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Magnesium in PDB 4kux: Crystal Structure of Aspergillus Terreus Aristolochene Synthase Complexed with Farnesyl Thiolodiphosphate (Fspp)

Enzymatic activity of Crystal Structure of Aspergillus Terreus Aristolochene Synthase Complexed with Farnesyl Thiolodiphosphate (Fspp)

All present enzymatic activity of Crystal Structure of Aspergillus Terreus Aristolochene Synthase Complexed with Farnesyl Thiolodiphosphate (Fspp):
4.2.3.9;

Protein crystallography data

The structure of Crystal Structure of Aspergillus Terreus Aristolochene Synthase Complexed with Farnesyl Thiolodiphosphate (Fspp), PDB code: 4kux was solved by M.Chen, J.A.Faraldos, N.Al-Lami, M.Janvier, E.L.D'antonio, D.E.Cane, R.K.Allemann, D.W.Christianson, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 50.00 / 1.90
Space group P 31 2 1
Cell size a, b, c (Å), α, β, γ (°) 123.952, 123.952, 203.542, 90.00, 90.00, 120.00
R / Rfree (%) 18.9 / 22.6

Magnesium Binding Sites:

Pages:

>>> Page 1 <<< Page 2, Binding sites: 11 - 12;

Binding sites:

The binding sites of Magnesium atom in the Crystal Structure of Aspergillus Terreus Aristolochene Synthase Complexed with Farnesyl Thiolodiphosphate (Fspp) (pdb code 4kux). This binding sites where shown within 5.0 Angstroms radius around Magnesium atom.
In total 12 binding sites of Magnesium where determined in the Crystal Structure of Aspergillus Terreus Aristolochene Synthase Complexed with Farnesyl Thiolodiphosphate (Fspp), PDB code: 4kux:
Jump to Magnesium binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Magnesium binding site 1 out of 12 in 4kux

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Magnesium binding site 1 out of 12 in the Crystal Structure of Aspergillus Terreus Aristolochene Synthase Complexed with Farnesyl Thiolodiphosphate (Fspp)


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 Aspergillus Terreus Aristolochene Synthase Complexed with Farnesyl Thiolodiphosphate (Fspp) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Mg701

b:22.2
occ:1.00
 O1B A:FPS704 2.0 16.8 1.0
O A:HOH994 2.0 20.8 1.0
OD2 A:ASP84 2.1 21.4 1.0
O A:HOH993 2.1 21.2 1.0
O A:HOH995 2.1 23.4 1.0
O2A A:FPS704 2.3 20.3 1.0
CG A:ASP84 3.1 22.1 1.0
PA A:FPS704 3.2 20.9 1.0
MG A:MG702 3.2 22.4 1.0
PB A:FPS704 3.3 18.3 1.0
O3A A:FPS704 3.4 18.6 1.0
OD1 A:ASP84 3.4 19.9 1.0
O1A A:FPS704 3.9 17.6 1.0
OE2 A:GLU88 3.9 36.6 1.0
NZ A:LYS220 4.0 20.9 1.0
NH2 A:ARG308 4.1 21.4 1.0
O2B A:FPS704 4.1 18.9 1.0
O A:HOH1028 4.2 47.4 1.0
OE2 A:GLU221 4.3 20.8 1.0
O A:HOH996 4.3 21.5 1.0
O3B A:FPS704 4.4 18.6 1.0
CB A:ASP84 4.4 21.2 1.0
OD1 A:ASP85 4.4 24.3 1.0
O A:HOH1005 4.4 25.1 1.0
O A:ASP84 4.6 20.8 1.0
CD A:GLU88 4.7 33.2 1.0
MG A:MG703 4.9 21.5 1.0
C A:ASP84 4.9 24.6 1.0
O A:HOH1004 4.9 24.9 1.0
O A:HOH1007 5.0 22.0 1.0

