PDBe-KB Ligand Pages (PDBeChem)

Examples: STI GLC NAG HEM CLC_000191 PRD_000468

TFA

trifluoroacetic acid

Description

Synonyms

trifluoroacetic acid

Formula

C2 H F3 O2

Standard InChI

InChI=1S/C2HF3O2/c3-2(4,5)1(6)7/h(H,6,7)

Standard InChI Key

DTQVDTLACAAQTR-UHFFFAOYSA-N

SMILES

C(=O)(C(F)(F)F)O

Source OpenEye

First observed in

1elc

Overall view, and highlighted
scaffolds and fragments
This image gallery displays several views of the ligand structure:
Basic Structural Representation: Shows the overall structure of the ligand.
Detailed Structural Representation: Highlights individual atoms within the ligand.
Murcko Scaffold: Presents the scaffold of the ligand highlighted in yellow.
Highlighted Fragments: Displays various ligand fragments, highlighted in yellow.

Displayed: 1 / 2

Physicochemical properties

Molecular properties

Molecular weight

Total mass of the molecule in Daltons

114.0 Da

Labute accessible surface area

Accessible surface area according to the Labute's definition

38.0 Å ²

Heavy atoms

Number of non-hydrogen atoms

Heteroatoms

Number of non-oxygen and non-carbon atoms

Carbon SP3 value

Fraction of C atoms that are SP3 hybridized

0.5

Wildman-Crippen molar refractivity

Wildman-Crippen molar refractivity is a common descriptor accounting for molecular size and polarizability

13.7

Wildman-Crippen Log P

Octanol/Water partition coefficient predicted using Wildman-Crippen method

0.6

Conformational properties

Rotatable bonds

Number of single bonds, not part of a ring bound to a nonterminal heavy atom

Ring properties

Aromatic rings

Number of aromatic rings

Rings

Number of rings

Aliphatic rings

Number of aliphatic rings

Heterocycles

Number or rings with at least two different elements

Saturated rings

Number of saturated rings

Aromatic heterocycles

Number of aromatic heterocyles

Saturated heterocycles

Number of saturated heterocyles

Aliphatic heterocycles

Number of aliphatic heterocycles

Spiro atoms

Atoms shared between rings that share exactly one atom

Bridgehead atoms

Number of atoms shared between rings that share at least two bonds

Surface properties

Topological surface area

37.3

Functional group properties

Hydrogen bond donors

Number of hydrogen bond donors

Hydrogen bond acceptors

Number of hydrogen bond acceptors

Amide bonds

Number of amide bonds

Stereochemical properties

Stereocenters

Number of atoms with four attachments different from each other

Bound structures

Found as a bound ligand in 40 distinct proteins and 67 PDB Structures. Group data by:

Proteins

Structures

1 to 10 of 41. Page 1 of 5

Protein name

Protein Overview

Total structures

Organism

EC number

Ligand function

Unmapped

Unannotated

Cathepsin L2

O60911

Homo sapiens (Human)

3.4.22.43

Unannotated

Casein kinase II subunit alpha

P68400-2

Homo sapiens (Human)

Unannotated

Cytochrome P450-SU1

A0A3E2YLT4

Micromonospora sp. MW-13

1.14.-.-

Unannotated

Replicase polyprotein 1ab

P0DTD1

Severe acute respiratory syndrome coronavirus 2 (2019-nCoV)

3.1.13.-, 2.7.7.50, 3.4.22.69, 4.6.1.-, 3.4.19.12, 3.6.4.12, 3.6.4.13, 3.4.22.-, 2.1.1.56, 2.1.1.57, 2.7.7.48

Unannotated

Endothiapepsin

P11838

Cryphonectria parasitica (Chestnut blight fungus)

3.4.23.22

Unannotated

Serine protease 1

P00760

Bos taurus (Bovine)

3.4.21.4

Unannotated

Nitric oxide synthase 1

P29476

Rattus norvegicus (Rat)

1.14.13.39

Unannotated

Prothrombin

P00734

Homo sapiens (Human)

3.4.21.5

Unannotated

Amyloid-beta precursor protein

P05067

Homo sapiens (Human)

Unannotated

Page Size:

1 to 10 of 41

Page 1 of 5

Protein name

Casein kinase II subunit alpha

PDB-KB Proteins

P68400-2

EC number

---

Ligand annotation

Unannotated

Total structures

Protein name

Prothrombin

PDB-KB Proteins

P00734

EC number

3.4.21.5

Ligand annotation

Unannotated

Total structures

Protein name

---

PDB-KB Proteins

EC number

---

Ligand annotation

Unannotated

Total structures

Protein name

Amyloid-beta precursor protein

PDB-KB Proteins

P05067

EC number

---

Ligand annotation

Unannotated

Total structures

Protein name

Cathepsin L2

PDB-KB Proteins

O60911

EC number

3.4.22.43

Ligand annotation

Unannotated

Total structures

Items per page:

1 – 5 of 41

Interaction statistics

Interaction statistics shows the summary of aggregated protein-ligand interaction data of TFA from 176 ligand instances in 40 distinct proteins and 67 PDB Structures. The protein-ligand interactions are computed using PDBe Arpeggio

Documentation

Ligand atoms

Sort by:

Amino acid properties

Interactions

Ligand interactions

Percentage of interactions by ligand atom compared to the total interactions of the ligand

Amino acid interactions

Percentage of interactions between ligand atom-amino acid pair compared to the total interactions of the amino acid

Icons:

Positively charged

Negatively charged

Polar

Hydrophobic

Aromatic

Aromatic (Trp)

Glycine

Cysteine

Proline

Atom-wise interactions of TFA molecule
Percentage of interactions by ligand atom compared to the total interactions of the ligand

For full interaction statistics, including the heatmap showing ligand atom interaction frequency with different amino acids, please view on a larger screen