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Fluorine in PDB 2wf0: Human Bace-1 in Complex with 4-Ethyl-N-((1S,2R)-2-Hydroxy-1- (Phenylmethyl)-3-(((3-(Trifluoromethyl)Phenyl)Methyl)Amino)Propyl)-8- (2-Oxo-1-Pyrrolidinyl)-6-Quinolinecarboxamide

Enzymatic activity of Human Bace-1 in Complex with 4-Ethyl-N-((1S,2R)-2-Hydroxy-1- (Phenylmethyl)-3-(((3-(Trifluoromethyl)Phenyl)Methyl)Amino)Propyl)-8- (2-Oxo-1-Pyrrolidinyl)-6-Quinolinecarboxamide

All present enzymatic activity of Human Bace-1 in Complex with 4-Ethyl-N-((1S,2R)-2-Hydroxy-1- (Phenylmethyl)-3-(((3-(Trifluoromethyl)Phenyl)Methyl)Amino)Propyl)-8- (2-Oxo-1-Pyrrolidinyl)-6-Quinolinecarboxamide:
3.4.23.46;

Protein crystallography data

The structure of Human Bace-1 in Complex with 4-Ethyl-N-((1S,2R)-2-Hydroxy-1- (Phenylmethyl)-3-(((3-(Trifluoromethyl)Phenyl)Methyl)Amino)Propyl)-8- (2-Oxo-1-Pyrrolidinyl)-6-Quinolinecarboxamide, PDB code: 2wf0 was solved by N.Charrier, B.Clarke, L.Cutler, E.Demont, C.Dingwall, R.Dunsdon, J.Hawkins, C.Howes, J.Hubbard, I.Hussain, G.Maile, R.Matico, J.Mosley, A.Naylor, A.O'brien, S.Redshaw, P.Rowland, V.Soleil, K.J.Smith, S.Sweitzer, P.Theobald, D.Vesey, D.S.Walter, G.Wayne, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 23.00 / 1.60
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 48.368, 76.715, 104.183, 90.00, 90.00, 90.00
R / Rfree (%) 18.8 / 20.3

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Human Bace-1 in Complex with 4-Ethyl-N-((1S,2R)-2-Hydroxy-1- (Phenylmethyl)-3-(((3-(Trifluoromethyl)Phenyl)Methyl)Amino)Propyl)-8- (2-Oxo-1-Pyrrolidinyl)-6-Quinolinecarboxamide (pdb code 2wf0). 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 4-Ethyl-N-((1S,2R)-2-Hydroxy-1- (Phenylmethyl)-3-(((3-(Trifluoromethyl)Phenyl)Methyl)Amino)Propyl)-8- (2-Oxo-1-Pyrrolidinyl)-6-Quinolinecarboxamide, PDB code: 2wf0:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in 2wf0

Go back to Fluorine Binding Sites List in 2wf0
Fluorine binding site 1 out of 3 in the Human Bace-1 in Complex with 4-Ethyl-N-((1S,2R)-2-Hydroxy-1- (Phenylmethyl)-3-(((3-(Trifluoromethyl)Phenyl)Methyl)Amino)Propyl)-8- (2-Oxo-1-Pyrrolidinyl)-6-Quinolinecarboxamide


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 4-Ethyl-N-((1S,2R)-2-Hydroxy-1- (Phenylmethyl)-3-(((3-(Trifluoromethyl)Phenyl)Methyl)Amino)Propyl)-8- (2-Oxo-1-Pyrrolidinyl)-6-Quinolinecarboxamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F2000

b:23.6
occ:1.00
 F3 A:ZY02000 0.0 23.6 1.0
C8 A:ZY02000 1.3 20.7 1.0
F1 A:ZY02000 2.2 24.1 1.0
F2 A:ZY02000 2.2 25.3 1.0
C34 A:ZY02000 2.3 17.3 1.0
C39 A:ZY02000 2.9 15.4 1.0
C35 A:ZY02000 3.5 16.4 1.0
O A:HOH2163 3.5 26.6 1.0
O A:HOH2037 3.8 14.2 1.0
OH A:TYR259 3.8 22.6 1.0
O A:ILE187 3.9 14.9 1.0
CD1 A:ILE187 4.0 13.7 1.0
CB A:ILE187 4.1 15.2 1.0
CE1 A:TYR259 4.2 18.2 1.0
O A:GLY95 4.2 12.1 1.0
C38 A:ZY02000 4.2 16.0 1.0
CZ A:TYR259 4.3 18.6 1.0
CB A:SER96 4.3 12.1 1.0
CG1 A:ILE187 4.4 13.0 1.0
CA A:SER96 4.4 10.3 1.0
C36 A:ZY02000 4.6 16.4 1.0
C A:ILE187 4.8 14.8 1.0
CG2 A:ILE187 4.9 16.9 1.0
O A:HOH2162 4.9 42.9 1.0
C37 A:ZY02000 4.9 17.1 1.0

