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Sodium in PDB 6r6u: Crystal Structure of Human Cis-Aconitate Decarboxylase

Enzymatic activity of Crystal Structure of Human Cis-Aconitate Decarboxylase

All present enzymatic activity of Crystal Structure of Human Cis-Aconitate Decarboxylase:
4.1.1.6;

Protein crystallography data

The structure of Crystal Structure of Human Cis-Aconitate Decarboxylase, PDB code: 6r6u was solved by P.Lukat, F.Chen, K.Saile, K.Buessow, F.Pessler, W.Blankenfeldt, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 60.41 / 1.71
Space group P 21 21 2
Cell size a, b, c (Å), α, β, γ (°) 102.010, 109.980, 74.974, 90.00, 90.00, 90.00
R / Rfree (%) 14.5 / 16.2

Sodium Binding Sites:

The binding sites of Sodium atom in the Crystal Structure of Human Cis-Aconitate Decarboxylase (pdb code 6r6u). This binding sites where shown within 5.0 Angstroms radius around Sodium atom.
In total 6 binding sites of Sodium where determined in the Crystal Structure of Human Cis-Aconitate Decarboxylase, PDB code: 6r6u:
Jump to Sodium binding site number: 1; 2; 3; 4; 5; 6;

Sodium binding site 1 out of 6 in 6r6u

Go back to Sodium Binding Sites List in 6r6u
Sodium binding site 1 out of 6 in the Crystal Structure of Human Cis-Aconitate Decarboxylase


Mono view


Stereo pair view

A full contact list of Sodium with other atoms in the Na binding site number 1 of Crystal Structure of Human Cis-Aconitate Decarboxylase within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Na502

b:20.8
occ:1.00
O A:ALA195 2.3 19.2 1.0
O B:ALA195 2.3 16.8 1.0
O B:GLY196 2.3 22.7 1.0
O A:GLY196 2.4 25.8 1.0
O A:HOH785 2.4 33.0 1.0
O B:HOH711 2.6 38.5 1.0
C A:ALA195 3.2 20.2 1.0
C B:ALA195 3.2 17.4 1.0
C A:GLY196 3.3 23.2 1.0
C B:GLY196 3.3 20.9 1.0
HA3 A:GLY196 3.3 26.1 1.0
HA3 B:GLY196 3.4 25.2 1.0
CA A:GLY196 3.6 21.7 1.0
CA B:GLY196 3.6 21.0 1.0
N A:GLY196 3.7 21.6 1.0
N B:GLY196 3.7 20.2 1.0
HE1 A:PHE245 3.8 23.1 1.0
HE1 B:PHE245 3.8 27.4 1.0
O A:HOH729 4.1 48.5 1.0
HZ B:PHE245 4.3 27.6 1.0
HZ A:PHE245 4.3 22.8 1.0
H A:GLY196 4.4 26.0 1.0
CA A:ALA195 4.4 20.2 1.0
H B:GLY196 4.4 24.3 1.0
CA B:ALA195 4.4 17.8 1.0
N A:ALA197 4.5 18.5 1.0
N B:ALA197 4.5 16.8 1.0
N A:ALA195 4.5 21.3 1.0
N B:ALA195 4.5 19.1 1.0
HA2 A:GLY196 4.5 26.1 1.0
O B:HIS194 4.5 24.9 1.0
CE1 A:PHE245 4.5 19.2 1.0
CE1 B:PHE245 4.6 22.8 1.0
HA2 B:GLY196 4.6 25.2 1.0
HA A:ALA197 4.6 19.9 1.0
HA B:ALA197 4.6 19.4 1.0
O A:HIS194 4.6 27.1 1.0
C B:HIS194 4.7 21.7 1.0
C A:HIS194 4.7 23.5 1.0
H A:ALA195 4.7 25.5 1.0
H B:ALA195 4.8 22.9 1.0
CZ A:PHE245 4.8 18.9 1.0
CZ B:PHE245 4.8 23.0 1.0
HA A:ALA195 4.8 24.3 1.0
HA B:ALA195 4.9 21.4 1.0
HE1 A:PHE158 4.9 25.8 1.0

