There are 26 entries in MACiE with a corresponding SFLD entry.

There are 167 entries in MACiE with a corresponding EzCatDB entry.

Amino Acid Residues

Show Propensity Analysis for Arginine Aspartate Cysteine Glutamate Histidine Lysine Serine Theronine Tryptophan Tyrosine Asparagine Glutamine

Frequencies of amino acid residues where the residues are acting as a reactant a spectator either a reactant or spectator by overall reaction reaction steps

Frequencies of main chain vs side chain acting amino acid residues where the residues are acting as a reactant a spectator either a reactant or spectator by overall reaction reaction steps

Frequencies of reactant versus spectator amino acid residues by overall reaction reaction steps

Show Flexibility Analysis for Arginine Asparagine Aspartate Cysteine Glutamine Glutamate Histidine Lysine Serine Theronine Tryptophan Tyrosine Asp & Glu

Show Relative Solvent Accessibility Analysis for Arginine Asparagine Aspartate Cysteine Glutamine Glutamate Histidine Lysine Serine Theronine Tryptophan Tyrosine Asp & Glu

Amino Acid Residue Functions

Show Functional Profiles of top 10 residues by EC:

Show Functional Profiles of Arginine Aspartate Cysteine Glutamate Histidine Lysine Serine Theronine Tryptophan Tyrosine Asparagine Glutamine Alanine Leucine Methionine Phenylalanine

Frequencies of amino acid residue functions where the residues are acting through either the side chain or main chain Side Chain (R group) Main Chain Amide Main Chain Alpha Carbon Main Chain Carbonyl C Terminus of Protein N Terminus of Protein Post translationally modified residue as a reactant a spectator either a reactant or spectator by overall reaction reaction steps

Frequencies of reactant vs spectator amino acid residue functions where the residues are acting through either the side chain or main chain Side Chain (R group) Main Chain Amide Main Chain Alpha Carbon Main Chain Carbonyl C Terminus of Protein N Terminus of Protein Post translationally modified residue by overall reaction reaction steps

Frequencies of Amino Acids acting as a reactant a spectator either a reactant or spectator acting with the function of ActivatorAttractive Charge Charge InteractionCovalently AttachedDestabilise ground stateElectrofugeTwo Electron AcceptorTwo Electron DonorElectron RelayElectrophileElectrostatic DestabiliserElectrostatic StabiliserHydrogen Bond AcceptorHydrogen Bond DonorHydride AcceptorHydrogen AcceptorHydrogen DonorHydrogen RelayIncrease AcidityIncrease BasicityIncrease ElectrophilicityIncrease NucleophilicityLeaving GroupMetal LigandNot ActiveNucleofugeNucleophilePolar InteractionPolar Non-polar interactionPromotes Heterolytic ReactionsProton AcceptorProton DonorProton RelayRadical CombinantRadical StabiliserRepulsive Charge Charge InteractionOne Electron AcceptorOne Electron DonorSteric RoleUnknown Functionvan der Waals interaction

Mechanisms and Mechanism Components

The distribution of mechanisms in MACiE by EC: All Enzymes Oxidoreductases (EC 1) Transferases (EC 2) Hydrolases (EC 3) Lyases (EC 4) Isomerases (EC 5) Ligases (EC 6)

The distribution of mechanism components in MACiE by EC: All Enzymes Oxidoreductases (EC 1) Transferases (EC 2) Hydrolases (EC 3) Lyases (EC 4) Isomerases (EC 5) Ligases (EC 6)

Summary of mechanism types and residue composition in MACiE by EC: All Enzymes Oxidoreductases (EC 1) Transferases (EC 2) Hydrolases (EC 3) Lyases (EC 4) Isomerases (EC 5) Ligases (EC 6)

Co-occurance of Amino Acid Residues with Mechanism

Show Mechanism Class Profiles of top 10 residues by EC:

Mechanism Class groups together the different mechanisms in MACiE into homolytic, nucleophilic and electrophilic reactions.

Show Mechanism Type Profiles of top 10 residues by EC:

Mechanism Type groups together the different mechanisms in MACiE into addition, elimination, substitution, isomerisation, redox and H species shuttling reactions.

