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Chlorine in PDB 3sw2: X-Ray Crystal Structure of Human Fxa in Complex with 6-Chloro-N-((3S)- 2-Oxo-1-(2-Oxo-2-((5S)-8-Oxo-5,6-Dihydro-1H-1,5-Methanopyrido[1,2- A][1,5]Diazocin-3(2H,4H,8H)-Yl)Ethyl)Piperidin-3-Yl)Naphthalene-2- Sulfonamide

Enzymatic activity of X-Ray Crystal Structure of Human Fxa in Complex with 6-Chloro-N-((3S)- 2-Oxo-1-(2-Oxo-2-((5S)-8-Oxo-5,6-Dihydro-1H-1,5-Methanopyrido[1,2- A][1,5]Diazocin-3(2H,4H,8H)-Yl)Ethyl)Piperidin-3-Yl)Naphthalene-2- Sulfonamide

All present enzymatic activity of X-Ray Crystal Structure of Human Fxa in Complex with 6-Chloro-N-((3S)- 2-Oxo-1-(2-Oxo-2-((5S)-8-Oxo-5,6-Dihydro-1H-1,5-Methanopyrido[1,2- A][1,5]Diazocin-3(2H,4H,8H)-Yl)Ethyl)Piperidin-3-Yl)Naphthalene-2- Sulfonamide:
3.4.21.6;

Protein crystallography data

The structure of X-Ray Crystal Structure of Human Fxa in Complex with 6-Chloro-N-((3S)- 2-Oxo-1-(2-Oxo-2-((5S)-8-Oxo-5,6-Dihydro-1H-1,5-Methanopyrido[1,2- A][1,5]Diazocin-3(2H,4H,8H)-Yl)Ethyl)Piperidin-3-Yl)Naphthalene-2- Sulfonamide, PDB code: 3sw2 was solved by H.E.Klei, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 32.88 / 2.42
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 57.018, 72.515, 77.956, 90.00, 90.00, 90.00
R / Rfree (%) 19.3 / 26.2

Other elements in 3sw2:

The structure of X-Ray Crystal Structure of Human Fxa in Complex with 6-Chloro-N-((3S)- 2-Oxo-1-(2-Oxo-2-((5S)-8-Oxo-5,6-Dihydro-1H-1,5-Methanopyrido[1,2- A][1,5]Diazocin-3(2H,4H,8H)-Yl)Ethyl)Piperidin-3-Yl)Naphthalene-2- Sulfonamide also contains other interesting chemical elements:

Calcium (Ca) 1 atom
Sodium (Na) 1 atom

Chlorine Binding Sites:

The binding sites of Chlorine atom in the X-Ray Crystal Structure of Human Fxa in Complex with 6-Chloro-N-((3S)- 2-Oxo-1-(2-Oxo-2-((5S)-8-Oxo-5,6-Dihydro-1H-1,5-Methanopyrido[1,2- A][1,5]Diazocin-3(2H,4H,8H)-Yl)Ethyl)Piperidin-3-Yl)Naphthalene-2- Sulfonamide (pdb code 3sw2). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total only one binding site of Chlorine was determined in the X-Ray Crystal Structure of Human Fxa in Complex with 6-Chloro-N-((3S)- 2-Oxo-1-(2-Oxo-2-((5S)-8-Oxo-5,6-Dihydro-1H-1,5-Methanopyrido[1,2- A][1,5]Diazocin-3(2H,4H,8H)-Yl)Ethyl)Piperidin-3-Yl)Naphthalene-2- Sulfonamide, PDB code: 3sw2:

Chlorine binding site 1 out of 1 in 3sw2

Go back to Chlorine Binding Sites List in 3sw2
Chlorine binding site 1 out of 1 in the X-Ray Crystal Structure of Human Fxa in Complex with 6-Chloro-N-((3S)- 2-Oxo-1-(2-Oxo-2-((5S)-8-Oxo-5,6-Dihydro-1H-1,5-Methanopyrido[1,2- A][1,5]Diazocin-3(2H,4H,8H)-Yl)Ethyl)Piperidin-3-Yl)Naphthalene-2- Sulfonamide


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of X-Ray Crystal Structure of Human Fxa in Complex with 6-Chloro-N-((3S)- 2-Oxo-1-(2-Oxo-2-((5S)-8-Oxo-5,6-Dihydro-1H-1,5-Methanopyrido[1,2- A][1,5]Diazocin-3(2H,4H,8H)-Yl)Ethyl)Piperidin-3-Yl)Naphthalene-2- Sulfonamide within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl1

b:26.5
occ:1.00
 CL39 B:FI11 0.0 26.5 1.0
C10 B:FI11 1.7 31.5 1.0
C4 B:FI11 2.7 28.9 1.0
C6 B:FI11 2.7 26.6 1.0
CA B:GLY226 3.4 21.8 1.0
CZ B:TYR228 3.5 24.4 1.0
CE1 B:TYR228 3.6 23.4 1.0
N B:ILE227 3.6 21.9 1.0
OH B:TYR228 3.6 19.4 1.0
CB B:ALA190 3.7 24.3 1.0
O B:ILE227 3.7 24.8 1.0
C B:GLY226 3.7 21.5 1.0
CG1 B:VAL213 3.8 16.5 1.0
O B:TRP215 3.9 31.3 1.0
C2 B:FI11 4.0 30.2 1.0
CE2 B:TYR228 4.0 22.2 1.0
C8 B:FI11 4.0 27.3 1.0
CD1 B:TYR228 4.2 22.7 1.0
C B:ILE227 4.3 28.4 1.0
O B:HOH254 4.5 21.6 1.0
N B:SER214 4.5 22.1 1.0
C7 B:FI11 4.5 32.6 1.0
CD2 B:TYR228 4.5 21.3 1.0
CA B:ILE227 4.5 23.5 1.0
C B:TRP215 4.5 28.6 1.0
N B:TRP215 4.6 24.4 1.0
CG B:TYR228 4.6 24.1 1.0
OD1 B:ASP189 4.7 36.7 1.0
O B:GLY226 4.7 21.8 1.0
CA B:VAL213 4.7 24.7 1.0
CB B:VAL213 4.8 25.3 1.0
N B:GLY226 4.8 25.4 1.0
CA B:ALA190 4.9 32.1 1.0

Reference:

Y.Shi, S.P.O'connor, D.Sitkoff, J.Zhang, M.Shi, S.N.Bisaha, Y.Wang, C.Li, Z.Ruan, R.Michael Lawrence, H.E.Klei, K.Kish, E.C.Liu, S.M.Seiler, L.Schweizer, T.E.Steinbacher, W.A.Schumacher, J.A.Robl, J.E.Macor, K.S.Atwal, P.D.Stein. Arylsulfonamidopiperidone Derivatives As A Novel Class of Factor Xa Inhibitors. Bioorg.Med.Chem.Lett. V. 21 7516 2011.
ISSN: ISSN 0960-894X
PubMed: 22041058
DOI: 10.1016/J.BMCL.2011.06.098
Page generated: Sun Jul 21 04:50:39 2024

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