Magnesium binding site 2 out of 12 in 4kux

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Magnesium binding site 2 out of 12 in the Crystal Structure of Aspergillus Terreus Aristolochene Synthase Complexed with Farnesyl Thiolodiphosphate (Fspp)


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 Aspergillus Terreus Aristolochene Synthase Complexed with Farnesyl Thiolodiphosphate (Fspp) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Mg702

b:22.4
occ:1.00
 OD1 A:ASP84 2.0 19.9 1.0
O2A A:FPS704 2.1 20.3 1.0
O A:HOH996 2.2 21.5 1.0
O A:HOH1004 2.2 24.9 1.0
O A:HOH1006 2.2 25.4 1.0
O A:HOH995 2.3 23.4 1.0
CG A:ASP84 3.0 22.1 1.0
MG A:MG701 3.2 22.2 1.0
OD2 A:ASP84 3.3 21.4 1.0
PA A:FPS704 3.3 20.9 1.0
O A:HOH1005 3.9 25.1 1.0
S1 A:FPS704 4.0 25.0 1.0
OD2 A:ASP172 4.0 22.5 1.0
O1A A:FPS704 4.1 17.6 1.0
OD1 A:ASP172 4.2 22.9 1.0
O A:HOH1003 4.2 31.5 1.0
O A:HOH994 4.2 20.8 1.0
NE2 A:GLN151 4.3 22.1 1.0
C1 A:FPS704 4.4 36.1 1.0
NH2 A:ARG169 4.4 24.4 1.0
CB A:ASP84 4.4 21.2 1.0
CG A:ASP172 4.5 19.0 1.0
O3A A:FPS704 4.5 18.6 1.0
O A:HOH997 4.5 29.9 1.0
O A:ASP172 4.6 23.0 1.0
O1B A:FPS704 4.8 16.8 1.0
O A:HOH993 5.0 21.2 1.0
C4 A:FPS704 5.0 31.1 1.0

Magnesium binding site 3 out of 12 in 4kux

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Magnesium binding site 3 out of 12 in the Crystal Structure of Aspergillus Terreus Aristolochene Synthase Complexed with Farnesyl Thiolodiphosphate (Fspp)


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 Aspergillus Terreus Aristolochene Synthase Complexed with Farnesyl Thiolodiphosphate (Fspp) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Mg703

b:21.5
occ:1.00
 O2B A:FPS704 2.0 18.9 1.0
OE2 A:GLU221 2.1 20.8 1.0
O1A A:FPS704 2.1 17.6 1.0
OD1 A:ASN213 2.1 20.8 1.0
O A:HOH1109 2.1 16.4 1.0
OG A:SER217 2.3 18.8 1.0
CD A:GLU221 3.1 24.4 1.0
CG A:ASN213 3.2 22.9 1.0
CB A:SER217 3.2 19.4 1.0
PA A:FPS704 3.3 20.9 1.0
PB A:FPS704 3.3 18.3 1.0
O3A A:FPS704 3.5 18.6 1.0
OE1 A:GLU221 3.5 21.2 1.0
ND2 A:ASN213 3.6 18.9 1.0
O A:HOH994 4.0 20.8 1.0
O1B A:FPS704 4.0 16.8 1.0
O A:HOH997 4.0 29.9 1.0
NH1 A:ARG169 4.1 24.9 1.0
O A:ASN213 4.1 21.9 1.0
O2A A:FPS704 4.3 20.3 1.0
CG A:GLU221 4.3 23.7 1.0
C A:ASN213 4.4 21.5 1.0
O3B A:FPS704 4.4 18.6 1.0
CB A:ASN213 4.5 15.5 1.0
OD1 A:ASP214 4.5 20.4 1.0
CA A:SER217 4.6 19.2 1.0
S1 A:FPS704 4.7 25.0 1.0
N A:ASP214 4.8 20.2 1.0
CA A:ASP214 4.8 17.3 1.0
MG A:MG701 4.9 22.2 1.0
CZ A:ARG169 5.0 27.4 1.0
O A:HOH998 5.0 21.2 1.0

