spacer

Analysis of the Aldolase class I (CATH:3.20.20.70) dataset

There are 21 entries in this dataset.


Entry Number Enzyme Name EC Code PDB Code CATH Code
M0102
Structure Overview
L-lactate dehydrogenase (cytochrome) 1.1.2.3 1fcb 3.20.20.70
3.10.120.10
M0108
Structure Overview
2,4-dienoyl-CoA reductase (NADPH) 1.3.1.34 1ps9 3.20.20.70
3.40.50.720
3.50.50.60
M0109
Structure Overview
dihydroorotate oxidase 1.3.3.1 1d3g 3.20.20.70
M0304
Structure Overview
glutamate synthase (NADPH) 1.4.1.13 1ea0 3.60.20.10
3.20.20.70
2.160.20.60
3.60.20.10
M0111
Structure Overview
glutamate synthase (ferredoxin) 1.4.7.1 1ofd 3.60.20.10
3.20.20.70
2.160.20.60
3.20.20.70
M0114
Structure Overview
trimethylamine dehydrogenase 1.5.8.2 2tmd 3.20.20.70
3.50.50.60
3.40.50.720
M0319
Structure Overview
NADPH dehydrogenase 1.6.99.1 1oya 3.20.20.70
M0148
Structure Overview
transaldolase 2.2.1.2 1onr 3.20.20.70
M0008
Structure Overview
nicotinate-nucleotide diphosphorylase (carboxylating) 2.4.2.19 1qpr 3.20.20.70
3.90.1170.20
M0243
Structure Overview
pyridoxine 5'-phosphate synthase 2.6.99.2 1ho1 3.20.20.70
3.20.20.70
M0050
Structure Overview
orotidine-5'-phosphate decarboxylase 4.1.1.23 1dbt 3.20.20.70
M0252
Structure Overview
indole-3-glycerol-phosphate synthase 4.1.1.48 1igs 3.20.20.70
M0236
Structure Overview
3-dehydro-L-gulonate-6-phosphate decarboxylase 4.1.1.85 1q6l 3.20.20.70
M0052
Structure Overview
fructose-bisphosphate aldolase (Class II) 4.1.2.13 1b57 3.20.20.70
M0222
Structure Overview
fructose-bisphosphate aldolase (Class I) 4.1.2.13 2qut 3.20.20.70
3.20.20.70
M0054
Structure Overview
3-dehydroquinate dehydratase (type I) 4.2.1.10 1qfe 3.20.20.70
M0230
Structure Overview
porphobilinogen synthase 4.2.1.24 1gzg 3.20.20.70
3.20.20.70
M0267
Structure Overview
dihydrodipicolinate synthase 4.2.1.52 1dhp 3.20.20.70
M0270
Structure Overview
ribulose-phosphate 3-epimerase 5.1.3.1 1h1z 3.20.20.70
3.20.20.70
M0324
Structure Overview
triosephosphate isomerase 5.3.1.1 1tph 3.20.20.70
M0223
Structure Overview
pyruvate carboxylase 6.4.1.1 2qf7 3.20.20.70
3.30.470.20
3.40.50.20
2.40.50.100
3.10.600.10

EC Class Composition

    


CATH Domain Composition

Step Analysis

There are an average of 6.33 number of steps in this dataset. The median number of steps is 4. The maximum number of steps in this dataset is 16 and the minimum is 2. The following graph shows the frequency of MACiE entries in this dataset with a given number of steps.


Amino Acid Residues

There are an average of 4.28 number of catalytic amino acid residues in a MACiE reaction for this dataset. The maximum number of amino acid residues in this dataset is 9 and the minimum is 2. The following barchart shows the frequency of the different catalytic amino acid residues in this dataset.


