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The two reactions compared are done so using a Tanimoto similarity score (for more information, please see the MACiE FAQ) for the bond changes only. The score maay range from 0 to 1 where 1 indicates that the two reactions are identical at the bond change level and 0 indicates that there are no bond changes in common.


Key

1.0-0.9 0.9-0.8 0.8-0.7 0.7-0.6 0.6-0.5 0.5-0.4 0.4-0.3 0.3-0.2 0.2-0.1 0.1-0.0 =0

Results for Comparison of M0215 and M0119

These two reactions have a combined similarity of 0.45


M0215

View
Comparison

M0119

View
EC 4.1.1.1
pyruvate decarboxylase
Class EC 1.2.7.1
pyruvate:ferredoxin oxidoreducatse

Image of Pyruvate

right arrow

Image of Carbon dioxide

Image of Acetaldehyde

Pyruvate
C00022
CHEBI:15361
Carbon dioxide
C00011
CHEBI:16526
Acetaldehyde
C00084
CHEBI:15343
0.33

Image of oxidised ferredoxin

Image of pyruvate

Image of CoA

right arrow

Image of proton

Image of acetyl-CoA

Image of carbon dioxide

Image of reduced ferredoxin (2-)

oxidised ferredoxin
C00139
CHEBI:17908
pyruvate
C00022
CHEBI:15361
CoA
C00010
CHEBI:57287
proton
C00080
CHEBI:24636
acetyl-CoA
C00024
CHEBI:57288
carbon dioxide
C00011
CHEBI:16526
reduced ferredoxin (2-)
C00138
CHEBI:17513

Catalytic CATH Codes

3.40.50.970

Catalytic CATH Codes

3.40.50.970

Active Site



0.16194

Active Site



Catalytic Residues

Type Number Chain Location of Function
Glu 51 B Side Chain
Gly 417 A Main Chain Carbonyl
Asp 28 B Side Chain
Glu 477 A Side Chain
His 114 B Side Chain
His 115 B Side Chain
0.1666

Catalytic Residues

Type Number Chain Location of Function
Thr 31 A Side Chain
Glu 64 A Side Chain
Arg 114 A Side Chain
Asn 996 A Side Chain

Organic Cofactors

Type Identity Chain
Thiamine diphosphate TPP 557 A

Organic Cofactors

Type Identity Chain
Thiamine diphosphate TPP 2236 A

Metal Cofactors

Type Het group Number Chain
magnesium MG 558 A

Metal Cofactors

Type Het group Number Chain
iron SF4 2235 A
iron SF4 2234 A
iron SF4 2233 A
magnesium MG 2238 A

Reaction occurs across 6 steps

0.5845

Reaction occurs across 7 steps

Step 1
GIF of Reaction Step M0215.stg01

Glu51B deprotonates the thiamine diphosphate cofactor, which initiates double bond rearrangement that results in the deprotonation of the N=CH-S group, activating the cofactor.
1 Step 1
GIF of Reaction Step M0119.stg01

Glu64 deprotonates the thiamine diphosphate cofactor, which initiates double bond rearrangement that results in the deprotonation of the N=CH-S group, activating the cofactor.
Step 2
GIF of Reaction Step M0215.stg02

The carbanion of thiamine diphosphate attacks the carbonyl carbon of pyruvate in a nucleophilic addition that results in the cofactor undergoing double bond rearrangement that results in the deprotonation of Glu51B.
1 Step 2
GIF of Reaction Step M0119.stg02

The carbanion of thiamine diphosphate initiates a nucleophilic attack on the carbonyl carbon of pyruvate in an addition reaction that results in the cofactor undergoing double bond rearrangement that results in the deprotonation of Glu64.
Step 3
GIF of Reaction Step M0215.stg03

Carbon dioxide eliminates from the covalently attached pyruvate intermediate. Thiamine diphosphate acts as an electron sink.
0.5 Step 3
GIF of Reaction Step M0119.stg03

The covalently bound pyruvate undergoes decarboxylation, resulting in double bond rearrangement, a single electron being transferred to ferredoxin via three iron-sulfur clusters and the formation of a one-electron bond between the cofactor and the formyl group.
Step 4
GIF of Reaction Step M0215.stg04

Thiamine diphosphate initiates a double bond rearrangement, which results in the intermediate deprotonating Asp28B, which in turn deprotonates His115B.
0 Step 4
GIF of Reaction Step M0119.stg04

The C-C one electron bond between the cofator and the formyl group fragments.
Step 5
GIF of Reaction Step M0215.stg05

Glu51B deprotonates thiamine diphosphate, which initiates a double bond rearrangement, that deprotonates the hydroxide of the intermediate, and results in a reformation of the carbanionic activated cofactor and the acetaldehyde product.
0.09 Step 5
GIF of Reaction Step M0119.stg05

Water deprotonates CoA, which initiates a single electron transfer to ferredoxin through three iron-sulfur clusters.
Step 6
GIF of Reaction Step M0215.stg06

His115B deprotonates water. The carbanion of the thiamine diphosphate cofactor deprotonates the adjacent amine, which initiates double bond rearrangement that results in the deprotonation of Glu51B.
0 Step 6
GIF of Reaction Step M0119.stg06

The CoA thiyl and the acetyl radicals undergo colligation.
Step 7
No Step with this number present
N/A Step 7
GIF of Reaction Step M0119.stg07

The cofactor is regenerated through the nitrogen donating its lone pair into the ring to satisfy the electron deficient carbon.

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