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Calcium in PDB 1w0y: TF7A_3771 Complex

Enzymatic activity of TF7A_3771 Complex

All present enzymatic activity of TF7A_3771 Complex:
3.4.21.21;

Protein crystallography data

The structure of TF7A_3771 Complex, PDB code: 1w0y was solved by D.W.Banner, A.D'arcy, K.Groebke-Zbinden, J.Ackermann, D.Kirchhofer, Y.-H.Ji, T.B.Tschopp, S.Wallbaum, L.Weber, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 19.99 / 2.5
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 71.338, 82.378, 123.963, 90.00, 90.00, 90.00
R / Rfree (%) n/a / n/a

Other elements in 1w0y:

The structure of TF7A_3771 Complex also contains other interesting chemical elements:

Arsenic (As) 1 atom

Calcium Binding Sites:

The binding sites of Calcium atom in the TF7A_3771 Complex (pdb code 1w0y). This binding sites where shown within 5.0 Angstroms radius around Calcium atom.
In total 9 binding sites of Calcium where determined in the TF7A_3771 Complex, PDB code: 1w0y:
Jump to Calcium binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9;

Calcium binding site 1 out of 9 in 1w0y

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Calcium binding site 1 out of 9 in the TF7A_3771 Complex


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 1 of TF7A_3771 Complex within 5.0Å range:
probe atom residue distance (Å) B Occ
H:Ca1259

b:34.7
occ:1.00
 OE1 H:GLU70 2.3 18.6 1.0
O H:HOH2041 2.3 24.9 1.0
O H:GLU75 2.4 25.7 1.0
O H:ASP72 2.5 12.6 1.0
OE1 H:GLU80 2.5 23.1 1.0
OE2 H:GLU70 2.7 19.4 1.0
CD H:GLU70 2.8 18.1 1.0
O H:HOH2047 2.9 23.2 1.0
CD H:GLU80 3.2 21.0 1.0
C H:ASP72 3.5 11.8 1.0
C H:GLU75 3.6 24.8 1.0
OE2 H:GLU80 3.6 19.8 1.0
N H:ASP72 4.1 11.7 1.0
CA H:LEU73 4.1 12.7 1.0
N H:LEU73 4.2 11.7 1.0
CG H:GLU80 4.2 19.4 1.0
CG H:GLU70 4.3 16.7 1.0
N H:GLU75 4.4 22.9 1.0
CA H:HIS76 4.4 24.2 1.0
N H:HIS71 4.4 10.7 1.0
O H:HOH2039 4.4 10.7 1.0
CA H:ASP72 4.4 11.2 1.0
N H:HIS76 4.4 25.3 1.0
CA H:GLU75 4.6 25.0 1.0
C H:LEU73 4.6 14.9 1.0
ND1 H:HIS76 4.7 37.1 1.0
N H:SER74 4.8 16.7 1.0
CA H:GLU70 4.9 12.5 1.0
O H:HOH2049 4.9 19.3 1.0
CB H:ASP72 4.9 10.3 1.0

Calcium binding site 2 out of 9 in 1w0y

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Calcium binding site 2 out of 9 in the TF7A_3771 Complex


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 2 of TF7A_3771 Complex within 5.0Å range:
probe atom residue distance (Å) B Occ
L:Ca1153

b:34.8
occ:1.00
 OD2 L:ASP46 2.1 26.1 1.0
OE1 L:GLN49 2.2 33.5 1.0
O L:GLN64 2.3 26.8 1.0
O L:GLY47 2.5 33.4 1.0
OD1 L:ASP63 2.6 32.4 1.0
OD2 L:ASP63 2.6 32.6 1.0
CG L:ASP63 2.9 30.8 1.0
O L:HOH2031 3.1 24.4 1.0
CG L:ASP46 3.3 28.0 1.0
CD L:GLN49 3.3 31.8 1.0
C L:GLN64 3.5 26.8 1.0
C L:GLY47 3.7 32.2 1.0
NE2 L:GLN49 3.9 31.1 1.0
CB L:ASP46 4.0 29.9 1.0
N L:GLN49 4.0 29.4 1.0
N L:GLN66 4.0 33.3 1.0
CA L:ASP48 4.1 31.5 1.0
N L:GLN64 4.1 25.0 1.0
OD1 L:ASP46 4.2 26.9 1.0
CA L:LEU65 4.3 29.7 1.0
N L:LEU65 4.4 28.0 1.0
CB L:ASP63 4.4 28.7 1.0
N L:ASP48 4.4 31.9 1.0
CA L:GLN64 4.4 26.0 1.0
N L:GLY47 4.5 30.2 1.0
CG L:GLN49 4.6 29.4 1.0
C L:ASP48 4.6 31.4 1.0
C L:ASP46 4.6 30.1 1.0
O L:SER67 4.6 32.9 1.0
C L:LEU65 4.7 31.4 1.0
C L:ASP63 4.7 25.6 1.0
CA L:GLY47 4.8 30.9 1.0
CB L:GLN49 4.9 29.2 1.0
O L:ASP46 4.9 30.7 1.0
CA L:ASP63 5.0 27.2 1.0
CA L:ASP46 5.0 29.7 1.0

