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Magnesium in PDB 5in8: Crystal Structure of Q151H Aspergillus Terreus Aristolochene Synthase

Enzymatic activity of Crystal Structure of Q151H Aspergillus Terreus Aristolochene Synthase

All present enzymatic activity of Crystal Structure of Q151H Aspergillus Terreus Aristolochene Synthase:
4.2.3.9;

Protein crystallography data

The structure of Crystal Structure of Q151H Aspergillus Terreus Aristolochene Synthase, PDB code: 5in8 was solved by M.Chen, D.W.Christianson, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 47.09 / 2.35
Space group P 31 2 1
Cell size a, b, c (Å), α, β, γ (°) 122.852, 122.852, 202.523, 90.00, 90.00, 120.00
R / Rfree (%) 21.1 / 24.3

Magnesium Binding Sites:

The binding sites of Magnesium atom in the Crystal Structure of Q151H Aspergillus Terreus Aristolochene Synthase (pdb code 5in8). This binding sites where shown within 5.0 Angstroms radius around Magnesium atom.
In total 8 binding sites of Magnesium where determined in the Crystal Structure of Q151H Aspergillus Terreus Aristolochene Synthase, PDB code: 5in8:
Jump to Magnesium binding site number: 1; 2; 3; 4; 5; 6; 7; 8;

Magnesium binding site 1 out of 8 in 5in8

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Magnesium binding site 1 out of 8 in the Crystal Structure of Q151H Aspergillus Terreus Aristolochene Synthase


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 Q151H Aspergillus Terreus Aristolochene Synthase within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Mg402

b:41.0
occ:1.00
 O A:HOH617 2.1 30.2 1.0
O A:HOH599 2.1 37.1 1.0
O A:HOH664 2.1 32.7 1.0
O A:HOH709 2.1 30.3 1.0
O A:HOH702 2.2 36.3 1.0
O A:HOH593 2.2 35.5 1.0
O A:HOH609 3.8 36.4 1.0
NH2 A:ARG156 4.1 32.1 1.0
O A:HOH564 4.1 35.8 1.0
O A:HOH548 4.1 39.3 1.0
OD2 A:ASP172 4.2 30.6 1.0
O A:HOH672 4.2 33.0 1.0
O A:HOH626 4.2 27.8 1.0
O3 A:PO4404 4.3 63.3 1.0
OD1 A:ASP172 4.3 30.7 1.0
OE2 A:GLU88 4.4 36.5 1.0
O A:HOH575 4.4 36.7 1.0
CD2 A:HIS151 4.5 36.1 1.0
O A:HOH559 4.5 31.7 1.0
O A:HOH683 4.5 50.9 1.0
NE2 A:HIS151 4.7 38.9 1.0
O A:HOH661 4.7 43.5 1.0
NH1 A:ARG156 4.7 32.7 1.0
CG A:ASP172 4.7 31.2 1.0
CZ A:ARG156 4.8 33.2 1.0
OE2 A:GLU221 4.8 43.5 1.0
NH2 A:ARG169 4.9 44.7 1.0

Magnesium binding site 2 out of 8 in 5in8

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Magnesium binding site 2 out of 8 in the Crystal Structure of Q151H Aspergillus Terreus Aristolochene Synthase


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 Q151H Aspergillus Terreus Aristolochene Synthase within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Mg403