For the purposes of the following graph, amino acid residues are split into three generaic categories: polar (neutral), polar (charged) and hydrophobic. The neutral residues are: Ser, Thr, Cys, Asn, Gln, Tyr as well as the main chain portions of the amide and carbonyl groups. The charged residues are: Lys, Arg, His, Asp, Glu as well as the main chain portions of the N and C termini. The hydrophobic residues are: Ala, Val, Leu, Ile, Met, Phe, Trp, Pro, Gly. The following pie charts show the distribution of amino acid residue type by dataset (left) to the complete MACiE dataset (right)

    

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

Functional Profiles of the catalytic amino acids in Aldolase class I (CATH:3.20.20.70) Entries

Activation Steric Stabilisation Proton Shuttling Hydrogen Shuttling Single Electron Shuttling Electron Pair Shuttling Covalent Catalysis
Arg
(0.14)
0.5
0.07
-1
0.14
-----
Asn
(0.28)
0.28
0.08
0.14
0.04
0.85
0.24
-----
Asp
(0.42)
0.25
0.10
-0.5
0.21
0.41
0.17
----
Cys
(0.14)
0.33
0.04
--0.66
0.09
---0.66
0.09
Gln
(0.09)
--0.5
0.04
--0.5
0.04
--
Glu
(0.52)
0.35
0.18
-0.64
0.33
0.57
0.29
----
His
(0.38)
0.2
0.07
-0.4
0.15
0.7
0.26
----
Lys
(0.61)
0.06
0.03
0.06
0.03
0.37
0.22
0.62
0.38
--0.37
0.22
0.37
0.22
Phe
(0.04)
1
0.04
-1
0.04
-----
Ser
(0.19)
0.25
0.04
-0.75
0.14
0.25
0.04
----
Thr
(0.19)
0.25
0.04
-0.75
0.14
-----
Trp--------
Tyr
(0.28)
0.33
0.09
-0.5
0.14
0.66
0.18
----

The number below the residue name is the normalisation factor, and is calculated as the number of reactions in which that residue type occurs, divided by the total number of reactions in the dataset. The top number (emboldened) is the raw profile of that residue type and is calculated as the total number of unique residues of a given type performing a given function divided by the total number of that residue type in the dataset. The lower number is the normalised profile, which is calculated as the raw profile multiplied by the normalisation factor. Thus, if the residue is only ever seen in the dataset acting as a stabiliser, the raw profile will be 1, however, if that residue is only present in half the reactions, then the normailsation factor will be 0.5 and the normalised profile will also be 0.5.

Catalytic Machinery Similarities

This is calculated as a combination of the complement of catalytic amino acid residues present in each entry and the superimposition of the active site as calculated using IsoCleft.


M0102
1.1.2.3
M0108
1.3.1.34
M0109
1.3.3.1
M0304
1.4.1.13
M0111
1.4.7.1
M0114
1.5.8.2
M0319
1.6.99.1
M0148
2.2.1.2
M0008
2.4.2.19
M0243
2.6.99.2
M0050
4.1.1.23
M0252
4.1.1.48
M0236
4.1.1.85
M0052
4.1.2.13
M0222
4.1.2.13
M0054
4.2.1.10
M0230
4.2.1.24
M0267
4.2.1.52
M0270
5.1.3.1
M0324
5.3.1.1
M0223
6.4.1.1
M0102
1.1.2.3
10.31620.02370.010800.450.24140.16220.14990.14960.31570.01450.37380.180.15750.19130.0130.19670.29990.14990.2999
M0108
1.3.1.34
0.316210.02580.00930.29990.32190.180.12320.25710.38030.01180.13840.26450.13830.22000.299900.15160.01650.25710
M0109
1.3.3.1
0.02370.025810.01220.149600.090.31900.14420.04080.12650.25480.128500.23290.14990.31950.14990.13510.29990.1125
M0304
1.4.1.13
0.01080.00930.012210.27400.180.2250.014600.04280.01710.08990.01770.19310.01250.01330.00910.0209000.0103
M0111
1.4.7.1
00.29990.14960.274010.06920.12050.13840.2250.1880.05990.29200.13840.15790.21330.16160.14910.07850.01240.13840.0599
M0114
1.5.8.2
0.450.321900.180.069210.2250.015900.14200.015800.149900.08300.180.01140.19670.01550.14990.0094
M0319
1.6.99.1
0.24140.180.090.2250.12050.22510.105300.282500.11990.090.23990.05290.099900.09990.01850.090
M0148
2.2.1.2
0.16220.12320.31900.01460.13840.01590.105310.540.1350.47890.38730.55750.37290.47620.360.29990.14990.25710.29990.45
M0008
2.4.2.19
0.14990.25710.144200.225000.5410.20190.46560.39770.55850.370.46810.3850.29990.14990.25710.29990.4613
M0243
2.6.99.2
0.14960.38030.04080.04280.1880.14200.28250.1350.2019100.19960.24990.15630.14540.2646000.01050.24990.0084
M0050
4.1.1.23
0.31570.01180.12650.01710.05990.015800.47890.4656010.15290.47880.31260.29990.12850.25710.15630.62880.11250.919
M0252
4.1.1.48
0.01450.13840.25480.08990.292000.11990.38730.39770.19960.152910.360.28220.6750.41570.360.16360.06420.49990.1384
M0236
4.1.1.85
0.37380.26450.12850.01770.13840.14990.090.55750.55850.24990.47880.3610.37520.46490.6750.31440.17020.27570.540.45
M0052
4.1.2.13
0.180.138300.19310.157900.23990.37290.370.15630.31260.28220.375210.24540.1950.014800.32200.14990.3136
M0222
4.1.2.13
0.15750.22000.23290.01250.21330.08300.05290.47620.46810.14540.29990.6750.46490.245410.37640.34320.26690.22430.450.3096
M0054
4.2.1.10
0.19130.29990.14990.01330.16160.180.09990.360.3850.26460.12850.41570.6750.1950.376410.360.180.02450.6750.1465
M0230
4.2.1.24
0.01300.31950.00910.14910.011400.29990.299900.25710.360.31440.01480.34320.3610.38080.01860.29990.2712
M0267
4.2.1.52
0.19670.15160.14990.02090.07850.19670.09990.14990.149900.15630.16360.170200.26690.180.380810.01480.14990.1426
M0270
5.1.3.1
0.29990.01650.135100.01240.01550.01850.25710.25710.01050.62880.06420.27570.32200.22430.02450.01860.014810.11250.5999
M0324
5.3.1.1
0.14990.25710.299900.13840.14990.090.29990.29990.24990.11250.49990.540.14990.450.6750.29990.14990.112510.1125
M0223
6.4.1.1
0.299900.11250.01030.05990.009400.450.46130.00840.9190.13840.450.31360.30960.14650.27120.14260.59990.11251