Magnesium binding site 4 out of 12 in 4kux

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Magnesium binding site 4 out of 12 in the Crystal Structure of Aspergillus Terreus Aristolochene Synthase Complexed with Farnesyl Thiolodiphosphate (Fspp)


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 Aspergillus Terreus Aristolochene Synthase Complexed with Farnesyl Thiolodiphosphate (Fspp) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Mg401

b:19.4
occ:1.00
 O B:HOH795 2.0 22.9 1.0
O2A B:FPS405 2.1 17.7 1.0
OD1 B:ASP84 2.1 16.9 1.0
O B:HOH799 2.1 18.7 1.0
O B:HOH794 2.1 20.8 1.0
O B:HOH793 2.1 20.5 1.0
CG B:ASP84 3.0 19.6 1.0
MG B:MG403 3.2 18.9 1.0
OD2 B:ASP84 3.3 19.2 1.0
PA B:FPS405 3.4 17.1 1.0
O B:HOH798 3.8 21.6 1.0
S1 B:FPS405 4.1 22.5 1.0
OD2 B:ASP172 4.1 20.7 1.0
O1A B:FPS405 4.1 17.7 1.0
O B:HOH830 4.1 43.9 1.0
OD1 B:ASP172 4.1 19.3 1.0
NE2 B:GLN151 4.4 22.5 1.0
O B:HOH796 4.4 28.9 1.0
O B:HOH832 4.4 25.0 1.0
C1 B:FPS405 4.4 22.3 1.0
CB B:ASP84 4.4 18.8 1.0
O B:HOH792 4.4 27.5 1.0
CG B:ASP172 4.5 19.8 1.0
NH2 B:ARG169 4.6 19.1 1.0
O3A B:FPS405 4.6 19.9 1.0
O B:ASP172 4.6 22.4 1.0
O2B B:FPS405 4.8 19.5 1.0
O B:HOH789 4.9 18.9 1.0
C4 B:FPS405 4.9 30.2 1.0

Magnesium binding site 5 out of 12 in 4kux

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Magnesium binding site 5 out of 12 in the Crystal Structure of Aspergillus Terreus Aristolochene Synthase Complexed with Farnesyl Thiolodiphosphate (Fspp)


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 Aspergillus Terreus Aristolochene Synthase Complexed with Farnesyl Thiolodiphosphate (Fspp) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Mg403

b:18.9
occ:1.00
 O2B B:FPS405 2.0 19.5 1.0
OD2 B:ASP84 2.0 19.2 1.0
O B:HOH789 2.1 18.9 1.0
O B:HOH832 2.2 25.0 1.0
O2A B:FPS405 2.2 17.7 1.0
O B:HOH799 2.3 18.7 1.0
CG B:ASP84 3.1 19.6 1.0
PA B:FPS405 3.2 17.1 1.0
MG B:MG401 3.2 19.4 1.0
PB B:FPS405 3.3 19.8 1.0
OD1 B:ASP84 3.4 16.9 1.0
O3A B:FPS405 3.4 19.9 1.0
O1A B:FPS405 3.9 17.7 1.0
NZ B:LYS220 3.9 18.5 1.0
O B:HOH830 4.0 43.9 1.0
OE2 B:GLU88 4.1 33.6 1.0
NH2 B:ARG308 4.1 17.9 1.0
O1B B:FPS405 4.1 18.6 1.0
O B:HOH793 4.3 20.5 1.0
OE2 B:GLU221 4.3 21.7 1.0
O B:HOH798 4.3 21.6 1.0
O3B B:FPS405 4.4 20.4 1.0
CB B:ASP84 4.4 18.8 1.0
O B:HOH826 4.4 40.1 1.0
OD1 B:ASP85 4.6 19.5 1.0
O B:ASP84 4.7 21.8 1.0
CD B:GLU88 4.9 28.1 1.0
MG B:MG404 4.9 19.7 1.0
O B:HOH795 4.9 22.9 1.0
C B:ASP84 4.9 20.1 1.0
O B:HOH794 4.9 20.8 1.0
O B:HOH792 5.0 27.5 1.0
S1 B:FPS405 5.0 22.5 1.0

