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Calcium in PDB 4hsz: Structure of Truncated (DELTA8C) S100A4

Protein crystallography data

The structure of Structure of Truncated (DELTA8C) S100A4, PDB code: 4hsz was solved by U.A.Ramagopal, N.G.Dulyaninova, P.R.Kumar, S.C.Almo, A.R.Bresnick, Newyork Structural Genomics Research Consortium (Nysgrc), with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 46.93 / 2.25
Space group P 1
Cell size a, b, c (Å), α, β, γ (°) 28.802, 34.356, 95.313, 95.49, 95.29, 114.82
R / Rfree (%) 22.8 / 27.7

Calcium Binding Sites:

The binding sites of Calcium atom in the Structure of Truncated (DELTA8C) S100A4 (pdb code 4hsz). This binding sites where shown within 5.0 Angstroms radius around Calcium atom.
In total 8 binding sites of Calcium where determined in the Structure of Truncated (DELTA8C) S100A4, PDB code: 4hsz:
Jump to Calcium binding site number: 1; 2; 3; 4; 5; 6; 7; 8;

Calcium binding site 1 out of 8 in 4hsz

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Calcium binding site 1 out of 8 in the Structure of Truncated (DELTA8C) S100A4


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 1 of Structure of Truncated (DELTA8C) S100A4 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Ca101

b:68.9
occ:1.00
O A:LYS28 2.1 65.1 1.0
O A:ASP25 2.2 68.0 1.0
O A:HOH201 2.2 64.0 1.0
O A:SER20 2.4 67.3 1.0
OE1 A:GLU33 2.4 71.2 1.0
O A:GLU23 2.7 87.2 1.0
OE2 A:GLU33 2.8 66.7 1.0
CD A:GLU33 3.0 69.0 1.0
C A:LYS28 3.3 64.2 1.0
C A:ASP25 3.4 69.0 1.0
C A:SER20 3.6 67.8 1.0
C A:GLU23 3.9 89.1 1.0
N A:ASP25 4.1 76.9 1.0
OE1 A:GLU69 4.1 83.4 1.0
CA A:SER20 4.1 64.8 1.0
N A:LYS28 4.2 64.7 1.0
N A:ASN30 4.2 69.6 1.0
CA A:ASP25 4.2 72.7 1.0
N A:LEU29 4.2 63.5 1.0
CA A:LYS28 4.3 64.6 1.0
ND2 A:ASN30 4.3 78.6 1.0
CA A:LEU29 4.3 64.6 1.0
N A:LYS26 4.3 67.8 1.0
C A:GLY24 4.4 80.3 1.0
CA A:LYS26 4.5 66.9 1.0
CG A:GLU33 4.5 67.7 1.0
CB A:ASP25 4.6 71.9 1.0
N A:GLU23 4.6 88.9 1.0
CB A:SER20 4.6 62.5 1.0
C A:LYS26 4.7 64.8 1.0
C A:LEU29 4.7 66.4 1.0
N A:GLY21 4.7 69.9 1.0
CB A:LYS28 4.7 66.5 1.0
CA A:GLU23 4.8 90.7 1.0
N A:PHE27 4.8 64.4 1.0
N A:GLY24 4.8 89.3 1.0
CG A:ASN30 4.9 76.5 1.0
CA A:GLY24 4.9 85.4 1.0
O A:GLY24 4.9 80.7 1.0
CB A:ASN30 5.0 75.5 1.0

Calcium binding site 2 out of 8 in 4hsz

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Calcium binding site 2 out of 8 in the Structure of Truncated (DELTA8C) S100A4