Cofactors

Number of Metal Cofactors Number of Organic CofactorsBiotinFADFMNFe(III)3S4Fe(III)4S4Fe3S4Fe4S4HemeMg(II)Mn(II)Na(I)Zn(II)
M0102
1.1.2.3
1 1 11
M0108
1.3.1.34
1 2 111
M0109
1.3.3.1
1 1
M0304
1.4.1.13
3 2 1112
M0111
1.4.7.1
1 1 11
M0114
1.5.8.2
1 1 11
M0319
1.6.99.1
1 1
M0148
2.2.1.2
M0008
2.4.2.19
2 2
M0243
2.6.99.2
M0050
4.1.1.23
M0252
4.1.1.48
M0236
4.1.1.85
1 1
M0052
4.1.2.13
2 11
M0222
4.1.2.13
M0054
4.2.1.10
M0230
4.2.1.24
1 1
M0267
4.2.1.52
M0270
5.1.3.1
1 1
M0324
5.3.1.1
M0223
6.4.1.1
1 1 11

Mechanisms

The following graphs show the distribution of mechanism class by dataset (left) to the complete MACiE dataset (right)

    

The following graphs show the distribution of mechanism type by dataset (left) to the complete MACiE dataset (right)

    


Bond Changes

Overall Reaction Overview

C-C
Formed
C-C
Cleaved
C-C
Stereo
C-C
1 to 2
C-C
2 to 1
C-H
Formed
C-H
Cleaved
C-H
Stereo
C-N
Formed
C-N
Formed
C-N
Cleaved
C-N
1 to 2
C-O
Formed
C-O
Formed
C-O
Cleaved
C-O
Stereo
C-O
1 to 2
C-O
Cleaved
C-O
2 to 1
N-H
Formed
N-H
Cleaved
O-H
Formed
O-H
Cleaved
P-O
Formed
P-O
Cleaved
M0102
1.1.2.3
111
M0108
1.3.1.34
12211
M0109
1.3.3.1
1312122
M0304
1.4.1.13
111111
M0111
1.4.7.1
111111
M0114
1.5.8.2
11112
M0319
1.6.99.1
112111
M0148
2.2.1.2
111111
M0008
2.4.2.19
111111
M0243
2.6.99.2
12311122151
M0050
4.1.1.23
111
M0252
4.1.1.48
1111112
M0236
4.1.1.85
11111
M0052
4.1.2.13
111212221
M0222
4.1.2.13
111121
M0054
4.2.1.10
11111
M0230
4.2.1.24
1231214
M0267
4.2.1.52
1111
M0270
5.1.3.1
11
M0324
5.3.1.1
111111
M0223
6.4.1.1
1111111