Magnesium binding site 6 out of 12 in 4kux

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Magnesium binding site 6 out of 12 in the Crystal Structure of Aspergillus Terreus Aristolochene Synthase Complexed with Farnesyl Thiolodiphosphate (Fspp)


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 Aspergillus Terreus Aristolochene Synthase Complexed with Farnesyl Thiolodiphosphate (Fspp) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Mg404

b:19.7
occ:1.00
 OE2 B:GLU221 2.1 21.7 1.0
O1B B:FPS405 2.1 18.6 1.0
OD1 B:ASN213 2.1 17.3 1.0
O1A B:FPS405 2.1 17.7 1.0
O B:HOH791 2.2 16.8 1.0
OG B:SER217 2.2 18.9 1.0
CD B:GLU221 3.0 23.2 1.0
CG B:ASN213 3.1 21.2 1.0
CB B:SER217 3.2 17.0 1.0
PB B:FPS405 3.3 19.8 1.0
PA B:FPS405 3.3 17.1 1.0
ND2 B:ASN213 3.5 17.0 1.0
OE1 B:GLU221 3.5 21.6 1.0
O3A B:FPS405 3.5 19.9 1.0
O B:HOH792 3.9 27.5 1.0
O B:HOH832 4.0 25.0 1.0
NH1 B:ARG169 4.0 17.6 1.0
O B:ASN213 4.0 18.0 1.0
O2B B:FPS405 4.0 19.5 1.0
CG B:GLU221 4.3 17.6 1.0
O2A B:FPS405 4.3 17.7 1.0
C B:ASN213 4.4 19.1 1.0
CB B:ASN213 4.4 15.9 1.0
OD1 B:ASP214 4.5 20.6 1.0
O3B B:FPS405 4.5 20.4 1.0
CA B:SER217 4.6 19.6 1.0
S1 B:FPS405 4.6 22.5 1.0
CA B:ASP214 4.7 20.2 1.0
N B:ASP214 4.7 19.0 1.0
MG B:MG403 4.9 18.9 1.0
C B:SER217 4.9 20.7 1.0
O B:HOH701 5.0 19.2 1.0
O B:SER217 5.0 16.3 1.0

Magnesium binding site 7 out of 12 in 4kux

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Magnesium binding site 7 out of 12 in the Crystal Structure of Aspergillus Terreus Aristolochene Synthase Complexed with Farnesyl Thiolodiphosphate (Fspp)


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 Aspergillus Terreus Aristolochene Synthase Complexed with Farnesyl Thiolodiphosphate (Fspp) within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Mg701

b:31.2
occ:1.00
 O C:HOH933 2.0 33.3 1.0
O2A C:FPS705 2.0 25.4 1.0
O C:HOH934 2.1 34.4 1.0
O C:HOH935 2.1 27.3 1.0
OD1 C:ASP84 2.1 27.7 1.0
O C:HOH936 2.2 30.1 1.0
CG C:ASP84 3.1 33.8 1.0
MG C:MG702 3.1 28.8 1.0
PA C:FPS705 3.3 28.1 1.0
OD2 C:ASP84 3.3 27.6 1.0
O C:HOH932 3.8 30.8 1.0
S1 C:FPS705 4.0 31.1 1.0
O1A C:FPS705 4.0 27.6 1.0
OD1 C:ASP172 4.1 28.9 1.0
O C:HOH997 4.1 47.1 1.0
O C:HOH931 4.2 27.2 1.0
OD2 C:ASP172 4.2 28.9 1.0
NE2 C:GLN151 4.3 30.2 1.0
NH2 C:ARG169 4.4 37.3 1.0
O C:HOH963 4.4 39.2 1.0
CB C:ASP84 4.5 29.3 1.0
O C:HOH937 4.5 35.8 1.0
C1 C:FPS705 4.5 38.0 1.0
O3A C:FPS705 4.5 30.6 1.0
CG C:ASP172 4.5 29.4 1.0
O2B C:FPS705 4.6 28.7 1.0
O C:ASP172 4.6 26.2 1.0
C4 C:FPS705 4.8 31.8 1.0
O C:HOH930 4.9 31.1 1.0

