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Magnesium in PDB 3qr3: Crystal Structure of CEL5A (EG2) From Hypocrea Jecorina (Trichoderma Reesei)

Enzymatic activity of Crystal Structure of CEL5A (EG2) From Hypocrea Jecorina (Trichoderma Reesei)

All present enzymatic activity of Crystal Structure of CEL5A (EG2) From Hypocrea Jecorina (Trichoderma Reesei):
3.2.1.4;

Protein crystallography data

The structure of Crystal Structure of CEL5A (EG2) From Hypocrea Jecorina (Trichoderma Reesei), PDB code: 3qr3 was solved by T.M.Lee, M.F.Farrow, J.T.Kaiser, F.H.Arnold, S.L.Mayo, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 39.77 / 2.05
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 82.953, 84.593, 90.113, 90.00, 90.00, 90.00
R / Rfree (%) 16.3 / 20.5

Magnesium Binding Sites:

The binding sites of Magnesium atom in the Crystal Structure of CEL5A (EG2) From Hypocrea Jecorina (Trichoderma Reesei) (pdb code 3qr3). This binding sites where shown within 5.0 Angstroms radius around Magnesium atom.
In total 5 binding sites of Magnesium where determined in the Crystal Structure of CEL5A (EG2) From Hypocrea Jecorina (Trichoderma Reesei), PDB code: 3qr3:
Jump to Magnesium binding site number: 1; 2; 3; 4; 5;

Magnesium binding site 1 out of 5 in 3qr3

Go back to Magnesium Binding Sites List in 3qr3
Magnesium binding site 1 out of 5 in the Crystal Structure of CEL5A (EG2) From Hypocrea Jecorina (Trichoderma Reesei)


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 1 of Crystal Structure of CEL5A (EG2) From Hypocrea Jecorina (Trichoderma Reesei) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Mg349

b:33.8
occ:1.00
 O A:HOH563 2.3 29.0 1.0
O A:HOH569 2.3 27.1 1.0
O A:HOH567 2.4 28.6 1.0
O A:HOH566 2.4 24.0 1.0
O A:HOH568 2.5 31.2 1.0
O A:HOH564 2.5 28.8 1.0
O A:HOH530 3.9 38.9 1.0
O1 A:SO4340 4.0 25.4 0.7
O A:HOH495 4.0 39.0 1.0
O3 A:SO4341 4.0 40.5 0.8
O A:HOH529 4.2 30.0 1.0
OD1 A:ASP184 4.2 25.2 1.0
O4 A:SO4340 4.2 35.4 1.0
O A:ASP184 4.5 18.0 1.0
CD1 A:TRP185 4.5 18.7 1.0
CB A:ASP184 4.6 20.4 1.0
ND2 A:ASN225 4.7 24.4 1.0
S A:SO4340 4.7 37.2 1.0
CG A:ASP184 4.8 24.2 1.0
O4 A:SO4341 4.8 44.3 0.7
CB A:SER187 4.8 24.4 1.0

Magnesium binding site 2 out of 5 in 3qr3

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Magnesium binding site 2 out of 5 in the Crystal Structure of CEL5A (EG2) From Hypocrea Jecorina (Trichoderma Reesei)


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 2 of Crystal Structure of CEL5A (EG2) From Hypocrea Jecorina (Trichoderma Reesei) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Mg350

b:27.6
occ:0.52
 MG A:MG350 0.0 27.6 0.5
MG A:MG350 1.4 30.4 0.5
O A:HOH466 3.4 20.2 0.8
NE2 A:GLN48 4.1 48.0 1.0
CA A:HIS49 4.1 23.0 1.0
N A:HIS49 4.2 18.9 1.0
CG A:GLN48 4.2 28.1 1.0
CD A:GLN48 4.2 39.2 1.0
ND2 A:ASN52 4.2 30.9 1.0
CD1 A:TRP314 4.4 29.1 1.0
C A:GLN48 4.4 20.2 1.0
NE1 A:TRP314 4.4 29.5 1.0
O A:GLN48 4.5 21.6 1.0
CB A:HIS49 4.5 18.6 1.0
CB A:ASN52 4.8 20.7 1.0
CB A:GLN48 4.8 23.3 1.0
OE1 A:GLN48 4.9 45.7 1.0