Overall Reaction (Bond only) Similarities

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

M0102
1.1.2.3
M0108
1.3.1.34
M0109
1.3.3.1
M0304
1.4.1.13
M0111
1.4.7.1
M0114
1.5.8.2
M0319
1.6.99.1
M0148
2.2.1.2
M0008
2.4.2.19
M0243
2.6.99.2
M0050
4.1.1.23
M0252
4.1.1.48
M0236
4.1.1.85
M0052
4.1.2.13
M0222
4.1.2.13
M0054
4.2.1.10
M0230
4.2.1.24
M0267
4.2.1.52
M0270
5.1.3.1
M0324
5.3.1.1
M0223
6.4.1.1
M0102
1.1.2.3
10.07690.080.12500.3750.20.28570.1250.07840.20.18180.14280.09090.09090.14280.0833000.50.25
M0108
1.3.1.34
0.076910.250.21420.13330.05550.818100.13330.10520.16660.10520.14280.03220.05260.14280.119000.21420.0588
M0109
1.3.3.1
0.080.2510.071400.06660.22220.15380.07140.407400.360.03570.40620.3750.38090.50.07690.040.250.1481
M0304
1.4.1.13
0.1250.21420.071410.71420.16660.2500.20.13720.1250.14280.10.080.15380.10.1666000.20.0833
M0111
1.4.7.1
00.133300.714210.16660.153800.20.0740.1250.06660.10.03840.071400.0769000.09090
M0114
1.5.8.2
0.3750.05550.06660.16660.166610.21420.166600.090900.058800.11530.06250.08330.0731000.27270.25
M0319
1.6.99.1
0.20.81810.22220.250.15380.214210.07140.15380.12960.20.11760.16660.07140.05880.16660.125000.36360.1428
M0148
2.2.1.2
0.285700.1538000.16660.071410.33330.13720.28570.45450.22220.28570.36360.10.13510.2500.50.3
M0008
2.4.2.19
0.1250.13330.07140.20.200.15380.333310.160.50.33330.3750.080.07140.22220.13510.111100.33330.1818
M0243
2.6.99.2
0.07840.10520.40740.13720.0740.09090.12960.13720.16100.40900.28070.1960.26660.83330.056600.18360.2553
M0050
4.1.1.23
0.20.166600.1250.12500.20.28570.5010.18180.60000000.28570
M0252
4.1.1.48
0.18180.10520.360.14280.06660.05880.11760.45450.33330.4090.181810.15380.240.26660.36360.53330.076900.33330.3076
M0236
4.1.1.85
0.14280.14280.03570.10.100.16660.22220.37500.60.153810.181800000.40.22220
M0052
4.1.2.13
0.09090.03220.40620.080.03840.11530.07140.28570.080.280700.240.181810.50.18180.26660.13630.21050.28570.2173
M0222
4.1.2.13
0.09090.05260.3750.15380.07140.06250.05880.36360.07140.19600.266600.510.27270.21620.300.36360.2307
M0054
4.2.1.10
0.14280.14280.38090.100.08330.16660.10.22220.266600.363600.18180.272710.28120.12500.22220.3333
M0230
4.2.1.24
0.08330.1190.50.16660.07690.07310.1250.13510.13510.833300.533300.26660.21620.281210.025600.20.2285
M0267
4.2.1.52
000.076900000.250.11110.056600.076900.13630.30.1250.0256100.11110.2222
M0270
5.1.3.1
000.040000000000.40.21050000100
M0324
5.3.1.1
0.50.21420.250.20.09090.27270.36360.50.33330.18360.28570.33330.22220.28570.36360.22220.20.1111010.3
M0223
6.4.1.1
0.250.05880.14810.083300.250.14280.30.18180.255300.307600.21730.23070.33330.22850.222200.31

