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Fluorine in PDB 3cd0: Thermodynamic and Structure Guided Design of Statin Hmg-Coa Reductase Inhibitors

Enzymatic activity of Thermodynamic and Structure Guided Design of Statin Hmg-Coa Reductase Inhibitors

All present enzymatic activity of Thermodynamic and Structure Guided Design of Statin Hmg-Coa Reductase Inhibitors:
1.1.1.34;

Protein crystallography data

The structure of Thermodynamic and Structure Guided Design of Statin Hmg-Coa Reductase Inhibitors, PDB code: 3cd0 was solved by A.Pavlovsky, R.W.Sarver, M.S.Harris, B.C.Finzel, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 50.00 / 2.40
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 73.681, 173.957, 76.399, 90.00, 119.06, 90.00
R / Rfree (%) 19 / 23.8

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Thermodynamic and Structure Guided Design of Statin Hmg-Coa Reductase Inhibitors (pdb code 3cd0). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 8 binding sites of Fluorine where determined in the Thermodynamic and Structure Guided Design of Statin Hmg-Coa Reductase Inhibitors, PDB code: 3cd0:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8;

Fluorine binding site 1 out of 8 in 3cd0

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Fluorine binding site 1 out of 8 in the Thermodynamic and Structure Guided Design of Statin Hmg-Coa Reductase Inhibitors


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Thermodynamic and Structure Guided Design of Statin Hmg-Coa Reductase Inhibitors within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F1

b:40.3
occ:1.00
 F2 B:6HI1 0.0 40.3 1.0
C29 B:6HI1 1.3 38.4 1.0
C23 B:6HI1 2.4 37.9 1.0
C20 B:6HI1 2.4 37.7 1.0
CB A:ALA564 3.2 32.7 1.0
C A:ALA564 3.6 32.5 1.0
C26 B:6HI1 3.6 36.7 1.0
C17 B:6HI1 3.7 36.8 1.0
O A:ALA564 3.7 32.4 1.0
N A:SER565 3.9 32.3 1.0
CA A:ALA564 4.0 32.6 1.0
C32 B:6HI1 4.1 35.8 1.0
CA A:SER565 4.4 32.1 1.0

Fluorine binding site 2 out of 8 in 3cd0

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Fluorine binding site 2 out of 8 in the Thermodynamic and Structure Guided Design of Statin Hmg-Coa Reductase Inhibitors


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Thermodynamic and Structure Guided Design of Statin Hmg-Coa Reductase Inhibitors within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F1

b:41.0
occ:1.00
 F1 B:6HI1 0.0 41.0 1.0
C30 B:6HI1 1.3 39.0 1.0
C24 B:6HI1 2.4 38.4 1.0
C15 B:6HI1 2.4 38.1 1.0
OG B:SER661 3.0 44.5 1.0
NH1 B:ARG590 3.1 35.5 1.0
CG1 B:VAL683 3.3 32.7 1.0
CB B:SER661 3.3 43.3 1.0
C21 B:6HI1 3.6 37.7 1.0
C18 B:6HI1 3.7 37.2 1.0
CD B:ARG590 3.8 35.0 1.0
NE2 A:HIS861 3.9 58.3 1.0
CZ B:ARG590 4.0 35.6 1.0
C27 B:6HI1 4.1 36.2 1.0
NE B:ARG590 4.2 35.2 1.0
CG2 B:VAL683 4.3 33.1 1.0
CB B:VAL683 4.4 32.6 1.0
CE1 A:HIS861 4.5 58.4 1.0
CA B:SER661 4.5 43.3 1.0
O B:HOH989 4.5 65.3 1.0
CD2 A:HIS861 5.0 57.4 1.0

Fluorine binding site 3 out of 8 in 3cd0

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Fluorine binding site 3 out of 8 in the Thermodynamic and Structure Guided Design of Statin Hmg-Coa Reductase Inhibitors