b:45.5
occ:1.00
 OE2 A:GLU221 2.0 43.5 1.0
OD1 A:ASN213 2.1 42.4 1.0
O4 A:PO4404 2.1 48.5 1.0
O A:HOH609 2.2 36.4 1.0
O A:HOH501 2.3 33.3 1.0
OG A:SER217 2.5 34.0 1.0
CD A:GLU221 3.2 40.2 1.0
CG A:ASN213 3.2 38.9 1.0
P A:PO4404 3.4 47.6 1.0
CB A:SER217 3.5 34.9 1.0
ND2 A:ASN213 3.7 30.2 1.0
O2 A:PO4404 3.7 60.8 1.0
OE1 A:GLU221 3.8 44.2 1.0
O3 A:PO4404 3.9 63.3 1.0
O A:ASN213 4.0 36.1 1.0
OD1 A:ASP214 4.1 32.3 1.0
O A:HOH664 4.3 32.7 1.0
CG A:GLU221 4.3 35.1 1.0
NH1 A:ARG169 4.3 28.3 1.0
C A:ASN213 4.3 34.7 1.0
NH2 A:ARG169 4.4 44.7 1.0
CB A:ASN213 4.5 33.5 1.0
O A:HOH556 4.5 29.4 1.0
O1 A:PO4404 4.6 76.2 1.0
O A:HOH593 4.6 35.5 1.0
N A:ASP214 4.6 33.2 1.0
CA A:ASP214 4.6 34.1 1.0
CZ A:ARG169 4.7 36.0 1.0
CA A:SER217 4.8 32.3 1.0
OH A:TYR309 5.0 34.2 1.0

Magnesium binding site 3 out of 8 in 5in8

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Magnesium binding site 3 out of 8 in the Crystal Structure of Q151H Aspergillus Terreus Aristolochene Synthase


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 Q151H Aspergillus Terreus Aristolochene Synthase within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Mg402

b:50.2
occ:1.00
 OD1 B:ASN213 2.1 49.1 1.0
OE2 B:GLU221 2.2 51.6 1.0
O B:HOH508 2.4 44.1 1.0
OG B:SER217 2.5 41.9 1.0
O4 B:POP401 2.6 58.8 1.0
O1 B:POP401 2.7 81.2 1.0
CG B:ASN213 3.0 45.0 1.0
O B:POP401 3.0 78.2 1.0
O3 B:POP401 3.1 73.4 1.0
P1 B:POP401 3.1 0.2 1.0
ND2 B:ASN213 3.2 37.6 1.0
CB B:SER217 3.3 42.6 1.0
CD B:GLU221 3.3 47.3 1.0
P2 B:POP401 3.4 60.3 1.0
OE1 B:GLU221 4.1 46.9 1.0
O B:ASN213 4.1 36.9 1.0
O B:HOH503 4.2 60.6 1.0
O5 B:POP401 4.2 59.9 1.0
NH1 B:ARG169 4.3 37.7 1.0
CG B:GLU221 4.3 42.0 1.0
OD1 B:ASP214 4.3 33.0 1.0
C B:ASN213 4.3 40.4 1.0
CB B:ASN213 4.4 41.1 1.0
O6 B:POP401 4.6 79.4 1.0
O B:HOH502 4.6 53.4 1.0
O2 B:POP401 4.6 84.5 1.0
N B:ASP214 4.7 35.6 1.0
CA B:SER217 4.7 43.9 1.0
CA B:ASP214 4.8 34.9 1.0
O B:HOH539 4.9 44.1 1.0
NH2 B:ARG169 4.9 48.9 1.0
CA B:ASN213 5.0 40.1 1.0
CZ B:ARG169 5.0 48.2 1.0

Magnesium binding site 4 out of 8 in 5in8

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Magnesium binding site 4 out of 8 in the Crystal Structure of Q151H Aspergillus Terreus Aristolochene Synthase


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 Q151H Aspergillus Terreus Aristolochene Synthase within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Mg403

b:59.0
occ:1.00
 O B:HOH607 2.2 43.6 1.0
O B:HOH654 2.2 51.2 1.0
O B:HOH639 2.3 59.3 1.0
O B:HOH519 2.3 65.7 1.0
O B:HOH503 2.7 60.6 1.0
O1 B:POP401 2.7 81.2 1.0
O2 B:POP401 3.5 84.5 1.0
P1 B:POP401 3.6 0.2 1.0
O B:HOH655 3.9 54.3 1.0
NH2 B:ARG156 4.0 45.3 1.0
CE1 B:HIS151 4.1 57.4 1.0
OD2 B:ASP172 4.2 45.2 1.0
ND1 B:HIS151 4.2 54.4 1.0
O3 B:POP401 4.3 73.4 1.0
O B:HOH507 4.3 61.4 1.0
O B:HOH551 4.4 43.0 1.0
O B:HOH623 4.4 46.4 1.0
O B:HOH505 4.5 63.2 1.0
OD1 B:ASP172 4.5 41.7 1.0
NH1 B:ARG156 4.6 44.7 1.0
OE2 B:GLU221 4.6 51.6 1.0
O B:HOH504 4.6 58.8 1.0
OE2 B:GLU88 4.6 57.4 1.0
CZ B:ARG156 4.7 46.4 1.0
CG B:ASP172 4.8 45.6 1.0
O B:HOH517 4.8 50.0 1.0
O B:HOH605 4.9 53.0 1.0
O6 B:POP401 5.0 79.4 1.0
O B:POP401 5.0 78.2 1.0