View overall reaction images

Step Centric Overview

MACiE Id Total Number of Overall Bond Changes Total Number of Steps Total Number of Step Bond Changes Average Number of bond changes per step Total Number of Bonds Formed Total Number of Bonds Cleaved Total Number of Bonds Changed Order
M0102
1.1.2.3
3 6 15 2.5 4 4 7
M0108
1.3.1.34
7 6 36 6 6 6 24
M0109
1.3.3.1
12 2 20 10 4 4 12
M0304
1.4.1.13
6 10 56 5.6 18 16 22
M0111
1.4.7.1
6 10 45 4.5 16 16 13
M0114
1.5.8.2
6 4 16 4 4 5 7
M0319
1.6.99.1
7 3 18 6 4 4 10
M0148
2.2.1.2
6 9 44 4.88 17 17 10
M0008
2.4.2.19
6 5 14 2.8 5 6 3
M0243
2.6.99.2
20 8 50 6.25 16 17 17
M0050
4.1.1.23
3 2 6 3 2 3 1
M0252
4.1.1.48
8 5 22 4.4 7 8 7
M0236
4.1.1.85
5 3 12 4 3 4 5
M0052
4.1.2.13
13 4 18 4.5 7 5 6
M0222
4.1.2.13
7 10 48 4.8 20 18 10
M0054
4.2.1.10
5 9 54 6 16 17 21
M0230
4.2.1.24
14 16 50 3.12 17 17 16
M0267
4.2.1.52
4 9 28 3.11 9 9 10
M0270
5.1.3.1
2 3 10 3.33 4 2 4
M0324
5.3.1.1
6 2 12 6 4 4 4
M0223
6.4.1.1
7 7 34 4.85 9 9 16

C-C
Formed
C-C
Cleaved
C-C
1 to 2
C-C
2 to 1
C-H
Formed
C-H
Cleaved
C-N
Formed
C-N
Cleaved
C-N
1 to 2
C-N
Cleaved
C-N
2 to 1
C-O
Formed
C-O
Formed
C-O
Cleaved
C-O
1 to 2
C-O
2 to 1
C-S
Formed
C-S
Cleaved
N-H
Formed
N-H
Cleaved
O-H
Formed
O-H
Cleaved
P-O
Formed
P-O
Cleaved
R-H
Formed
R-H
Cleaved
S-H
Formed
S-H
Cleaved
M0102
1.1.2.3
1112212221
M0108
1.3.1.34
672154112223
M0109
1.3.3.1
4222221131
M0304
1.4.1.13
3311216512311666611
M0111
1.4.7.1
1111133112311556711
M0114
1.5.8.2
11131212112
M0319
1.6.99.1
2421221112
M0148
2.2.1.2
111111221122221212
M0008
2.4.2.19
111121322
M0243
2.6.99.2
1533132141334106
M0050
4.1.1.23
111111
M0252
4.1.1.48
11211111112243
M0236
4.1.1.85
1111211112
M0052
4.1.2.13
1111211343
M0222
4.1.2.13
111111222113221413
M0054
4.2.1.10
211118812118865
M0230
4.2.1.24
14233244224595
M0267
4.2.1.52
111121322122441
M0270
5.1.3.1
11111131
M0324
5.3.1.1
1111111122
M0223
6.4.1.1
111111221552233111

Composite Reaction (Bond only) Similarities

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

This measure of similarity is based off the sum of all the bond changes in all the steps involved in the reaction mechanism.