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Thermodynamic and Structure Guided Design of Statin Hmg-Coa Reductase Inhibitors within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F2

b:36.0
occ:1.00
 F2 B:6HI2 0.0 36.0 1.0
C29 B:6HI2 1.3 34.5 1.0
C23 B:6HI2 2.4 34.1 1.0
C20 B:6HI2 2.4 34.1 1.0
CB B:ALA564 3.1 26.7 1.0
C26 B:6HI2 3.6 33.6 1.0
C B:ALA564 3.6 26.9 1.0
C17 B:6HI2 3.6 33.3 1.0
O B:HOH1004 3.7 32.3 1.0
O B:ALA564 3.8 27.1 1.0
N B:SER565 3.9 26.9 1.0
O B:HOH1041 3.9 32.4 1.0
CA B:ALA564 4.0 27.1 1.0
C32 B:6HI2 4.1 32.8 1.0
CA B:SER565 4.4 26.8 1.0
O B:CYS561 5.0 27.9 1.0

Fluorine binding site 4 out of 8 in 3cd0

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Fluorine binding site 4 out of 8 in the Thermodynamic and Structure Guided Design of Statin Hmg-Coa Reductase Inhibitors


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Thermodynamic and Structure Guided Design of Statin Hmg-Coa Reductase Inhibitors within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F2

b:39.2
occ:1.00
 F1 B:6HI2 0.0 39.2 1.0
C30 B:6HI2 1.3 36.7 1.0
C24 B:6HI2 2.3 36.7 1.0
C15 B:6HI2 2.4 36.3 1.0
OG A:SER661 3.0 39.0 1.0
CB A:SER661 3.2 37.3 1.0
C18 B:6HI2 3.6 35.2 1.0
C21 B:6HI2 3.6 35.6 1.0
O A:HOH995 3.7 52.9 1.0
NE A:ARG590 3.7 27.7 1.0
NH2 A:ARG590 3.8 29.7 1.0
CG1 A:VAL683 3.9 29.0 1.0
CZ A:ARG590 4.1 27.9 1.0
C27 B:6HI2 4.1 33.8 1.0
CB A:VAL683 4.4 28.1 1.0
CA A:SER661 4.5 37.4 1.0
CD A:ARG590 4.7 27.5 1.0
O A:HOH977 4.8 47.2 1.0

Fluorine binding site 5 out of 8 in 3cd0

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Fluorine binding site 5 out of 8 in the Thermodynamic and Structure Guided Design of Statin Hmg-Coa Reductase Inhibitors


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of Thermodynamic and Structure Guided Design of Statin Hmg-Coa Reductase Inhibitors within 5.0Å range:
probe atom residue distance (Å) B Occ
C:F4

b:42.7
occ:1.00
 F2 C:6HI4 0.0 42.7 1.0
C29 C:6HI4 1.3 40.8 1.0
C20 C:6HI4 2.4 40.0 1.0
C23 C:6HI4 2.4 40.5 1.0
CB D:ALA564 3.1 33.4 1.0
C17 C:6HI4 3.6 39.8 1.0
C26 C:6HI4 3.6 40.2 1.0
O D:HOH1035 3.8 46.2 1.0
C D:ALA564 3.8 33.5 1.0
O D:ALA564 3.8 34.1 1.0
CA D:ALA564 4.1 33.6 1.0
C32 C:6HI4 4.1 40.3 1.0
N D:SER565 4.3 33.1 1.0
CA D:SER565 4.8 32.8 1.0

Fluorine binding site 6 out of 8 in 3cd0

Go back to Fluorine Binding Sites List in 3cd0
Fluorine binding site 6 out of 8 in the Thermodynamic and Structure Guided Design of Statin Hmg-Coa Reductase Inhibitors


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of Thermodynamic and Structure Guided Design of Statin Hmg-Coa Reductase Inhibitors within 5.0Å range:
probe atom residue distance (Å) B Occ
C:F4