Sodium binding site 2 out of 6 in 6r6u

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Sodium binding site 2 out of 6 in the Crystal Structure of Human Cis-Aconitate Decarboxylase


Mono view


Stereo pair view

A full contact list of Sodium with other atoms in the Na binding site number 2 of Crystal Structure of Human Cis-Aconitate Decarboxylase within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Na503

b:27.6
occ:0.92
O A:ARG401 2.3 22.6 1.0
OD1 A:ASP400 2.3 21.4 1.0
O A:HOH800 2.4 25.9 1.0
O A:HOH647 2.5 25.2 1.0
HG A:SER289 2.9 37.0 1.0
H A:ARG401 3.0 26.2 1.0
C A:ARG401 3.5 21.9 1.0
HB2 A:SER289 3.5 33.3 1.0
CG A:ASP400 3.5 23.1 1.0
OG A:SER289 3.6 30.8 1.0
O A:HOH679 3.7 26.3 1.0
HB3 A:SER289 3.8 33.3 1.0
N A:ARG401 3.8 21.8 1.0
CB A:SER289 3.9 27.7 1.0
HA A:SER402 4.0 24.4 1.0
HA A:ALA286 4.0 24.5 1.0
OD2 A:ASP400 4.2 23.9 1.0
CA A:ARG401 4.3 21.5 1.0
N A:SER402 4.4 19.7 1.0
HB3 A:ASP400 4.5 26.5 1.0
HB2 A:SER402 4.5 27.3 1.0
CB A:ASP400 4.6 22.0 1.0
CA A:SER402 4.6 20.3 1.0
O A:HOH621 4.7 33.1 1.0
HB3 A:ARG401 4.7 27.2 1.0
C A:ASP400 4.9 22.0 1.0
HA A:ASP400 5.0 25.9 1.0
CA A:ALA286 5.0 20.4 1.0
O A:ASP285 5.0 22.5 1.0

Sodium binding site 3 out of 6 in 6r6u

Go back to Sodium Binding Sites List in 6r6u
Sodium binding site 3 out of 6 in the Crystal Structure of Human Cis-Aconitate Decarboxylase


Mono view


Stereo pair view

A full contact list of Sodium with other atoms in the Na binding site number 3 of Crystal Structure of Human Cis-Aconitate Decarboxylase within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Na504

b:41.0
occ:1.00
O A:TYR246 2.2 25.9 1.0
O A:HOH847 2.2 46.3 1.0
O A:HOH601 2.3 34.9 1.0
O A:GLY243 2.4 20.8 1.0
C A:TYR246 3.4 25.7 1.0
H A:TYR246 3.4 25.1 1.0
C A:GLY243 3.5 20.4 1.0
HA A:ALA244 3.5 25.7 1.0
HE B:ARG157 3.7 54.8 1.0
HB2 A:TYR249 3.8 30.6 1.0
OE1 A:GLU239 3.8 50.1 1.0
HB2 A:TYR246 3.9 28.3 1.0
N A:TYR246 4.1 20.9 1.0
HA A:ALA247 4.1 41.1 1.0
O A:ALA247 4.1 38.2 1.0
CA A:ALA244 4.2 21.4 1.0
CA A:TYR246 4.2 23.0 1.0
N A:ALA244 4.3 21.0 1.0
C A:ALA244 4.3 20.6 1.0
HD2 B:ARG157 4.3 47.2 1.0
O A:HOH726 4.3 37.4 1.0
HA3 A:GLY243 4.3 24.4 1.0
C A:ALA247 4.4 36.2 1.0
O A:ALA244 4.4 21.3 1.0
N A:ALA247 4.4 30.4 1.0
NE B:ARG157 4.4 45.6 1.0
CA A:GLY243 4.4 20.3 1.0
CB A:TYR246 4.5 23.6 1.0
CA A:ALA247 4.5 34.3 1.0
HA2 A:GLY243 4.5 24.4 1.0
O A:GLU239 4.6 24.6 1.0
O A:HOH663 4.6 50.4 1.0
H A:TYR249 4.6 37.5 1.0
CB A:TYR249 4.6 25.4 1.0
HB3 A:TYR249 4.7 30.6 1.0
HH11 B:ARG157 4.8 62.7 1.0
HB3 A:GLU239 4.8 34.4 1.0
N A:PHE245 4.9 19.5 1.0
HB3 A:TYR246 4.9 28.3 1.0
CD B:ARG157 4.9 39.3 1.0
HA A:GLU239 5.0 30.1 1.0