M0102
1.1.2.3
M0108
1.3.1.34
M0109
1.3.3.1
M0304
1.4.1.13
M0111
1.4.7.1
M0114
1.5.8.2
M0319
1.6.99.1
M0148
2.2.1.2
M0008
2.4.2.19
M0243
2.6.99.2
M0050
4.1.1.23
M0252
4.1.1.48
M0236
4.1.1.85
M0052
4.1.2.13
M0222
4.1.2.13
M0054
4.2.1.10
M0230
4.2.1.24
M0267
4.2.1.52
M0270
5.1.3.1
M0324
5.3.1.1
M0223
6.4.1.1
M0102
1.1.2.3
10.34250.55310.31120.27380.55260.52270.10260.12240.17410.02630.14920.23680.14510.10510.21960.22050.49230.1750.05550.2588
M0108
1.3.1.34
0.342510.58330.54120.46070.380.50510.28340.13550.46150.0350.30.22330.27110.24390.43380.48410.44260.21150.22520.3777
M0109
1.3.3.1
0.55310.583310.38940.33540.57140.60860.2230.240.31060.04540.31250.28570.44440.19020.24210.34730.44440.350.280.3902
M0304
1.4.1.13
0.31120.54120.389410.8530.31570.30960.56410.16580.61560.05020.340.1840.29060.5320.79920.75290.54010.16660.18660.4825
M0111
1.4.7.1
0.27380.46070.33540.85310.28660.26410.63850.21930.6680.06790.45510.23120.35760.57380.75190.74090.58210.19860.24830.535
M0114
1.5.8.2
0.55260.380.57140.31570.286610.57890.16420.17070.19060.10340.32070.33330.280.13670.23570.22840.36360.29030.31570.2345
M0319
1.6.99.1
0.52270.50510.60860.30960.26410.578910.15570.19140.18380.05260.2380.37140.33330.13080.19080.20770.30660.37140.34880.2
M0148
2.2.1.2
0.10260.28340.2230.56410.63850.16420.155710.21050.71520.05510.3870.15440.37390.92810.49350.65910.29070.18930.22260.3309
M0008
2.4.2.19
0.12240.13550.240.16580.21930.17070.19140.210510.18860.07690.3750.33330.50.16340.10290.17240.22850.50.35290.3913
M0243
2.6.99.2
0.17410.46150.31060.61560.6680.19060.18380.71520.188610.0630.45740.16190.34670.72520.61780.86610.50760.17870.17050.4339
M0050
4.1.1.23
0.02630.0350.04540.05020.06790.10340.05260.05510.07690.06310.19040.33330.12820.04120.05970.06730.06060.11110.250.081
M0252
4.1.1.48
0.14920.30.31250.340.45510.32070.2380.3870.3750.45740.190410.38090.51850.32330.31960.42850.440.38090.44680.4047
M0236
4.1.1.85
0.23680.22330.28570.1840.23120.33330.37140.15440.33330.16190.33330.380910.44440.12870.12740.150.2380.6470.58330.2571
M0052
4.1.2.13
0.14510.27110.44440.29060.35760.280.33330.37390.50.34670.12820.51850.444410.31720.17030.3160.30760.6250.550.4358
M0222
4.1.2.13
0.10510.24390.19020.5320.57380.13670.13080.92810.16340.72520.04120.32330.12870.317210.46950.64170.28690.16050.15610.2791
M0054
4.2.1.10
0.21960.43380.24210.79920.75190.23570.19080.49350.10290.61780.05970.31960.12740.17030.469510.76420.50660.09360.13530.3913
M0230
4.2.1.24
0.22050.48410.34730.75290.74090.22840.20770.65910.17240.86610.06730.42850.150.3160.64170.764210.58190.16750.1650.472
M0267
4.2.1.52
0.49230.44260.44440.54010.58210.36360.30660.29070.22850.50760.06060.440.2380.30760.28690.50660.581910.21870.12820.6235
M0270
5.1.3.1
0.1750.21150.350.16660.19860.29030.37140.18930.50.17870.11110.38090.6470.6250.16050.09360.16750.218710.58330.2394
M0324
5.3.1.1
0.05550.22520.280.18660.24830.31570.34880.22260.35290.17050.250.44680.58330.550.15610.13530.1650.12820.583310.2098
M0223
6.4.1.1
0.25880.37770.39020.48250.5350.23450.20.33090.39130.43390.0810.40470.25710.43580.27910.39130.4720.62350.23940.20981

Reaction Similarities

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

Combined Similarities

This measure of similarity is based off the overall reaction bond change (10%), the sum of all the bond changes in all the steps involved in the reaction mechanism (65%) plus the complement of catalytic residues (25%) to give an estimate of the total similarity between two reactions.