Magnesium binding site 3 out of 5 in 3qr3

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Magnesium binding site 3 out of 5 in the Crystal Structure of CEL5A (EG2) From Hypocrea Jecorina (Trichoderma Reesei)


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 3 of Crystal Structure of CEL5A (EG2) From Hypocrea Jecorina (Trichoderma Reesei) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Mg350

b:30.4
occ:0.48
 MG A:MG350 0.0 30.4 0.5
MG A:MG350 1.4 27.6 0.5
ND2 A:ASN52 3.3 30.9 1.0
CB A:ASN52 3.7 20.7 1.0
CG A:ASN52 4.0 24.9 1.0
O A:GLN48 4.3 21.6 1.0
CG A:GLN48 4.4 28.1 1.0
CA A:HIS49 4.5 23.0 1.0
CD A:GLN48 4.6 39.2 1.0
C A:GLN48 4.6 20.2 1.0
O A:HOH466 4.6 20.2 0.8
N A:HIS49 4.7 18.9 1.0
NE2 A:GLN48 4.8 48.0 1.0

Magnesium binding site 4 out of 5 in 3qr3

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Magnesium binding site 4 out of 5 in the Crystal Structure of CEL5A (EG2) From Hypocrea Jecorina (Trichoderma Reesei)


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 4 of Crystal Structure of CEL5A (EG2) From Hypocrea Jecorina (Trichoderma Reesei) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Mg345

b:39.5
occ:1.00
 O B:HOH584 2.3 24.0 1.0
O B:HOH583 2.4 34.8 1.0
O B:HOH581 2.4 32.6 1.0
O B:HOH585 2.5 29.9 1.0
O B:HOH580 2.5 34.2 1.0
O B:HOH582 2.5 35.2 1.0
O2 B:SO4341 3.9 37.0 0.7
O B:HOH527 3.9 36.6 1.0
O B:HOH511 4.0 39.9 1.0
OD1 B:ASP184 4.1 26.4 1.0
O4 B:SO4340 4.1 24.4 0.8
O3 B:SO4340 4.2 39.8 1.0
O B:HOH528 4.3 30.1 1.0
CD1 B:TRP185 4.5 18.7 1.0
O B:ASP184 4.6 17.8 1.0
CB B:ASP184 4.6 20.9 1.0
O1 B:SO4341 4.7 46.8 1.0
CG B:ASP184 4.7 24.6 1.0
S B:SO4340 4.8 32.7 0.7
ND2 B:ASN225 4.9 23.1 1.0
S B:SO4341 4.9 51.1 0.7
CB B:SER187 5.0 22.0 1.0

Magnesium binding site 5 out of 5 in 3qr3

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Magnesium binding site 5 out of 5 in the Crystal Structure of CEL5A (EG2) From Hypocrea Jecorina (Trichoderma Reesei)


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 5 of Crystal Structure of CEL5A (EG2) From Hypocrea Jecorina (Trichoderma Reesei) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Mg346

b:51.0
occ:1.00
 O B:HOH620 2.5 46.3 1.0
O B:HOH424 2.8 34.6 1.0
O B:HOH484 3.5 30.9 1.0
CA B:HIS49 3.8 23.0 1.0
CD1 B:TRP314 3.9 29.3 1.0
N B:HIS49 4.1 22.3 1.0
CB B:HIS49 4.1 18.9 1.0
NE1 B:TRP314 4.1 29.9 1.0
C B:GLN48 4.5 22.8 1.0
O B:GLN48 4.6 23.3 1.0
NE2 B:GLN48 4.7 50.2 1.0
CG B:GLN48 4.7 30.8 1.0
ND2 B:ASN52 4.8 31.8 1.0
CD B:GLN48 4.9 41.3 1.0
ND1 B:HIS49 4.9 23.8 1.0
CB B:ASN52 4.9 20.9 1.0
CG B:HIS49 5.0 20.8 1.0

Reference:

T.M.Lee, M.F.Farrow, F.H.Arnold, S.L.Mayo. A Structural Study of Hypocrea Jecorina CEL5A. Protein Sci. V. 20 1935 2011.
ISSN: ISSN 0961-8368
PubMed: 21898652
DOI: 10.1002/PRO.730
Page generated: Thu Aug 15 10:08:06 2024

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