Sodium binding site 4 out of 6 in 6r6u

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Sodium binding site 4 out of 6 in the Crystal Structure of Human Cis-Aconitate Decarboxylase


Mono view


Stereo pair view

A full contact list of Sodium with other atoms in the Na binding site number 4 of Crystal Structure of Human Cis-Aconitate Decarboxylase within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Na504

b:49.0
occ:1.00
O B:TYR246 2.3 27.3 1.0
O B:GLY243 2.4 20.9 1.0
O A:HOH849 2.4 51.1 1.0
O B:HOH672 2.9 40.3 1.0
H B:TYR246 3.4 24.9 1.0
C B:GLY243 3.5 21.3 1.0
C B:TYR246 3.5 25.9 1.0
HE A:ARG157 3.5 58.0 1.0
HA B:ALA244 3.6 25.0 1.0
HB2 B:TYR249 3.6 29.2 1.0
OE1 B:GLU239 3.8 51.2 1.0
HB2 B:TYR246 3.8 25.7 1.0
N B:TYR246 4.1 20.7 1.0
HD2 A:ARG157 4.1 49.6 1.0
CA B:ALA244 4.2 20.8 1.0
NE A:ARG157 4.2 48.3 1.0
HA B:ALA247 4.2 36.4 1.0
CA B:TYR246 4.2 22.2 1.0
N B:ALA244 4.2 19.9 1.0
HA3 B:GLY243 4.3 25.4 1.0
O B:GLU239 4.3 25.2 1.0
O B:ALA247 4.3 34.6 1.0
C B:ALA244 4.3 19.4 1.0
CA B:GLY243 4.4 21.1 1.0
C B:ALA247 4.4 31.9 1.0
O B:ALA244 4.5 20.6 1.0
N B:ALA247 4.5 28.6 1.0
CB B:TYR249 4.5 24.3 1.0
CB B:TYR246 4.5 21.4 1.0
HB3 B:GLU239 4.5 40.5 1.0
HA2 B:GLY243 4.5 25.4 1.0
HB3 B:TYR249 4.5 29.2 1.0
HH11 A:ARG157 4.6 65.7 1.0
CA B:ALA247 4.6 30.3 1.0
H B:TYR249 4.7 36.6 1.0
HA B:GLU239 4.7 32.5 1.0
CD A:ARG157 4.7 41.3 1.0
HB3 B:TYR246 4.9 25.7 1.0
N B:PHE245 4.9 18.6 1.0

Sodium binding site 5 out of 6 in 6r6u

Go back to Sodium Binding Sites List in 6r6u
Sodium binding site 5 out of 6 in the Crystal Structure of Human Cis-Aconitate Decarboxylase


Mono view


Stereo pair view

A full contact list of Sodium with other atoms in the Na binding site number 5 of Crystal Structure of Human Cis-Aconitate Decarboxylase within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Na505