Magnesium binding site 5 out of 8 in 5in8

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Magnesium binding site 5 out of 8 in the Crystal Structure of Q151H Aspergillus Terreus Aristolochene Synthase


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 Q151H Aspergillus Terreus Aristolochene Synthase within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Mg402

b:66.3
occ:1.00
 OE2 C:GLU221 2.1 65.8 1.0
O1 C:PO4404 2.2 76.8 1.0
OD1 C:ASN213 2.4 56.4 1.0
O C:HOH506 2.4 55.4 1.0
OG C:SER217 2.6 50.9 1.0
O C:HOH507 2.8 51.2 1.0
CD C:GLU221 3.1 65.6 1.0
CG C:ASN213 3.4 50.6 1.0
CB C:SER217 3.4 52.9 1.0
OE1 C:GLU221 3.5 66.1 1.0
P C:PO4404 3.7 94.3 1.0
ND2 C:ASN213 3.8 48.5 1.0
NH2 C:ARG169 4.0 65.8 1.0
O C:ASN213 4.2 51.3 1.0
O2 C:PO4404 4.3 83.7 1.0
NH1 C:ARG169 4.3 50.4 1.0
O C:HOH522 4.3 60.8 1.0
CG C:GLU221 4.4 61.5 1.0
O C:HOH557 4.4 62.6 1.0
O3 C:PO4404 4.5 68.8 1.0
O4 C:PO4404 4.5 90.6 1.0
CZ C:ARG169 4.5 54.1 1.0
OD1 C:ASP214 4.6 51.4 1.0
C C:ASN213 4.6 48.0 1.0
O C:HOH630 4.7 59.7 1.0
CB C:ASN213 4.7 43.6 1.0
OH C:TYR309 4.7 45.2 1.0
CA C:SER217 4.8 49.0 1.0
O C:SER217 4.8 57.1 1.0
O C:HOH524 5.0 48.5 1.0
N C:ASP214 5.0 45.8 1.0

Magnesium binding site 6 out of 8 in 5in8

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Magnesium binding site 6 out of 8 in the Crystal Structure of Q151H Aspergillus Terreus Aristolochene Synthase


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 6 of Crystal Structure of Q151H Aspergillus Terreus Aristolochene Synthase within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Mg403

b:60.8
occ:1.00
 O C:HOH557 2.1 62.6 1.0
O C:HOH615 2.1 50.3 1.0
O C:HOH522 2.1 60.8 1.0
O C:HOH561 2.2 46.7 1.0
O C:HOH630 2.3 59.7 1.0
O C:HOH634 2.3 50.8 1.0
O C:HOH506 3.7 55.4 1.0
O C:HOH584 4.0 51.5 1.0
O C:HOH609 4.1 50.5 1.0
OD2 C:ASP172 4.1 53.7 1.0
ND1 C:HIS151 4.1 53.0 1.0
CE1 C:HIS151 4.3 52.9 1.0
OE2 C:GLU221 4.3 65.8 1.0
O2 C:PO4404 4.3 83.7 1.0
OD1 C:ASP172 4.3 42.0 1.0
NH2 C:ARG156 4.4 47.0 1.0
OE2 C:GLU88 4.5 54.3 1.0
NH2 C:ARG169 4.6 65.8 1.0
NH1 C:ARG156 4.6 52.4 1.0
CG C:ASP172 4.7 48.9 1.0
O1 C:PO4404 4.9 76.8 1.0
CZ C:ARG156 4.9 53.5 1.0