Fluorine binding site 2 out of 3 in 2wf0

Go back to Fluorine Binding Sites List in 2wf0
Fluorine binding site 2 out of 3 in the Human Bace-1 in Complex with 4-Ethyl-N-((1S,2R)-2-Hydroxy-1- (Phenylmethyl)-3-(((3-(Trifluoromethyl)Phenyl)Methyl)Amino)Propyl)-8- (2-Oxo-1-Pyrrolidinyl)-6-Quinolinecarboxamide


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 4-Ethyl-N-((1S,2R)-2-Hydroxy-1- (Phenylmethyl)-3-(((3-(Trifluoromethyl)Phenyl)Methyl)Amino)Propyl)-8- (2-Oxo-1-Pyrrolidinyl)-6-Quinolinecarboxamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F2000

b:24.1
occ:1.00
 F1 A:ZY02000 0.0 24.1 1.0
C8 A:ZY02000 1.3 20.7 1.0
F2 A:ZY02000 2.1 25.3 1.0
F3 A:ZY02000 2.2 23.6 1.0
C34 A:ZY02000 2.3 17.3 1.0
C39 A:ZY02000 2.9 15.4 1.0
CB A:SER96 3.2 12.1 1.0
C35 A:ZY02000 3.4 16.4 1.0
CE1 A:TYR132 3.5 11.8 1.0
CD1 A:TYR132 3.6 12.9 1.0
O A:HOH2037 3.6 14.2 1.0
CA A:SER96 4.0 10.3 1.0
CG1 A:VAL130 4.1 15.9 1.0
C38 A:ZY02000 4.2 16.0 1.0
O A:GLY95 4.3 12.1 1.0
O13 A:ZY02000 4.3 12.5 1.0
OG A:SER96 4.3 13.2 1.0
C36 A:ZY02000 4.6 16.4 1.0
CZ A:TYR132 4.7 13.1 1.0
CG A:TYR132 4.8 13.5 1.0
O A:HOH2033 4.9 13.6 1.0
N A:SER97 4.9 11.0 1.0
C37 A:ZY02000 4.9 17.1 1.0
N A:SER96 5.0 11.2 1.0
O A:HOH2163 5.0 26.6 1.0

Fluorine binding site 3 out of 3 in 2wf0

Go back to Fluorine Binding Sites List in 2wf0
Fluorine binding site 3 out of 3 in the Human Bace-1 in Complex with 4-Ethyl-N-((1S,2R)-2-Hydroxy-1- (Phenylmethyl)-3-(((3-(Trifluoromethyl)Phenyl)Methyl)Amino)Propyl)-8- (2-Oxo-1-Pyrrolidinyl)-6-Quinolinecarboxamide


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 4-Ethyl-N-((1S,2R)-2-Hydroxy-1- (Phenylmethyl)-3-(((3-(Trifluoromethyl)Phenyl)Methyl)Amino)Propyl)-8- (2-Oxo-1-Pyrrolidinyl)-6-Quinolinecarboxamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F2000

b:25.3
occ:1.00
 F2 A:ZY02000 0.0 25.3 1.0
C8 A:ZY02000 1.3 20.7 1.0
F1 A:ZY02000 2.1 24.1 1.0
F3 A:ZY02000 2.2 23.6 1.0
C34 A:ZY02000 2.4 17.3 1.0
C35 A:ZY02000 2.8 16.4 1.0
O A:HOH2163 3.4 26.6 1.0
C39 A:ZY02000 3.7 15.4 1.0
NH2 A:ARG189 3.7 37.1 1.0
NE A:ARG189 3.9 33.8 1.0
CG1 A:VAL130 4.0 15.9 1.0
CZ A:ARG189 4.1 35.1 1.0
O A:PRO131 4.1 16.6 1.0
C36 A:ZY02000 4.2 16.4 1.0
O A:HOH2162 4.3 42.9 1.0
O A:HOH2037 4.3 14.2 1.0
O A:ILE187 4.6 14.9 1.0
CG A:ARG189 4.7 24.3 1.0
CD1 A:TYR132 4.8 12.9 1.0
C38 A:ZY02000 4.8 16.0 1.0
C A:PRO131 4.9 14.5 1.0
CD A:ARG189 4.9 28.5 1.0

Reference:

N.Charrier, B.Clarke, L.Cutler, E.Demont, C.Dingwall, R.Dunsdon, J.Hawkins, C.Howes, J.Hubbard, I.Hussain, G.Maile, R.Matico, J.Mosley, A.Naylor, A.O'brien, S.Redshaw, P.Rowland, V.Soleil, K.J.Smith, S.Sweitzer, P.Theobald, D.Vesey, D.S.Walter, G.Wayne. Second Generation of Bace-1 Inhibitors. Part 1: the Need For Improved Pharmacokinetics. Bioorg.Med.Chem.Lett. V. 19 3664 2009.
ISSN: ISSN 0960-894X
PubMed: 19428244
DOI: 10.1016/J.BMCL.2009.03.165
Page generated: Sun Dec 13 11:40:59 2020

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