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 2 of Structure of Truncated (DELTA8C) S100A4 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Ca102

b:66.3
occ:1.00
OD1 A:ASP67 2.2 71.8 1.0
O A:GLU69 2.3 66.3 1.0
OD1 A:ASN65 2.3 74.7 1.0
O A:HOH202 2.4 64.4 1.0
OE1 A:GLU74 2.5 53.9 1.0
OE2 A:GLU74 2.5 59.4 1.0
OD1 A:ASP63 2.6 73.5 1.0
CD A:GLU74 2.8 55.1 1.0
CG A:ASP67 3.2 74.5 1.0
C A:GLU69 3.4 66.2 1.0
CG A:ASN65 3.4 76.1 1.0
OD2 A:ASP67 3.5 71.0 1.0
CG A:ASP63 3.6 75.9 1.0
ND2 A:ASN65 4.0 77.8 1.0
CA A:ASP63 4.2 72.3 1.0
CA A:VAL70 4.2 59.1 1.0
N A:VAL70 4.2 62.3 1.0
CB A:ASP63 4.2 72.9 1.0
N A:ASP71 4.3 54.6 1.0
CG A:GLU74 4.3 51.1 1.0
N A:ASP67 4.4 79.9 1.0
N A:GLU69 4.4 74.2 1.0
CA A:GLU69 4.4 69.8 1.0
CB A:ASP67 4.4 78.7 1.0
OD2 A:ASP63 4.5 76.5 1.0
C A:ASP63 4.5 74.4 1.0
OD2 A:ASP71 4.5 60.5 1.0
N A:ASN65 4.6 77.8 1.0
CB A:ASN65 4.7 78.6 1.0
N A:SER64 4.8 73.6 1.0
C A:VAL70 4.8 56.1 1.0
CG A:ASP71 4.8 59.0 1.0
CB A:GLU69 4.8 68.9 1.0
CA A:ASP67 4.8 80.1 1.0
N A:ARG66 4.8 81.7 1.0
CA A:ASN65 5.0 80.5 1.0
C A:ASN65 5.0 82.3 1.0

Calcium binding site 3 out of 8 in 4hsz

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Calcium binding site 3 out of 8 in the Structure of Truncated (DELTA8C) S100A4


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 3 of Structure of Truncated (DELTA8C) S100A4 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Ca101

b:47.7
occ:1.00
O B:ASP25 2.4 44.1 1.0
O B:LYS28 2.4 36.4 1.0
OE1 B:GLU33 2.4 39.4 1.0
O B:GLU23 2.5 45.2 1.0
O B:SER20 2.7 39.4 1.0
OE2 B:GLU33 3.0 43.6 1.0
CD B:GLU33 3.0 41.1 1.0
C B:ASP25 3.5 43.3 1.0
C B:LYS28 3.6 35.9 1.0
C B:GLU23 3.7 45.8 1.0
C B:SER20 3.8 38.0 1.0
N B:ASP25 4.0 44.9 1.0
OE2 B:GLU69 4.1 58.9 1.0
N B:ASN30 4.2 37.2 1.0
C B:GLY24 4.2 45.7 1.0
CA B:ASP25 4.2 44.5 1.0
CA B:SER20 4.3 35.8 1.0
N B:GLU23 4.4 46.6 1.0
CA B:LEU29 4.4 35.3 1.0
CG B:GLU33 4.4 36.2 1.0
N B:LEU29 4.5 35.4 1.0
N B:LYS28 4.5 35.8 1.0
N B:LYS26 4.5 41.9 1.0
CA B:GLU23 4.5 47.1 1.0
O B:GLY24 4.5 46.3 1.0
CA B:LYS28 4.6 36.8 1.0
N B:GLY24 4.6 46.5 1.0
C B:LEU29 4.6 37.0 1.0
CA B:LYS26 4.6 41.4 1.0
CB B:ASP25 4.6 43.4 1.0
CA B:GLY24 4.7 46.2 1.0
O B:HOH201 4.8 49.5 1.0
ND2 B:ASN30 4.8 40.5 1.0
CB B:ASN30 4.8 39.6 1.0
CG B:ASN30 4.9 41.0 1.0
CB B:SER20 4.9 34.2 1.0
CB B:GLU23 4.9 46.9 1.0
N B:GLY21 4.9 39.0 1.0
C B:LYS26 5.0 38.5 1.0
CB B:LYS28 5.0 38.4 1.0