Calcium binding site 3 out of 9 in 1w0y

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Calcium binding site 3 out of 9 in the TF7A_3771 Complex


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 3 of TF7A_3771 Complex within 5.0Å range:
probe atom residue distance (Å) B Occ
L:Ca1154

b:36.1
occ:1.00
 OE12 L:CGU7 2.1 32.9 1.0
OE21 L:CGU29 2.2 32.6 1.0
OE12 L:CGU26 2.3 24.3 1.0
OE22 L:CGU7 2.5 32.2 1.0
CD1 L:CGU7 2.9 33.6 1.0
CD2 L:CGU29 2.9 34.2 1.0
OE22 L:CGU29 3.0 33.3 1.0
CD1 L:CGU26 3.2 26.9 1.0
CD2 L:CGU7 3.4 32.8 1.0
OE11 L:CGU26 3.5 28.1 1.0
CG L:CGU7 3.6 32.6 1.0
OE11 L:CGU7 3.6 32.0 1.0
CA L:CA1155 3.6 34.1 1.0
CA L:CA1160 4.2 56.3 1.0
OD1 L:ASN2 4.3 36.5 1.0
CG L:CGU29 4.3 34.8 1.0
ND2 L:ASN2 4.4 36.4 1.0
OE11 L:CGU25 4.4 34.7 1.0
CB L:CGU7 4.4 29.8 1.0
OE21 L:CGU7 4.5 33.7 1.0
O L:HOH2018 4.6 22.5 1.0
CG L:CGU26 4.6 27.6 1.0
CG L:ASN2 4.6 35.6 1.0
O L:HOH2015 4.7 20.3 1.0
CD1 L:CGU25 4.9 35.5 1.0

Calcium binding site 4 out of 9 in 1w0y

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Calcium binding site 4 out of 9 in the TF7A_3771 Complex


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 4 of TF7A_3771 Complex within 5.0Å range:
probe atom residue distance (Å) B Occ
L:Ca1155

b:34.1
occ:1.00
 OE11 L:CGU26 2.3 28.1 1.0
OE22 L:CGU29 2.4 33.3 1.0
OE11 L:CGU7 2.4 32.0 1.0
O L:HOH2021 2.5 38.9 1.0
O L:HOH2007 2.5 39.8 1.0
OE12 L:CGU7 2.5 32.9 1.0
O L:HOH2015 2.7 20.3 1.0
OE21 L:CGU16 2.8 21.7 1.0
CD1 L:CGU7 2.8 33.6 1.0
CD1 L:CGU26 3.3 26.9 1.0
CD2 L:CGU29 3.6 34.2 1.0
CA L:CA1154 3.6 36.1 1.0
CD2 L:CGU16 3.7 23.5 1.0
CA L:CA1156 3.7 21.1 1.0
OE12 L:CGU26 3.7 24.3 1.0
OE22 L:CGU16 3.8 22.5 1.0
OE21 L:CGU29 4.2 32.6 1.0
CG L:CGU7 4.4 32.6 1.0
CB L:CGU29 4.5 33.8 1.0
OD1 L:ASN2 4.5 36.5 1.0
OE12 L:CGU6 4.5 34.9 1.0
CG L:CGU26 4.6 27.6 1.0
CA L:CGU26 4.7 26.1 1.0
CB L:CGU26 4.7 25.4 1.0
CA L:GLY11 4.7 33.4 1.0
CG L:CGU29 4.7 34.8 1.0
OE22 L:CGU26 4.9 29.5 1.0
O L:CGU26 4.9 25.0 1.0
O L:ARG9 5.0 30.6 1.0

