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Chlorine in PDB 3iit: Factor Xa in Complex with A Cis-1,2-Diaminocyclohexane Derivative

Enzymatic activity of Factor Xa in Complex with A Cis-1,2-Diaminocyclohexane Derivative

All present enzymatic activity of Factor Xa in Complex with A Cis-1,2-Diaminocyclohexane Derivative:
3.4.21.6;

Protein crystallography data

The structure of Factor Xa in Complex with A Cis-1,2-Diaminocyclohexane Derivative, PDB code: 3iit was solved by M.Suzuki, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 25.00 / 1.80
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 56.055, 72.179, 79.238, 90.00, 90.00, 90.00
R / Rfree (%) 20.2 / 23.3

Other elements in 3iit:

The structure of Factor Xa in Complex with A Cis-1,2-Diaminocyclohexane Derivative also contains other interesting chemical elements:

Calcium (Ca) 2 atoms

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Factor Xa in Complex with A Cis-1,2-Diaminocyclohexane Derivative (pdb code 3iit). 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 Factor Xa in Complex with A Cis-1,2-Diaminocyclohexane Derivative, PDB code: 3iit:

Chlorine binding site 1 out of 1 in 3iit

Go back to Chlorine Binding Sites List in 3iit
Chlorine binding site 1 out of 1 in the Factor Xa in Complex with A Cis-1,2-Diaminocyclohexane Derivative


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Factor Xa in Complex with A Cis-1,2-Diaminocyclohexane Derivative within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl700

b:33.1
occ:1.00
 CL1 A:D14700 0.0 33.1 1.0
C9 A:D14700 1.7 36.6 1.0
C10 A:D14700 2.7 32.9 1.0
C8 A:D14700 2.7 30.4 1.0
CZ A:TYR228 3.3 25.8 1.0
CE2 A:TYR228 3.5 25.0 1.0
OH A:TYR228 3.6 23.1 1.0
O A:ILE227 3.6 21.7 1.0
N A:ILE227 3.6 24.3 1.0
CG1 A:VAL213 3.6 22.2 1.0
CA A:GLY226 3.6 27.2 1.0
CE1 A:TYR228 3.7 23.7 1.0
C A:GLY226 3.8 24.6 1.0
O A:TRP215 3.9 26.1 1.0
CB A:ALA190 3.9 28.0 1.0
C1 A:D14700 3.9 33.5 1.0
CD2 A:TYR228 4.0 23.7 1.0
C7 A:D14700 4.0 32.0 1.0
C A:ILE227 4.0 21.9 1.0
CD1 A:TYR228 4.2 19.6 1.0
N A:SER214 4.2 23.8 1.0
CG A:TYR228 4.4 20.9 1.0
CA A:ILE227 4.4 24.1 1.0
O A:HOH11 4.4 29.4 1.0
CA A:VAL213 4.5 22.8 1.0
C2 A:D14700 4.5 36.6 1.0
CB A:VAL213 4.5 23.1 1.0
N A:TRP215 4.6 26.8 1.0
O A:GLY226 4.7 24.8 1.0
C A:TRP215 4.7 27.2 1.0
OD1 A:ASP189 4.7 32.1 1.0
N A:TYR228 4.8 21.8 1.0
C A:VAL213 4.8 23.0 1.0
CG2 A:VAL213 4.9 22.5 1.0

Reference:

K.Yoshikawa, S.Kobayashi, Y.Nakamoto, N.Haginoya, S.Komoriya, T.Yoshino, T.Nagata, A.Mochizuki, K.Watanabe, M.Suzuki, H.Kanno, T.Ohta. Design, Synthesis, and Sar of Cis-1,2-Diaminocyclohexane Derivatives As Potent Factor Xa Inhibitors. Part II: Exploration of 6-6 Fused Rings As Alternative S1 Moieties. Bioorg.Med.Chem. V. 17 8221 2009.
ISSN: ISSN 0968-0896
PubMed: 19900814
DOI: 10.1016/J.BMC.2009.10.024
Page generated: Sat Dec 12 09:48:03 2020

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