Calcium binding site 4 out of 8 in 4hsz

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Calcium binding site 4 out of 8 in the Structure of Truncated (DELTA8C) S100A4


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 4 of Structure of Truncated (DELTA8C) S100A4 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Ca102

b:44.9
occ:1.00
O B:GLU69 2.1 39.3 1.0
O B:HOH202 2.1 37.0 1.0
OD1 B:ASN65 2.1 57.7 1.0
OD1 B:ASP63 2.2 48.5 1.0
OD1 B:ASP67 2.3 53.0 1.0
OE1 B:GLU74 2.4 42.9 1.0
OE2 B:GLU74 2.5 41.2 1.0
CD B:GLU74 2.8 43.7 1.0
CG B:ASN65 3.1 51.9 1.0
CG B:ASP67 3.2 52.9 1.0
C B:GLU69 3.3 41.6 1.0
CG B:ASP63 3.4 42.5 1.0
ND2 B:ASN65 3.4 50.3 1.0
OD2 B:ASP67 3.6 50.0 1.0
CA B:ASP63 4.1 43.8 1.0
N B:GLU69 4.1 48.0 1.0
CB B:ASP63 4.2 43.2 1.0
CA B:VAL70 4.2 35.2 1.0
N B:VAL70 4.2 37.6 1.0
OD2 B:ASP63 4.3 44.9 1.0
CG B:GLU74 4.3 40.1 1.0
N B:ASP67 4.3 56.7 1.0
N B:ASP71 4.3 35.0 1.0
N B:ASN65 4.3 52.7 1.0
CA B:GLU69 4.3 44.3 1.0
CB B:ASN65 4.3 54.3 1.0
OD2 B:ASP71 4.4 47.3 1.0
C B:ASP63 4.4 46.2 1.0
CB B:ASP67 4.4 54.9 1.0
CA B:ASN65 4.6 55.8 1.0
N B:ARG66 4.6 58.3 1.0
N B:SER64 4.7 47.0 1.0
C B:ASN65 4.7 58.5 1.0
CA B:ASP67 4.7 55.9 1.0
C B:VAL70 4.7 34.3 1.0
CG B:ASP71 4.8 43.9 1.0
O B:ASP63 4.9 48.2 1.0
N B:ASN68 4.9 53.8 1.0
C B:ASP67 4.9 54.5 1.0

Calcium binding site 5 out of 8 in 4hsz

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Calcium binding site 5 out of 8 in the Structure of Truncated (DELTA8C) S100A4


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 5 of Structure of Truncated (DELTA8C) S100A4 within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Ca101

b:44.8
occ:1.00
O C:ASP25 2.3 41.5 1.0
O C:LYS28 2.4 37.1 1.0
O C:GLU23 2.4 40.6 1.0
OE1 C:GLU33 2.4 38.1 1.0
O C:SER20 2.4 37.8 1.0
OE2 C:GLU33 2.8 38.9 1.0
CD C:GLU33 2.9 37.2 1.0
C C:ASP25 3.4 44.0 1.0
C C:SER20 3.5 36.9 1.0
C C:GLU23 3.6 43.2 1.0
C C:LYS28 3.6 38.2 1.0
CA C:SER20 4.0 35.9 1.0
N C:ASP25 4.1 44.5 1.0
N C:GLU23 4.1 42.4 1.0
OE1 C:GLU69 4.1 56.5 1.0
CA C:ASP25 4.3 45.2 1.0
N C:LYS26 4.3 44.7 1.0
CA C:GLU23 4.3 44.1 1.0
N C:LYS28 4.4 40.5 1.0
CA C:LYS26 4.4 45.8 1.0
O C:HOH201 4.4 67.5 1.0
C C:GLY24 4.4 45.1 1.0
N C:ASN30 4.4 37.4 1.0
CG C:GLU33 4.4 38.8 1.0
CA C:LYS28 4.5 39.7 1.0
N C:LEU29 4.5 37.0 1.0
CA C:LEU29 4.5 36.1 1.0
N C:GLY24 4.6 43.3 1.0
N C:GLY21 4.6 38.4 1.0
CB C:SER20 4.7 35.3 1.0
CB C:GLU23 4.7 44.5 1.0
C C:LYS26 4.7 44.3 1.0
CB C:ASP25 4.8 44.0 1.0
CA C:GLY24 4.8 44.0 1.0
O C:TYR19 4.8 36.1 1.0
C C:LEU29 4.9 37.4 1.0
O C:GLY24 4.9 45.1 1.0
N C:LYS22 4.9 41.2 1.0
ND2 C:ASN30 4.9 35.5 1.0
CG C:ASN30 4.9 39.9 1.0
CB C:LYS28 5.0 41.1 1.0