Magnesium binding site 7 out of 8 in 5in8

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Magnesium binding site 7 out of 8 in the Crystal Structure of Q151H Aspergillus Terreus Aristolochene Synthase


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 7 of Crystal Structure of Q151H Aspergillus Terreus Aristolochene Synthase within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Mg401

b:58.9
occ:1.00
 OE2 D:GLU221 2.1 51.6 1.0
OD1 D:ASN213 2.1 51.9 1.0
O3 D:PO4403 2.3 85.4 1.0
O D:HOH505 2.4 55.9 1.0
OG D:SER217 2.5 47.4 1.0
O D:HOH501 2.6 69.9 1.0
CG D:ASN213 3.1 52.2 1.0
CD D:GLU221 3.1 61.3 1.0
O1 D:PO4403 3.4 67.9 1.0
P D:PO4403 3.4 73.7 1.0
CB D:SER217 3.4 50.5 1.0
ND2 D:ASN213 3.5 47.8 1.0
NH2 D:ARG169 3.7 70.9 1.0
OE1 D:GLU221 3.7 56.7 1.0
O D:ASN213 3.9 50.6 1.0
O D:HOH508 4.0 67.3 1.0
O D:HOH554 4.1 61.2 1.0
CG D:GLU221 4.3 52.7 1.0
C D:ASN213 4.3 48.1 1.0
OD1 D:ASP214 4.3 50.6 1.0
O4 D:PO4403 4.4 69.5 1.0
O2 D:PO4403 4.4 81.3 1.0
CB D:ASN213 4.4 48.6 1.0
CZ D:ARG169 4.5 60.8 1.0
NH1 D:ARG169 4.5 53.8 1.0
N D:ASP214 4.7 44.5 1.0
O D:HOH519 4.7 49.2 1.0
CA D:SER217 4.8 46.3 1.0
CA D:ASP214 4.8 44.6 1.0
O D:SER217 4.8 50.6 1.0
CA D:ASN213 5.0 48.7 1.0
C D:SER217 5.0 48.4 1.0

Magnesium binding site 8 out of 8 in 5in8

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Magnesium binding site 8 out of 8 in the Crystal Structure of Q151H Aspergillus Terreus Aristolochene Synthase


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 8 of Crystal Structure of Q151H Aspergillus Terreus Aristolochene Synthase within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Mg402

b:68.5
occ:1.00
 O D:HOH552 2.1 59.7 1.0
O D:HOH536 2.1 61.2 1.0
O D:HOH572 2.3 67.8 1.0
O D:HOH554 2.4 61.2 1.0
O D:HOH565 2.6 56.1 1.0
O D:HOH501 3.5 69.9 1.0
NH2 D:ARG156 3.9 57.9 1.0
O D:HOH542 4.1 50.4 1.0
O D:HOH507 4.2 61.4 1.0
OE2 D:GLU88 4.3 64.6 1.0
ND1 D:HIS151 4.3 68.4 1.0
NH1 D:ARG156 4.5 54.2 1.0
CE1 D:HIS151 4.5 71.8 1.0
OD2 D:ASP172 4.6 52.9 1.0
CZ D:ARG156 4.6 55.9 1.0
OE2 D:GLU221 4.7 51.6 1.0
OD1 D:ASP172 4.8 63.2 1.0
O D:HOH540 4.9 52.0 1.0
NH2 D:ARG169 4.9 70.9 1.0

Reference:

M.Chen, W.K.Chou, N.Al-Lami, J.A.Faraldos, R.K.Allemann, D.E.Cane, D.W.Christianson. Probing the Role of Active Site Water in the Sesquiterpene Cyclization Reaction Catalyzed By Aristolochene Synthase. Biochemistry V. 55 2864 2016.
ISSN: ISSN 0006-2960
PubMed: 27172425
DOI: 10.1021/ACS.BIOCHEM.6B00343
Page generated: Mon Dec 14 20:30:14 2020

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