b:45.9
occ:1.00
 F1 C:6HI4 0.0 45.9 1.0
C30 C:6HI4 1.3 42.0 1.0
C24 C:6HI4 2.3 41.3 1.0
C15 C:6HI4 2.4 41.2 1.0
CG1 C:VAL683 3.1 34.9 1.0
NE C:ARG590 3.3 37.5 1.0
NH2 C:ARG590 3.5 38.2 1.0
C21 C:6HI4 3.6 40.3 1.0
C18 C:6HI4 3.6 40.5 1.0
CZ C:ARG590 3.6 37.8 1.0
CB C:SER661 3.8 49.0 1.0
O C:HOH988 4.1 59.1 1.0
C27 C:6HI4 4.1 39.2 1.0
CD C:ARG590 4.2 36.1 1.0
CG2 C:VAL683 4.2 34.9 1.0
CB C:VAL683 4.3 34.5 1.0
OG C:SER661 4.6 49.7 1.0
NH1 C:ARG590 4.7 37.2 1.0
CG C:ARG590 4.7 34.5 1.0
C C:VAL683 4.7 33.3 1.0
O C:VAL683 4.7 33.8 1.0
CA C:SER661 4.8 49.0 1.0
N C:SER684 4.9 32.1 1.0

Fluorine binding site 7 out of 8 in 3cd0

Go back to Fluorine Binding Sites List in 3cd0
Fluorine binding site 7 out of 8 in the Thermodynamic and Structure Guided Design of Statin Hmg-Coa Reductase Inhibitors


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 7 of Thermodynamic and Structure Guided Design of Statin Hmg-Coa Reductase Inhibitors within 5.0Å range:
probe atom residue distance (Å) B Occ
D:F3

b:39.2
occ:1.00
 F2 D:6HI3 0.0 39.2 1.0
C29 D:6HI3 1.3 38.3 1.0
C20 D:6HI3 2.4 38.0 1.0
C23 D:6HI3 2.4 37.9 1.0
CB C:ALA564 3.1 30.4 1.0
C17 D:6HI3 3.6 38.0 1.0
C26 D:6HI3 3.6 37.8 1.0
C C:ALA564 3.7 30.4 1.0
O C:ALA564 3.8 30.6 1.0
CA C:ALA564 4.0 30.3 1.0
N C:SER565 4.0 30.4 1.0
C32 D:6HI3 4.1 37.5 1.0
CA C:SER565 4.5 30.4 1.0

Fluorine binding site 8 out of 8 in 3cd0

Go back to Fluorine Binding Sites List in 3cd0
Fluorine binding site 8 out of 8 in the Thermodynamic and Structure Guided Design of Statin Hmg-Coa Reductase Inhibitors


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 8 of Thermodynamic and Structure Guided Design of Statin Hmg-Coa Reductase Inhibitors within 5.0Å range:
probe atom residue distance (Å) B Occ
D:F3

b:39.6
occ:1.00
 F1 D:6HI3 0.0 39.6 1.0
C30 D:6HI3 1.3 37.0 1.0
C24 D:6HI3 2.4 36.5 1.0
C15 D:6HI3 2.4 36.7 1.0
CG1 D:VAL683 3.3 28.9 1.0
CB D:SER661 3.4 37.4 1.0
NE D:ARG590 3.4 27.4 1.0
NH2 D:ARG590 3.5 29.2 1.0
C21 D:6HI3 3.6 35.2 1.0
C18 D:6HI3 3.6 36.3 1.0
CZ D:ARG590 3.7 27.9 1.0
C27 D:6HI3 4.1 34.9 1.0
OG D:SER661 4.1 37.8 1.0
CG2 D:VAL683 4.2 29.4 1.0
CD D:ARG590 4.3 27.0 1.0
O D:HOH1007 4.3 59.9 1.0
CB D:VAL683 4.4 28.8 1.0
CA D:SER661 4.5 37.3 1.0
CE D:MET657 4.5 44.1 1.0
NH1 D:ARG590 4.8 28.0 1.0
CG D:ARG590 4.8 26.7 1.0
C D:VAL683 5.0 28.1 1.0

Reference:

R.W.Sarver, E.Bills, G.Bolton, L.D.Bratton, N.L.Caspers, J.B.Dunbar, M.S.Harris, R.H.Hutchings, R.M.Kennedy, S.D.Larsen, A.Pavlovsky, J.A.Pfefferkorn, G.Bainbridge. Thermodynamic and Structure Guided Design of Statin Based Inhibitors of 3-Hydroxy-3-Methylglutaryl Coenzyme A Reductase. J.Med.Chem. V. 51 3804 2008.
ISSN: ISSN 0022-2623
PubMed: 18540668
DOI: 10.1021/JM7015057
Page generated: Wed Jul 31 17:26:21 2024

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