Calcium binding site 6 out of 8 in 4hsz

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Calcium binding site 6 out of 8 in the Structure of Truncated (DELTA8C) S100A4


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 6 of Structure of Truncated (DELTA8C) S100A4 within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Ca102

b:45.1
occ:1.00
O C:HOH202 2.1 46.6 1.0
OD1 C:ASN65 2.2 56.0 1.0
OD1 C:ASP63 2.2 46.1 1.0
O C:GLU69 2.3 41.2 1.0
OE1 C:GLU74 2.3 44.4 1.0
OD1 C:ASP67 2.6 49.3 1.0
OE2 C:GLU74 2.6 43.0 1.0
CD C:GLU74 2.8 41.6 1.0
CG C:ASN65 3.2 54.5 1.0
CG C:ASP67 3.3 51.4 1.0
CG C:ASP63 3.3 45.0 1.0
C C:GLU69 3.4 42.3 1.0
OD2 C:ASP67 3.6 52.2 1.0
ND2 C:ASN65 3.6 51.3 1.0
CA C:ASP63 4.0 45.2 1.0
CB C:ASP63 4.0 44.4 1.0
N C:GLU69 4.2 46.3 1.0
N C:ASP67 4.2 53.2 1.0
OD2 C:ASP71 4.2 49.8 1.0
CA C:VAL70 4.2 35.0 1.0
N C:VAL70 4.2 37.1 1.0
N C:ASP71 4.3 35.9 1.0
N C:ASN65 4.3 55.0 1.0
CG C:GLU74 4.3 38.2 1.0
OD2 C:ASP63 4.3 42.1 1.0
CA C:GLU69 4.3 43.9 1.0
N C:ARG66 4.4 57.3 1.0
CB C:ASN65 4.4 56.9 1.0
C C:ASP63 4.4 49.0 1.0
CB C:ASP67 4.5 50.7 1.0
N C:SER64 4.6 50.6 1.0
CA C:ASN65 4.6 57.5 1.0
C C:ASN65 4.7 58.9 1.0
CG C:ASP71 4.7 47.5 1.0
C C:VAL70 4.7 34.3 1.0
CA C:ASP67 4.8 52.1 1.0
CB C:GLU69 4.9 43.9 1.0
N C:ASN68 4.9 49.0 1.0
C C:ASP67 5.0 49.7 1.0

Calcium binding site 7 out of 8 in 4hsz

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Calcium binding site 7 out of 8 in the Structure of Truncated (DELTA8C) S100A4