M0102
1.1.2.3
M0108
1.3.1.34
M0109
1.3.3.1
M0304
1.4.1.13
M0111
1.4.7.1
M0114
1.5.8.2
M0319
1.6.99.1
M0148
2.2.1.2
M0008
2.4.2.19
M0243
2.6.99.2
M0050
4.1.1.23
M0252
4.1.1.48
M0236
4.1.1.85
M0052
4.1.2.13
M0222
4.1.2.13
M0054
4.2.1.10
M0230
4.2.1.24
M0267
4.2.1.52
M0270
5.1.3.1
M0324
5.3.1.1
M0223
6.4.1.1
M0102
1.1.2.3
10.30930.37340.21740.17790.50910.42010.13580.12950.15840.11600.11870.26160.14840.11670.20480.15490.36910.18870.12350.2681
M0108
1.3.1.34
0.309310.41050.37550.38770.33300.45510.21500.16560.40550.04230.24010.22550.21400.21870.37120.32650.32550.14160.23200.2513
M0109
1.3.3.1
0.37340.410510.26330.25540.37800.44030.24000.19910.25280.06110.30280.22140.32940.21930.23290.35560.33400.26520.28190.2965
M0304
1.4.1.13
0.21740.37550.263310.69430.26680.28240.37030.12770.42450.04940.25770.13400.24510.36430.53280.50830.35620.10820.14120.3245
M0111
1.4.7.1
0.17790.38770.25540.694310.22020.21710.44960.21870.48860.07160.37540.19480.27570.43340.52910.52650.39790.13210.20500.3627
M0114
1.5.8.2
0.50910.33300.37800.26680.220210.45390.12730.11090.16840.07110.21430.25410.19350.11580.20650.15860.28550.19250.26990.1797
M0319
1.6.99.1
0.42010.45510.44030.28240.21710.453910.13460.13970.20300.05410.19640.28050.28370.10410.16560.14750.22420.24600.28550.1442
M0148
2.2.1.2
0.13580.21500.24000.37030.44960.12730.134610.30510.51230.18410.39380.26190.36480.75860.42070.51690.25140.18730.26960.3575
M0008
2.4.2.19
0.12950.16560.19910.12770.21870.11090.13970.305110.18900.21630.37650.39370.42550.23030.18530.20050.19710.38920.33760.3878
M0243
2.6.99.2
0.15840.40550.25280.42450.48860.16840.20300.51230.189010.04090.38810.16770.29250.52730.49430.64620.33560.11870.19160.3096
M0050
4.1.1.23
0.11600.04230.06110.04940.07160.07110.05410.18410.21630.040910.18010.39630.16140.10170.07090.10800.07840.22940.21910.2824
M0252
4.1.1.48
0.11870.24010.30280.25770.37540.21430.19640.39380.37650.38810.180110.35290.43150.40550.34800.42180.33450.26360.44870.3284
M0236
4.1.1.85
0.26160.22550.22140.13400.19480.25410.28050.26190.39370.16770.39630.352910.40080.19980.25150.17610.19720.52940.53630.2796
M0052
4.1.2.13
0.14840.21400.32940.24510.27570.19350.28370.36480.42550.29250.16140.43150.400810.31750.17760.23570.21350.50780.42350.3834
M0222
4.1.2.13
0.11670.21870.21930.36430.43340.11580.10410.75860.23030.52730.10170.40550.19980.317510.42650.52450.28320.16040.25030.2818
M0054
4.2.1.10
0.20480.37120.23290.53280.52910.20650.16560.42070.18530.49430.07090.34800.25150.17760.426510.61480.38670.06690.27890.3243
M0230
4.2.1.24
0.15490.32650.35560.50830.52650.15860.14750.51690.20050.64620.10800.42180.17610.23570.52450.614810.47590.11350.20220.3974
M0267
4.2.1.52
0.36910.32550.33400.35620.39790.28550.22420.25140.19710.33560.07840.33450.19720.21350.28320.38670.475910.14580.13190.4631
M0270
5.1.3.1
0.18870.14160.26520.10820.13210.19250.24600.18730.38920.11870.22940.26360.52940.50780.16040.06690.11350.145810.40720.3055
M0324
5.3.1.1
0.12350.23200.28190.14120.20500.26990.28550.26960.33760.19160.21910.44870.53630.42350.25030.27890.20220.13190.407210.1944
M0223
6.4.1.1
0.26810.25130.29650.32450.36270.17970.14420.35750.38780.30960.28240.32840.27960.38340.28180.32430.39740.46310.30550.19441
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