b:32.2
occ:1.00
H B:PHE158 2.1 22.5 1.0
H B:ARG157 2.1 26.0 1.0
H B:LYS156 2.8 27.5 1.0
O6 B:BU3503 2.8 46.1 1.0
N B:PHE158 2.9 18.7 1.0
N B:ARG157 2.9 21.6 1.0
HB2 B:ARG157 3.0 30.5 1.0
O B:HOH691 3.0 29.1 1.0
H2 B:BU3503 3.1 52.3 1.0
O B:HOH606 3.2 30.8 1.0
O B:PHE158 3.2 20.3 1.0
N B:LYS156 3.4 22.9 1.0
HO6 B:BU3503 3.5 55.3 1.0
CA B:ARG157 3.6 21.5 1.0
HB2 B:PRO155 3.6 21.3 1.0
HB2 B:PHE158 3.6 23.7 1.0
HO5 B:BU3503 3.6 47.4 1.0
HA B:PRO155 3.6 23.2 1.0
C B:ARG157 3.7 18.7 1.0
CB B:ARG157 3.7 25.4 1.0
C2 B:BU3503 3.7 43.5 1.0
C3 B:BU3503 3.8 46.0 1.0
HB3 B:PRO155 3.8 21.3 1.0
CA B:PHE158 3.8 19.2 1.0
O5 B:BU3503 3.9 39.5 1.0
C B:PHE158 4.0 19.5 1.0
C B:LYS156 4.0 24.7 1.0
CB B:PRO155 4.0 17.8 1.0
H41 B:BU3503 4.0 56.6 1.0
CA B:PRO155 4.1 19.3 1.0
C B:PRO155 4.2 22.0 1.0
CA B:LYS156 4.2 27.1 1.0
OE2 B:GLU150 4.2 32.7 0.3
HD2 B:PHE158 4.2 24.2 1.0
CB B:PHE158 4.2 19.7 1.0
HB2 B:LYS156 4.2 42.0 1.0
HB3 B:ARG157 4.3 30.5 1.0
C4 B:BU3503 4.4 47.2 1.0
HA B:ARG157 4.5 25.9 1.0
HG2 B:ARG157 4.6 38.5 1.0
HG2 B:MET199 4.6 20.9 1.0
H3 B:BU3503 4.6 55.3 1.0
CD B:GLU150 4.7 32.6 0.3
HA B:PHE158 4.7 23.0 1.0
CB B:LYS156 4.7 35.0 1.0
CG B:ARG157 4.7 32.0 1.0
O B:PHE245 4.8 20.8 1.0
H42 B:BU3503 4.9 56.6 1.0
CD2 B:PHE158 4.9 20.1 1.0
O B:ARG157 4.9 18.9 1.0
HG3 B:MET199 4.9 20.9 1.0
OE1 B:GLU150 5.0 31.1 0.3
HB3 B:PHE158 5.0 23.7 1.0

Sodium binding site 6 out of 6 in 6r6u

Go back to Sodium Binding Sites List in 6r6u
Sodium binding site 6 out of 6 in the Crystal Structure of Human Cis-Aconitate Decarboxylase


Mono view


Stereo pair view

A full contact list of Sodium with other atoms in the Na binding site number 6 of Crystal Structure of Human Cis-Aconitate Decarboxylase within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Na506

b:52.6
occ:1.00
O B:HOH718 2.3 51.4 1.0
OE2 B:GLU372 2.5 30.3 1.0
HG2 B:GLU370 2.9 39.2 1.0
CD B:GLU372 3.5 27.7 1.0
HG3 B:GLU372 3.5 29.6 1.0
HG22 B:VAL310 3.5 25.0 1.0
HG2 B:GLU372 3.6 29.6 1.0
O B:HOH605 3.6 40.3 1.0
HG21 B:VAL310 3.6 25.0 1.0
CG B:GLU372 3.8 24.6 1.0
CG B:GLU370 3.8 32.6 1.0
O B:HOH846 3.9 44.1 1.0
HG11 B:VAL310 4.0 23.9 1.0
CG2 B:VAL310 4.1 21.0 1.0
OE2 B:GLU370 4.1 26.8 1.0
CD B:GLU370 4.2 28.7 1.0
HB3 B:GLU370 4.3 33.6 1.0
HG3 B:GLU370 4.3 39.2 1.0
O B:HOH612 4.3 46.8 1.0
HG13 B:VAL310 4.6 23.9 1.0
OE1 B:GLU372 4.6 27.8 1.0
CB B:GLU370 4.7 27.9 1.0
CG1 B:VAL310 4.7 20.0 1.0
HG23 B:VAL310 4.7 25.0 1.0
O B:HOH887 4.9 38.0 1.0

Reference:

F.Chen, P.Lukat, A.A.Iqbal, K.Saile, V.Kaever, J.Van Den Heuvel, W.Blankenfeldt, K.Bussow, F.Pessler. Crystal Structure Ofcis-Aconitate Decarboxylase Reveals the Impact of Naturally Occurring Human Mutations on Itaconate Synthesis. Proc.Natl.Acad.Sci.Usa V. 116 20644 2019.
ISSN: ESSN 1091-6490
PubMed: 31548418
DOI: 10.1073/PNAS.1908770116
Page generated: Tue Oct 8 13:04:20 2024

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