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Fluorine in PDB 2vj7: Human Bace-1 in Complex with 3-(Ethylamino)-N-((1S,2R)-2-Hydroxy-1- (Phenylmethyl)-3-(((3-(Trifluoromethyl)Phenyl)Methyl)Amino)Propyl)-5- (2-Oxo-1-Pyrrolidinyl)Benzamide

Enzymatic activity of Human Bace-1 in Complex with 3-(Ethylamino)-N-((1S,2R)-2-Hydroxy-1- (Phenylmethyl)-3-(((3-(Trifluoromethyl)Phenyl)Methyl)Amino)Propyl)-5- (2-Oxo-1-Pyrrolidinyl)Benzamide

All present enzymatic activity of Human Bace-1 in Complex with 3-(Ethylamino)-N-((1S,2R)-2-Hydroxy-1- (Phenylmethyl)-3-(((3-(Trifluoromethyl)Phenyl)Methyl)Amino)Propyl)-5- (2-Oxo-1-Pyrrolidinyl)Benzamide:
3.4.23.46;

Protein crystallography data

The structure of Human Bace-1 in Complex with 3-(Ethylamino)-N-((1S,2R)-2-Hydroxy-1- (Phenylmethyl)-3-(((3-(Trifluoromethyl)Phenyl)Methyl)Amino)Propyl)-5- (2-Oxo-1-Pyrrolidinyl)Benzamide, PDB code: 2vj7 was solved by B.Clarke, E.Demont, C.Dingwall, R.Dunsdon, A.Faller, J.Hawkins, I.Hussain, D.Macpherson, G.Maile, R.Matico, P.Milner, J.Mosley, A.Naylor, A.O'brien, S.Redshaw, D.Riddell, P.Rowland, V.Soleil, K.Smith, S.Stanway, G.Stemp, S.Sweitzer, P.Theobald, D.Vesey, D.S.Walter, J.Ward, G.Wayne, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 25.00 / 1.60
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 48.335, 77.214, 103.928, 90.00, 90.00, 90.00
R / Rfree (%) n/a / n/a

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Human Bace-1 in Complex with 3-(Ethylamino)-N-((1S,2R)-2-Hydroxy-1- (Phenylmethyl)-3-(((3-(Trifluoromethyl)Phenyl)Methyl)Amino)Propyl)-5- (2-Oxo-1-Pyrrolidinyl)Benzamide (pdb code 2vj7). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the Human Bace-1 in Complex with 3-(Ethylamino)-N-((1S,2R)-2-Hydroxy-1- (Phenylmethyl)-3-(((3-(Trifluoromethyl)Phenyl)Methyl)Amino)Propyl)-5- (2-Oxo-1-Pyrrolidinyl)Benzamide, PDB code: 2vj7:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in 2vj7

Go back to Fluorine Binding Sites List in 2vj7
Fluorine binding site 1 out of 3 in the Human Bace-1 in Complex with 3-(Ethylamino)-N-((1S,2R)-2-Hydroxy-1- (Phenylmethyl)-3-(((3-(Trifluoromethyl)Phenyl)Methyl)Amino)Propyl)-5- (2-Oxo-1-Pyrrolidinyl)Benzamide


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Human Bace-1 in Complex with 3-(Ethylamino)-N-((1S,2R)-2-Hydroxy-1- (Phenylmethyl)-3-(((3-(Trifluoromethyl)Phenyl)Methyl)Amino)Propyl)-5- (2-Oxo-1-Pyrrolidinyl)Benzamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1448

b:14.1
occ:1.00
 F74 A:VG61448 0.0 14.1 1.0
C73 A:VG61448 1.3 16.0 1.0
F76 A:VG61448 2.2 14.7 1.0
F75 A:VG61448 2.2 13.1 1.0
C67 A:VG61448 2.4 14.0 1.0
C68 A:VG61448 2.9 13.8 1.0
C66 A:VG61448 3.6 14.4 1.0
O A:HOH2031 3.6 13.9 1.0
O A:HOH2136 3.6 23.9 1.0
CD1 A:ILE187 3.8 14.4 1.0
O A:ILE187 3.8 14.7 1.0
OH A:TYR259 3.9 20.9 1.0
CB A:ILE187 4.1 15.7 1.0
O A:GLY95 4.1 10.0 1.0
CB A:SER96 4.1 12.1 1.0
CA A:SER96 4.1 9.6 1.0
CE1 A:TYR259 4.2 14.6 1.0
CG1 A:ILE187 4.2 13.8 1.0
C61 A:VG61448 4.3 14.1 1.0
CZ A:TYR259 4.4 15.8 1.0
C A:ILE187 4.7 13.9 1.0
C65 A:VG61448 4.8 14.8 1.0
CG2 A:ILE187 4.9 16.6 1.0
N A:SER97 4.9 10.5 1.0
C A:GLY95 5.0 10.2 1.0