Calcium binding site 5 out of 9 in 1w0y

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Calcium binding site 5 out of 9 in the TF7A_3771 Complex


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 5 of TF7A_3771 Complex within 5.0Å range:
probe atom residue distance (Å) B Occ
L:Ca1156

b:21.1
occ:1.00
 OD1 L:ASN2 2.2 36.5 1.0
OE22 L:CGU26 2.3 29.5 1.0
OE11 L:CGU16 2.4 24.4 1.0
OE21 L:CGU16 2.4 21.7 1.0
OE11 L:CGU7 2.5 32.0 1.0
OE11 L:CGU6 2.5 35.1 1.0
OE11 L:CGU26 2.6 28.1 1.0
O L:ALA1 2.8 35.3 1.0
CD1 L:CGU16 3.2 23.3 1.0
CD1 L:CGU26 3.3 26.9 1.0
CG L:ASN2 3.3 35.6 1.0
CD1 L:CGU6 3.4 35.6 1.0
CD2 L:CGU26 3.4 28.6 1.0
OE12 L:CGU6 3.5 34.9 1.0
C L:ALA1 3.5 35.2 1.0
CD2 L:CGU16 3.5 23.5 1.0
CA L:CA1157 3.6 23.4 1.0
CD1 L:CGU7 3.6 33.6 1.0
CA L:CA1155 3.7 34.1 1.0
CG L:CGU26 3.9 27.6 1.0
CG L:CGU16 3.9 24.5 1.0
CA L:ASN2 4.0 36.7 1.0
OE12 L:CGU16 4.0 20.1 1.0
N L:ASN2 4.0 36.1 1.0
OE12 L:CGU26 4.1 24.3 1.0
CB L:ASN2 4.1 35.6 1.0
ND2 L:ASN2 4.3 36.4 1.0
N L:ALA1 4.3 33.1 1.0
O L:HOH2007 4.4 39.8 1.0
CA L:ALA1 4.4 34.3 1.0
CG L:CGU7 4.4 32.6 1.0
OE21 L:CGU26 4.5 32.1 1.0
CB L:CGU16 4.5 26.4 1.0
OE12 L:CGU7 4.5 32.9 1.0
OE22 L:CGU16 4.6 22.5 1.0
CB L:CGU26 4.7 25.4 1.0
CG L:CGU6 4.8 35.8 1.0
O L:HOH2021 4.9 38.9 1.0
OE22 L:CGU20 4.9 36.3 1.0

Calcium binding site 6 out of 9 in 1w0y

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Calcium binding site 6 out of 9 in the TF7A_3771 Complex


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 6 of TF7A_3771 Complex within 5.0Å range:
probe atom residue distance (Å) B Occ
L:Ca1157

b:23.4
occ:1.00
 OE11 L:CGU6 2.2 35.1 1.0
OE22 L:CGU6 2.3 39.5 1.0
O L:ALA1 2.4 35.3 1.0
OE11 L:CGU16 2.4 24.4 1.0
OE12 L:CGU16 2.6 20.1 1.0
O L:HOH2001 2.7 33.9 1.0
OE22 L:CGU20 2.7 36.3 1.0
CD2 L:CGU6 2.7 38.2 1.0
OE21 L:CGU20 2.8 32.0 1.0
CD1 L:CGU6 2.8 35.6 1.0
CD1 L:CGU16 2.8 23.3 1.0
CD2 L:CGU20 3.1 33.8 1.0
CG L:CGU6 3.3 35.8 1.0
OE21 L:CGU6 3.4 41.3 1.0
CA L:CA1156 3.6 21.1 1.0
C L:ALA1 3.6 35.2 1.0
OE12 L:CGU6 3.7 34.9 1.0
CB L:CGU6 4.3 34.3 1.0
CG L:CGU16 4.3 24.5 1.0
N L:ALA1 4.3 33.1 1.0
CA L:ASN2 4.4 36.7 1.0
N L:ASN2 4.4 36.1 1.0
CA L:ALA1 4.6 34.3 1.0
CG L:CGU20 4.6 33.6 1.0
NE L:ARG15 4.7 30.1 1.0
OE21 L:CGU16 4.7 21.7 1.0
N L:ALA3 4.7 38.0 1.0
CA L:CA1159 4.8 35.6 1.0
O L:ARG15 4.8 30.4 1.0
OE22 L:CGU26 4.8 29.5 1.0
CG L:ARG15 4.9 31.9 1.0
OD1 L:ASN2 4.9 36.5 1.0
O L:HOH2011 5.0 30.1 1.0
CB L:CGU16 5.0 26.4 1.0

