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Calcium in PDB 4a7i: Factor Xa in Complex with A Potent 2-Amino-Ethane Sulfonamide Inhibitor

Enzymatic activity of Factor Xa in Complex with A Potent 2-Amino-Ethane Sulfonamide Inhibitor

All present enzymatic activity of Factor Xa in Complex with A Potent 2-Amino-Ethane Sulfonamide Inhibitor:
3.4.21.6;

Protein crystallography data

The structure of Factor Xa in Complex with A Potent 2-Amino-Ethane Sulfonamide Inhibitor, PDB code: 4a7i was solved by M.Nazare, H.Matter, D.W.Will, M.Wagner, M.Urmann, J.Czech, H.Schreuder, A.Bauer, K.Ritter, V.Wehner, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 200.0 / 2.40
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 56.253, 72.042, 77.416, 90.00, 90.00, 90.00
R / Rfree (%) 19.8 / 25.3

Other elements in 4a7i:

The structure of Factor Xa in Complex with A Potent 2-Amino-Ethane Sulfonamide Inhibitor also contains other interesting chemical elements:

Chlorine (Cl) 1 atom

Calcium Binding Sites:

The binding sites of Calcium atom in the Factor Xa in Complex with A Potent 2-Amino-Ethane Sulfonamide Inhibitor (pdb code 4a7i). This binding sites where shown within 5.0 Angstroms radius around Calcium atom.
In total only one binding site of Calcium was determined in the Factor Xa in Complex with A Potent 2-Amino-Ethane Sulfonamide Inhibitor, PDB code: 4a7i:

Calcium binding site 1 out of 1 in 4a7i

Go back to Calcium Binding Sites List in 4a7i
Calcium binding site 1 out of 1 in the Factor Xa in Complex with A Potent 2-Amino-Ethane Sulfonamide Inhibitor


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 1 of Factor Xa in Complex with A Potent 2-Amino-Ethane Sulfonamide Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Ca1245

b:62.2
occ:1.00
 O B:ASN72 2.7 58.9 1.0
OD1 B:ASP70 2.7 50.9 1.0
O B:HOH2038 2.9 53.0 1.0
O B:HOH2037 3.0 39.5 1.0
OE2 B:GLU80 3.1 65.6 1.0
CD B:GLU80 3.2 63.7 1.0
O B:GLN75 3.2 85.2 1.0
C B:GLN75 3.4 84.9 1.0
N B:GLU76 3.6 85.8 1.0
N B:GLU77 3.6 85.8 1.0
CA B:GLU76 3.6 86.2 1.0
CG B:GLU80 3.6 60.7 1.0
OE1 B:GLU80 3.7 64.1 1.0
C B:ASN72 3.7 58.7 1.0
CG B:ASP70 3.8 49.6 1.0
C B:GLU76 4.1 86.1 1.0
N B:ASN72 4.2 52.6 1.0
CA B:GLN75 4.2 84.0 1.0
N B:GLN75 4.3 80.8 1.0
OD2 B:ASP70 4.3 50.0 1.0
CA B:ASN72 4.4 56.5 1.0
CB B:GLN75 4.4 85.7 1.0
CB B:ASN72 4.5 57.5 1.0
OE2 B:GLU76 4.5 92.2 1.0
CB B:GLU77 4.6 86.8 1.0
N B:ARG71 4.7 44.5 1.0
CA B:GLU77 4.7 85.1 1.0
N B:THR73 4.7 61.9 1.0
CB B:ASP70 4.8 46.4 1.0
CD B:GLU76 4.8 91.1 1.0
CA B:ASP70 4.9 43.2 1.0
O B:HOH2003 4.9 53.7 1.0
CB B:GLU76 5.0 87.4 1.0
CA B:THR73 5.0 65.6 1.0

Reference:

M.Nazare, H.Matter, D.W.Will, M.Wagner, M.Urmann, J.Czech, H.Schreuder, A.Bauer, K.Ritter, V.Wehner. Fragment Deconstruction of Small, Potent Factor Xa Inhibitors: Exploring the Superadditivity Energetics of Fragment Linking in Protein-Ligand Complexes. Angew.Chem.Int.Ed.Engl. V. 51 905 2012.
ISSN: ISSN 1433-7851
PubMed: 22190348
DOI: 10.1002/ANIE.201107091
Page generated: Sat Dec 12 04:38:13 2020

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