Magnesium binding site 8 out of 12 in 4kux

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Magnesium binding site 8 out of 12 in the Crystal Structure of Aspergillus Terreus Aristolochene Synthase Complexed with Farnesyl Thiolodiphosphate (Fspp)


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 Aspergillus Terreus Aristolochene Synthase Complexed with Farnesyl Thiolodiphosphate (Fspp) within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Mg702

b:28.8
occ:1.00
 O2B C:FPS705 2.0 28.7 1.0
OD2 C:ASP84 2.0 27.6 1.0
O2A C:FPS705 2.1 25.4 1.0
O C:HOH931 2.1 27.2 1.0
O C:HOH930 2.1 31.1 1.0
O C:HOH933 2.2 33.3 1.0
CG C:ASP84 3.0 33.8 1.0
MG C:MG701 3.1 31.2 1.0
PA C:FPS705 3.2 28.1 1.0
PB C:FPS705 3.3 30.4 1.0
OD1 C:ASP84 3.3 27.7 1.0
O3A C:FPS705 3.5 30.6 1.0
O1A C:FPS705 3.9 27.6 1.0
OE2 C:GLU88 3.9 46.3 1.0
NZ C:LYS220 4.0 30.0 1.0
NH2 C:ARG308 4.1 30.3 1.0
O C:HOH932 4.2 30.8 1.0
O3B C:FPS705 4.2 33.2 1.0
O C:HOH936 4.2 30.1 1.0
CB C:ASP84 4.4 29.3 1.0
O C:HOH997 4.4 47.1 1.0
O1B C:FPS705 4.5 32.4 1.0
OE2 C:GLU221 4.5 31.3 1.0
OD1 C:ASP85 4.6 37.6 1.0
O C:ASP84 4.7 30.4 1.0
CD C:GLU88 4.8 48.5 1.0
MG C:MG703 4.8 27.9 1.0
O C:HOH934 4.8 34.4 1.0
O C:HOH935 4.9 27.3 1.0
C C:ASP84 4.9 33.9 1.0
S1 C:FPS705 5.0 31.1 1.0
O C:HOH937 5.0 35.8 1.0
CE C:LYS220 5.0 29.8 1.0

Magnesium binding site 9 out of 12 in 4kux

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Magnesium binding site 9 out of 12 in the Crystal Structure of Aspergillus Terreus Aristolochene Synthase Complexed with Farnesyl Thiolodiphosphate (Fspp)


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 9 of Crystal Structure of Aspergillus Terreus Aristolochene Synthase Complexed with Farnesyl Thiolodiphosphate (Fspp) within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Mg703