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 7 of Structure of Truncated (DELTA8C) S100A4 within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Ca101

b:73.6
occ:1.00
O D:LYS28 2.3 66.4 1.0
OE1 D:GLU33 2.3 67.1 1.0
O D:ASP25 2.3 73.3 1.0
O D:SER20 2.5 66.9 1.0
O D:GLU23 2.6 81.9 1.0
OE2 D:GLU33 2.8 64.6 1.0
CD D:GLU33 2.9 66.5 1.0
C D:ASP25 3.5 73.6 1.0
C D:LYS28 3.5 65.2 1.0
C D:SER20 3.6 66.3 1.0
C D:GLU23 3.7 84.9 1.0
ND2 D:ASN30 4.0 76.5 1.0
N D:ASP25 4.0 78.5 1.0
CA D:SER20 4.2 63.1 1.0
OE2 D:GLU69 4.2 83.9 1.0
CA D:ASP25 4.2 75.8 1.0
N D:ASN30 4.3 69.2 1.0
N D:GLU23 4.3 85.0 1.0
N D:LYS28 4.3 65.9 1.0
C D:GLY24 4.4 80.9 1.0
CA D:LEU29 4.4 64.5 1.0
N D:LEU29 4.4 63.7 1.0
CG D:GLU33 4.4 64.2 1.0
CA D:LYS28 4.4 65.1 1.0
N D:LYS26 4.5 73.1 1.0
CA D:GLU23 4.5 86.6 1.0
CB D:ASP25 4.6 74.8 1.0
N D:GLY24 4.7 85.8 1.0
CA D:LYS26 4.7 71.6 1.0
CB D:SER20 4.7 60.6 1.0
N D:GLY21 4.7 68.3 1.0
CA D:GLY24 4.8 83.4 1.0
CG D:ASN30 4.8 74.8 1.0
C D:LEU29 4.8 66.2 1.0
O D:GLY24 4.8 80.6 1.0
C D:LYS26 4.9 69.1 1.0
CB D:GLU23 4.9 88.2 1.0
CB D:LYS28 5.0 66.6 1.0
O D:TYR19 5.0 65.8 1.0
N D:PHE27 5.0 68.4 1.0

Calcium binding site 8 out of 8 in 4hsz

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Calcium binding site 8 out of 8 in the Structure of Truncated (DELTA8C) S100A4


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 8 of Structure of Truncated (DELTA8C) S100A4 within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Ca102

b:77.8
occ:1.00
O D:GLU69 2.1 70.8 1.0
OD1 D:ASN65 2.2 80.9 1.0
OD1 D:ASP67 2.3 83.0 1.0
OE1 D:GLU74 2.4 52.1 1.0
OD1 D:ASP63 2.7 71.9 1.0
OE2 D:GLU74 2.9 56.4 1.0
CD D:GLU74 3.0 54.0 1.0
CG D:ASN65 3.1 83.5 1.0
C D:GLU69 3.2 70.1 1.0
CG D:ASP67 3.3 82.8 1.0
ND2 D:ASN65 3.5 82.2 1.0
OD2 D:ASP67 3.6 75.3 1.0
CG D:ASP63 3.7 76.3 1.0
CA D:VAL70 3.9 60.5 1.0
N D:VAL70 4.0 64.8 1.0
N D:ASP71 4.1 54.9 1.0
CA D:ASP63 4.2 74.3 1.0
CA D:GLU69 4.3 74.0 1.0
N D:GLU69 4.4 78.8 1.0
CB D:ASP63 4.4 75.0 1.0
CB D:ASN65 4.5 84.7 1.0
CG D:GLU74 4.5 52.2 1.0
C D:VAL70 4.5 57.5 1.0
OD2 D:ASP63 4.6 75.8 1.0
N D:ASP67 4.6 88.0 1.0
OD2 D:ASP71 4.7 58.8 1.0
CB D:ASP67 4.7 87.5 1.0
CG D:ASP71 4.7 59.1 1.0
C D:ASP63 4.8 77.2 1.0
N D:ASN65 4.9 83.8 1.0
CB D:GLU69 4.9 74.8 1.0
N D:ARG66 4.9 88.3 1.0

Reference:

U.A.Ramagopal, N.G.Dulyaninova, P.R.Kumar, S.C.Almo, A.R.Bresnick. Structure of Truncated (DELTA8C) S100A4 To Be Published.
Page generated: Sun Jul 14 07:53:02 2024

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