorophenoxy)Phenoxy]Methyl}Pyrrolidin-1-Yl]Butanoate., PDB code: 3fh7:
Jump to Ytterbium binding site number: 1; 2; 3;

Ytterbium binding site 1 out of 3 in 3fh7

Go back to Ytterbium Binding Sites List in 3fh7
Ytterbium binding site 1 out of 3 in the Leukotriene A4 Hydrolase Complexed with Inhibitor 4-[(2S)-2-{[4-(4- Chlorophenoxy)Phenoxy]Methyl}Pyrrolidin-1-Yl]Butanoate.


Mono view


Stereo pair view

A full contact list of Ytterbium with other atoms in the Yb binding site number 1 of Leukotriene A4 Hydrolase Complexed with Inhibitor 4-[(2S)-2-{[4-(4- Chlorophenoxy)Phenoxy]Methyl}Pyrrolidin-1-Yl]Butanoate. within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Yb1002

b:24.0
occ:1.00
 O A:HOH1134 2.0 24.8 1.0
O A:HOH1050 2.3 25.1 1.0
OD1 A:ASP481 2.4 23.9 1.0
O A:HOH1051 2.4 15.4 1.0
O A:ACT611 2.4 22.5 1.0
OXT A:ACT611 2.5 24.5 1.0
OD2 A:ASP481 2.5 23.0 1.0
CG A:ASP481 2.8 24.6 1.0
C A:ACT611 2.8 23.1 1.0
CB A:ASP481 4.3 23.9 1.0
OD2 A:ASP482 4.4 22.2 1.0
CH3 A:ACT611 4.4 21.6 1.0
OD1 A:ASP482 4.4 26.0 1.0
CG A:ASP482 4.7 25.5 1.0
CB A:LYS479 4.8 22.0 1.0
O A:HOH1067 5.0 40.6 1.0

Ytterbium binding site 2 out of 3 in 3fh7

Go back to Ytterbium Binding Sites List in 3fh7
Ytterbium binding site 2 out of 3 in the Leukotriene A4 Hydrolase Complexed with Inhibitor 4-[(2S)-2-{[4-(4- Chlorophenoxy)Phenoxy]Methyl}Pyrrolidin-1-Yl]Butanoate.


Mono view


Stereo pair view

A full contact list of Ytterbium with other atoms in the Yb binding site number 2 of Leukotriene A4 Hydrolase Complexed with Inhibitor 4-[(2S)-2-{[4-(4- Chlorophenoxy)Phenoxy]Methyl}Pyrrolidin-1-Yl]Butanoate. within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Yb1003

b:40.1
occ:0.50
 OD1 A:ASP175 2.3 33.4 1.0
CG A:ASP175 3.3 31.7 1.0
OD2 A:ASP175 3.7 32.5 1.0
CB A:ASP175 4.6 30.0 1.0
CA A:ASP175 4.9 29.6 1.0
O A:ASP175 5.0 31.2 1.0

Ytterbium binding site 3 out of 3 in 3fh7

Go back to Ytterbium Binding Sites List in 3fh7
Ytterbium binding site 3 out of 3 in the Leukotriene A4 Hydrolase Complexed with Inhibitor 4-[(2S)-2-{[4-(4- Chlorophenoxy)Phenoxy]Methyl}Pyrrolidin-1-Yl]Butanoate.


Mono view


Stereo pair view

A full contact list of Ytterbium with other atoms in the Yb binding site number 3 of Leukotriene A4 Hydrolase Complexed with Inhibitor 4-[(2S)-2-{[4-(4- Chlorophenoxy)Phenoxy]Methyl}Pyrrolidin-1-Yl]Butanoate. within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Yb1005

b:66.1
occ:1.00
 O A:HOH962 3.5 39.9 1.0
OD1 A:ASP610 4.2 56.4 1.0
N A:ASP610 4.2 50.4 1.0
CA A:ASP610 4.3 52.5 1.0
O A:HOH1118 4.3 41.6 1.0

Reference:

V.Sandanayaka, B.Mamat, R.K.Mishra, J.Winger, M.Krohn, L.M.Zhou, M.Keyvan, L.Enache, D.Sullins, E.Onua, J.Zhang, G.Halldorsdottir, H.Sigthorsdottir, A.Thorlaksdottir, G.Sigthorsson, M.Thorsteinnsdottir, D.R.Davies, L.J.Stewart, D.E.Zembower, T.Andresson, A.S.Kiselyov, J.Singh, M.E.Gurney. Discovery of 4-[(2S)-2-{[4-(4-Chlorophenoxy) Phenoxy]Methyl}-1-Pyrrolidinyl]Butanoic Acid (Dg-051) As A Novel Leukotriene A4 Hydrolase Inhibitor of Leukotriene B4 Biosynthesis. J.Med.Chem. V. 53 573 2010.
ISSN: ISSN 0022-2623
PubMed: 19950900
DOI: 10.1021/JM900838G
Page generated: Sat Oct 12 21:04:27 2024

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