b:27.9
occ:1.00
 OE2 C:GLU221 1.9 31.3 1.0
OD1 C:ASN213 2.0 25.3 1.0
O1A C:FPS705 2.0 27.6 1.0
O3B C:FPS705 2.1 33.2 1.0
O C:HOH938 2.2 28.3 1.0
OG C:SER217 2.3 35.3 1.0
CD C:GLU221 3.0 37.8 1.0
CG C:ASN213 3.1 30.2 1.0
CB C:SER217 3.2 36.8 1.0
PA C:FPS705 3.2 28.1 1.0
PB C:FPS705 3.3 30.4 1.0
O3A C:FPS705 3.4 30.6 1.0
OE1 C:GLU221 3.5 33.8 1.0
ND2 C:ASN213 3.6 30.8 1.0
O2B C:FPS705 3.9 28.7 1.0
O C:HOH931 3.9 27.2 1.0
O C:HOH937 3.9 35.8 1.0
O C:ASN213 4.0 31.8 1.0
O2A C:FPS705 4.2 25.4 1.0
NH1 C:ARG169 4.2 33.4 1.0
CG C:GLU221 4.2 33.9 1.0
CB C:ASN213 4.4 26.7 1.0
C C:ASN213 4.4 36.8 1.0
O1B C:FPS705 4.5 32.4 1.0
S1 C:FPS705 4.6 31.1 1.0
OD1 C:ASP214 4.6 29.1 1.0
CA C:SER217 4.6 35.7 1.0
MG C:MG702 4.8 28.8 1.0
N C:ASP214 4.9 26.1 1.0
CA C:ASP214 4.9 28.9 1.0
O C:SER217 4.9 31.3 1.0
C C:SER217 5.0 36.0 1.0
OH C:TYR309 5.0 33.5 1.0

Magnesium binding site 10 out of 12 in 4kux

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Magnesium binding site 10 out of 12 in the Crystal Structure of Aspergillus Terreus Aristolochene Synthase Complexed with Farnesyl Thiolodiphosphate (Fspp)


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 10 of Crystal Structure of Aspergillus Terreus Aristolochene Synthase Complexed with Farnesyl Thiolodiphosphate (Fspp) within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Mg701

b:32.3
occ:1.00
 OE2 D:GLU221 2.1 32.7 1.0
OD1 D:ASN213 2.1 31.1 1.0
O1B D:FPS704 2.1 30.2 1.0
O1A D:FPS704 2.1 36.0 1.0
O D:HOH860 2.2 29.1 1.0
OG D:SER217 2.3 30.9 1.0
CG D:ASN213 3.0 37.8 1.0
CD D:GLU221 3.0 42.0 1.0
PB D:FPS704 3.2 30.7 1.0
CB D:SER217 3.2 29.0 1.0
O3A D:FPS704 3.3 26.3 1.0
ND2 D:ASN213 3.3 31.9 1.0
PA D:FPS704 3.3 34.0 1.0
OE1 D:GLU221 3.5 34.1 1.0
O D:HOH906 3.7 43.4 1.0
O D:ASN213 3.9 31.9 1.0
O2B D:FPS704 4.0 27.5 1.0
NH1 D:ARG169 4.2 35.4 1.0
CG D:GLU221 4.2 35.8 1.0
O D:HOH857 4.3 30.1 1.0
C D:ASN213 4.3 35.8 1.0
O3B D:FPS704 4.3 34.5 1.0
O2A D:FPS704 4.4 30.1 1.0
CB D:ASN213 4.4 23.7 1.0
OD1 D:ASP214 4.5 31.5 1.0
CA D:SER217 4.6 32.7 1.0
N D:ASP214 4.7 34.9 1.0
S1 D:FPS704 4.7 40.2 1.0
NH2 D:ARG169 4.8 52.3 1.0
CA D:ASP214 4.8 38.4 1.0
CZ D:ARG169 4.9 57.3 1.0
MG D:MG702 4.9 30.0 1.0
CA D:ASN213 5.0 31.8 1.0

Reference:

M.Chen, N.Al-Lami, M.Janvier, E.L.D'antonio, J.A.Faraldos, D.E.Cane, R.K.Allemann, D.W.Christianson. Mechanistic Insights From the Binding of Substrate and Carbocation Intermediate Analogues to Aristolochene Synthase. Biochemistry V. 52 5441 2013.
ISSN: ISSN 0006-2960
PubMed: 23905850
DOI: 10.1021/BI400691V
Page generated: Sat Aug 17 03:58:53 2024

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