Frequencies of Amino Acids acting through either the side chain or main chain Side Chain (R group) Main Chain Amide Main Chain Alpha Carbon Main Chain Carbonyl C Terminus of Protein N Terminus of Protein Post translationally modified residue as a a reactant a spectator either a reactant or spectator in conjunction with Acidic Bimolecular Nucleophilic SubstitutionBimolecular Electrophilic AdditionAromatic Bimolecular Electrophilic AdditionIntramolecular Electrophilic AdditionBimolecular Homolytic AdditionIntramolecular Homolytic AdditionBimolecular Nucleophilic AdditionAromatic Bimolecular Nucleophilic AdditionIntramolecular Nucleophilic AdditionAldol AdditionAmadori RearrangementAssisted Keto-Enol TautomerisationAssisted Other TautomerisationBond CleavageBond FormationBond Order ChangeClaisen CondensationClaisen RearrangementColligationCoordinationUnimolecular Elimination by the Conjugate BaseAromatic Unimolecular Elimination by the conjugate baseBimolecular EliminationAromatic Bimolecular EliminationUnimolecular Homolytic EliminationBimolecular Homolytic EliminationIntramolecular EliminationAromatic Intramolecular EliminationElectron TransferElimination ReactionEnzyme RegeneratedHeterolysisHomolysisHydride TransferHydrogen TransferInferred StepIntermediate FormationIntermediate TerminatedIsomerisationKeto-Enol TautomerisationMetal CoordinationMetal De-coordinationOther TautomerisationOverall Product FormedOverall Reactant UsedPericyclic ReactionPhotochemical ActivationProton TransferRadical FormationRadical PropagationRadical TerminationIntramolecular RearrangementRedoxIntramolecular Electrophilic SubstitutionAromatic Intramolecular Electrophilic SubstitutionBimolecular Homolytic SubstitutionSigmatropic RearrangementBimolecular Nucleophilic SubstitutionAromatic Bimolecular Nucleophilic SubstitutionIntramolecular Nucleophilic SubstitutionSubstitution Reaction

Frequencies of Amino Acids acting through either the side chain or main chain Side Chain (R group) Main Chain Amide Main Chain Alpha Carbon Main Chain Carbonyl C Terminus of Protein N Terminus of Protein Main Chain as a a reactant a spectator either a reactant or spectator in conjunction with a Bimolecular Nucleophilic AdditionBond CleavageBond FormationBond Order ChangeBond PolarisationCharge DelocalisationCofactor Not RegeneratedCofactor RegeneratedCofactor UsedCyclisationDeaminationDecarboxylationDecyclisationDehydrationDephosphorylationBimolecular EliminationElectron RelayElectron TransferEnzyme Not RegeneratedEnzyme RegeneratedEnzyme-Substrate Bond CleavageEnzyme-Substrate Bond FormationHydride RelayHydrogen RelayHydrolysisInferred StepIntermediate CollapseIntermediate FormationIntermediate TerminatedMetal CoordinationMetal De-coordinationMichael AdditionReaction Occurs Outside the EnzymeOverall Product FormedOverall Reactant UsedProton RelayProton TransferSchiff Base Formed component

Bonds

By Amino Acid Residues

Frequency of occurance of all amino acids, acting as either a reactant or spectator a reactant a spectator in conjunction with a AsCCoCuFeHHgMnMoNNiOPRSVZn - CClHNOPSSe bond changed from order 0 1 2 3 to order 0 1 2 3 .

Datasets in MACiE

• Complete, comprising 335 entries and a total of 321 EC numbers. View dataset overview.
• EC Sub-SubClass, comprising 183 entries and representing a single entry for each EC sub-subclass annotated in MACiE. Chosen to be as mechanistically diverse as possible, whilst still containing a representative for each EC sub-subclass. View dataset overview.
• EC Nodes, comprising 321 entries and representing a single entry for each EC node annotated in MACiE. Chosen to be as mechanistically diverse as possible, whilst still containing a representative for each EC node. View dataset overview.
• Representative of EC, comprising 234 entries and containing the same percentage of entries for each class of enzyme that is present in the EC classification. View dataset overview.
• Structural Homology:
  1. CATH Domain only, comprising 223 entries. View dataset overview.
  2. CATH Domain and EC Sub-Subclass, comprising 307 entries. View dataset overview.
• Mechanistic Diverse, where mechanistic similarity is currently sat at 85% similar:
  1. Direction Dependent, comprising 278 entries. View dataset overview.
  2. Direcrion Independent, comprising 204 entries. View dataset overview.
• Specific Datasets:
  • Corotonase Superfamily, comprising 10 entries. View dataset overview.
  • Terpenoid synthases, comprising 8 entries. View dataset overview.
  • Thiamine diphosphate dependent, comprising 11 entries. View dataset overview.