Fluorine binding site 2 out of 3 in 2vj7

Go back to Fluorine Binding Sites List in 2vj7
Fluorine binding site 2 out of 3 in the Human Bace-1 in Complex with 3-(Ethylamino)-N-((1S,2R)-2-Hydroxy-1- (Phenylmethyl)-3-(((3-(Trifluoromethyl)Phenyl)Methyl)Amino)Propyl)-5- (2-Oxo-1-Pyrrolidinyl)Benzamide


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Human Bace-1 in Complex with 3-(Ethylamino)-N-((1S,2R)-2-Hydroxy-1- (Phenylmethyl)-3-(((3-(Trifluoromethyl)Phenyl)Methyl)Amino)Propyl)-5- (2-Oxo-1-Pyrrolidinyl)Benzamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1448

b:13.1
occ:1.00
 F75 A:VG61448 0.0 13.1 1.0
C73 A:VG61448 1.3 16.0 1.0
F76 A:VG61448 2.2 14.7 1.0
F74 A:VG61448 2.2 14.1 1.0
C67 A:VG61448 2.3 14.0 1.0
C68 A:VG61448 3.1 13.8 1.0
C66 A:VG61448 3.4 14.4 1.0
CB A:SER96 3.4 12.1 1.0
CE1 A:TYR132 3.4 11.8 1.0
CD1 A:TYR132 3.5 11.4 1.0
O A:HOH2031 3.7 13.9 1.0
CG1 A:VAL130 3.7 15.6 1.0
CA A:SER96 4.3 9.6 1.0
C61 A:VG61448 4.4 14.1 1.0
O A:GLY95 4.5 10.0 1.0
OG A:SER96 4.5 12.1 1.0
CZ A:TYR132 4.6 12.7 1.0
O13 A:VG61448 4.6 12.9 1.0
C65 A:VG61448 4.6 14.8 1.0
CG A:TYR132 4.6 13.8 1.0
O A:PRO131 4.8 17.1 1.0
O A:HOH2029 4.9 13.3 1.0
C64 A:VG61448 5.0 15.0 1.0

Fluorine binding site 3 out of 3 in 2vj7

Go back to Fluorine Binding Sites List in 2vj7
Fluorine binding site 3 out of 3 in the Human Bace-1 in Complex with 3-(Ethylamino)-N-((1S,2R)-2-Hydroxy-1- (Phenylmethyl)-3-(((3-(Trifluoromethyl)Phenyl)Methyl)Amino)Propyl)-5- (2-Oxo-1-Pyrrolidinyl)Benzamide


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Human Bace-1 in Complex with 3-(Ethylamino)-N-((1S,2R)-2-Hydroxy-1- (Phenylmethyl)-3-(((3-(Trifluoromethyl)Phenyl)Methyl)Amino)Propyl)-5- (2-Oxo-1-Pyrrolidinyl)Benzamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1448

b:14.7
occ:1.00
 F76 A:VG61448 0.0 14.7 1.0
C73 A:VG61448 1.3 16.0 1.0
F75 A:VG61448 2.2 13.1 1.0
F74 A:VG61448 2.2 14.1 1.0
C67 A:VG61448 2.4 14.0 1.0
C66 A:VG61448 2.8 14.4 1.0
O A:HOH2136 3.3 23.9 1.0
C68 A:VG61448 3.7 13.8 1.0
NH2 A:ARG189 3.8 30.7 1.0
NE A:ARG189 4.0 29.3 1.0
O A:PRO131 4.1 17.1 1.0
CZ A:ARG189 4.2 31.1 1.0
CG1 A:VAL130 4.2 15.6 1.0
C65 A:VG61448 4.3 14.8 1.0
O A:HOH2031 4.3 13.9 1.0
O A:HOH2045 4.3 95.0 1.0
O A:ILE187 4.4 14.7 1.0
CG A:ARG189 4.8 20.7 1.0
OH A:TYR259 4.8 20.9 1.0
C61 A:VG61448 4.9 14.1 1.0
CD A:ARG189 5.0 25.5 1.0
C A:PRO131 5.0 16.1 1.0

Reference:

B.Clarke, E.Demont, C.Dingwall, R.Dunsdon, A.Faller, J.Hawkins, I.Hussain, D.Macpherson, G.Maile, R.Matico, P.Milner, J.Mosley, A.Naylor, A.O'brien, S.Redshaw, D.Riddell, P.Rowland, V.Soleil, K.Smith, S.Stanway, G.Stemp, S.Sweitzer, P.Theobald, D.Vesey, D.S.Walter, J.Ward, G.Wayne. Bace-1 Inhibitors Part 2: Identification of Hydroxy Ethylamines (Heas) with Reduced Peptidic Character. Bioorg.Med.Chem.Lett. V. 18 1017 2008.
ISSN: ISSN 0960-894X
PubMed: 18166458
DOI: 10.1016/J.BMCL.2007.12.019
Page generated: Wed Jul 31 16:16:16 2024

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