Calcium binding site 7 out of 9 in 1w0y

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Calcium binding site 7 out of 9 in the TF7A_3771 Complex


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 7 of TF7A_3771 Complex within 5.0Å range:
probe atom residue distance (Å) B Occ
L:Ca1158

b:46.3
occ:1.00
 OE12 L:CGU19 2.1 38.8 1.0
OE21 L:CGU14 2.2 37.4 1.0
OE12 L:CGU14 2.3 37.3 1.0
OE21 L:CGU19 2.4 38.1 1.0
CD1 L:CGU19 3.0 37.6 1.0
CD2 L:CGU14 3.0 36.7 1.0
CD2 L:CGU19 3.1 37.1 1.0
CD1 L:CGU14 3.2 36.3 1.0
CG L:CGU19 3.2 35.8 1.0
CG L:CGU14 3.3 35.5 1.0
OE22 L:CGU14 4.1 37.2 1.0
OE22 L:CGU19 4.2 36.3 1.0
OE11 L:CGU19 4.2 37.5 1.0
OE11 L:CGU14 4.3 38.6 1.0
CB L:CGU19 4.7 33.3 1.0
CB L:CGU14 4.8 33.9 1.0

Calcium binding site 8 out of 9 in 1w0y

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Calcium binding site 8 out of 9 in the TF7A_3771 Complex


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 8 of TF7A_3771 Complex within 5.0Å range:
probe atom residue distance (Å) B Occ
L:Ca1159

b:35.6
occ:1.00
 O L:HOH2012 2.2 49.5 1.0
O L:HOH2010 2.3 40.1 1.0
OE21 L:CGU20 2.5 32.0 1.0
OE11 L:CGU20 2.6 33.9 1.0
O L:HOH2017 3.3 23.1 1.0
CD2 L:CGU20 3.3 33.8 1.0
CD1 L:CGU20 3.4 34.2 1.0
CG L:CGU20 3.5 33.6 1.0
OE22 L:CGU6 4.3 39.5 1.0
OE22 L:CGU20 4.3 36.3 1.0
O L:HOH2001 4.4 33.9 1.0
O L:ARG15 4.4 30.4 1.0
OE12 L:CGU20 4.6 35.4 1.0
CG L:ARG15 4.8 31.9 1.0
CA L:CA1157 4.8 23.4 1.0
OE21 L:CGU6 4.9 41.3 1.0

Calcium binding site 9 out of 9 in 1w0y

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Calcium binding site 9 out of 9 in the TF7A_3771 Complex


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 9 of TF7A_3771 Complex within 5.0Å range:
probe atom residue distance (Å) B Occ
L:Ca1160

b:56.3
occ:1.00
 OE11 L:CGU25 2.0 34.7 1.0
OE11 L:CGU29 2.3 40.4 1.0
OE21 L:CGU25 2.4 36.8 1.0
OE21 L:CGU29 2.6 32.6 1.0
CD1 L:CGU25 2.9 35.5 1.0
CG L:CGU25 3.0 34.1 1.0
CD2 L:CGU25 3.0 35.7 1.0
CD1 L:CGU29 3.1 36.9 1.0
CG L:CGU29 3.2 34.8 1.0
CD2 L:CGU29 3.3 34.2 1.0
OE12 L:CGU25 4.1 37.1 1.0
NH1 L:ARG28 4.1 30.4 1.0
CA L:CA1154 4.2 36.1 1.0
OE12 L:CGU29 4.2 38.2 1.0
OE22 L:CGU25 4.3 36.6 1.0
OE22 L:CGU29 4.5 33.3 1.0
CB L:CGU25 4.5 29.0 1.0
O L:CGU25 4.7 24.7 1.0
CB L:CGU29 4.8 33.8 1.0

Reference:

K.Groebke-Zbinden, D.W.Banner, J.Ackermann, A.D'arcy, D.Kirchhofer, Y.-H.Ji, T.B.Tschopp, S.Wallbaum, L.Weber. Design of Selective Phenylglycine Amide Tissue Factor/Factor Viia Inhibitors Bioorg.Med.Chem.Lett. V. 15 817 2005.
ISSN: ISSN 0960-894X
PubMed: 15664864
DOI: 10.1016/J.BMCL.2004.10.092
Page generated: Fri Jul 12 06:57:39 2024

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