PDBe-KB Ligand Pages (PDBeChem)

Examples: STIGLCNAGHEMCLC_000191PRD_000468

STE

STEARIC ACID

Description

Synonyms

C18:0, Stearic acid, Octadecoic acid, Octadecanoic acid, n-o...Show more

Formula

C18 H36 O2

Standard InChI

InChI=1S/C18H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2-17H2,1H3,(H,19,20)

Standard InChI Key

QIQXTHQIDYTFRH-UHFFFAOYSA-N

SMILES

CCCCCCCCCCCCCCCCCC(=O)O

Source OpenEye

Is part of

CLC_000777 CLC_000990.

First observed in

1hmt

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

284.3 Da

Labute accessible surface area

Accessible surface area according to the Labute's definition

176.6 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

0.9

Wildman-Crippen molar refractivity

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

87.2

Wildman-Crippen Log P

Octanol/Water partition coefficient predicted using Wildman-Crippen method

6.3

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 51 distinct proteins and 70 PDB Structures. Group data by:

Proteins

Structures

1 to 10 of 52. Page 1 of 6

Protein name

Protein Overview

Total structures

Organism

EC number

Ligand function

Fatty acid photodecarboxylase, chloroplastic

A0A248QE08

Chlorella variabilis (Green alga)

4.1.1.106

Unannotated

Photosystem II reaction center protein J

P59087

Thermosynechococcus vestitus (strain NIES-2133 / IAM M-273 / BP-1)

Unannotated

Photosystem II reaction center protein T

Q8DIQ0

Thermosynechococcus vestitus (strain NIES-2133 / IAM M-273 / BP-1)

Unannotated

Pre-baseplate central spike protein Gp5

P16009

Enterobacteria phage T4

3.2.1.17

Unannotated

Photosystem II CP43 reaction center protein

Q8DIF8

Thermosynechococcus vestitus (strain NIES-2133 / IAM M-273 / BP-1)

Unannotated

Photosystem II reaction center protein M

Q8DHA7

Thermosynechococcus vestitus (strain NIES-2133 / IAM M-273 / BP-1)

Unannotated

Photosystem II CP47 reaction center protein

Q8DIQ1

Thermosynechococcus vestitus (strain NIES-2133 / IAM M-273 / BP-1)

Unannotated

Photosystem II protein D1 1

P0A444

Thermosynechococcus vestitus (strain NIES-2133 / IAM M-273 / BP-1)

1.10.3.9

Unannotated

Photosystem II reaction center protein X

Q9F1R6

Thermosynechococcus vestitus (strain NIES-2133 / IAM M-273 / BP-1)

Unannotated

Photosystem II D2 protein

Q8CM25

Thermosynechococcus vestitus (strain NIES-2133 / IAM M-273 / BP-1)

1.10.3.9

Unannotated

Page Size:

1 to 10 of 52

Page 1 of 6

Protein name

Genome polyprotein

PDB-KB Proteins

Q9QF31

EC number

2.7.7.48, 3.4.22.29, 3.6.1.15, 3.4.22.28

Ligand annotation

Unannotated

Total structures

Protein name

Genome polyprotein

PDB-KB Proteins

Q2LKZ0

EC number

2.7.7.48, 3.4.22.28, 3.6.1.15, 3.4.22.29

Ligand annotation

Unannotated

Total structures

Protein name

Genome polyprotein

PDB-KB Proteins

Q6JKS2

EC number

2.7.7.48, 3.4.22.29, 3.6.1.15, 3.4.22.28

Ligand annotation

Unannotated

Total structures

Protein name

Photosystem II reaction center protein J

PDB-KB Proteins

P59087

EC number

---

Ligand annotation

Unannotated

Total structures

Protein name

Cartilage oligomeric matrix protein

PDB-KB Proteins

Q9R0G6

EC number

---

Ligand annotation

Unannotated

Total structures

Items per page:

1 – 5 of 52

Interaction statistics

Interaction statistics shows the summary of aggregated protein-ligand interaction data of STE from 0 ligand instances in 0 distinct proteins and 0 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 STE 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