PDBe-KB Ligand Pages (PDBeChem)

Examples: STI GLC NAG HEM CLC_000191 PRD_000468

ACO

Cofactor-like

ACETYL COENZYME *A

Description

Synonyms

ACETYL COENZYME *A

Formula

C23 H38 N7 O17 P3 S

IUPAC InChI

InChI=1S/C23H38N7O17P3S/c1-12(31)51-7-6-25-14(32)4-5-26-21(35)18(34)23(2,3)9-44-50(41,42)47-49(39,40)43-8-13-17(46-48(36...Show more

IUPAC InChIKey

ZSLZBFCDCINBPY-ZSJPKINUSA-N

SMILES

CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)CO[P@](=O)(O)O[P@@](=O)...Show more

Source OpenEye

First observed in

4csc

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 / 13

Atom labelled ACO

Physicochemical properties

Molecular properties

Molecular weight

Total mass of the molecule in Daltons

809.1 Da

Labute accessible surface area

Accessible surface area according to the Labute's definition

346.9 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

0.7

Wildman-Crippen molar refractivity

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

169.7

Wildman-Crippen Log P

Octanol/Water partition coefficient predicted using Wildman-Crippen method

-2.1

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

363.6

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 189 distinct proteins and 325 PDB Structures. Group data by:

Proteins

Structures

1 to 10 of 190. Page 1 of 19

Protein name

Protein Overview

Total structures

Organism

EC number

Ligand function

Unmapped

Unannotated

ATP-citrate synthase

P53396

Homo sapiens (Human)

2.3.3.8

Cofactor-like

N-acetyltransferase domain-containing protein

Q97ML2

Clostridium acetobutylicum (strain ATCC 824 / DSM 792 / JCM 1419 / IAM 19013 / LMG 5710 / NBRC 13948 / NRRL B-527 / VKM B-1787 / 2291 / W)

Unannotated

Heparan-alpha-glucosaminide N-acetyltransferase

Q68CP4

Homo sapiens (Human)

2.3.1.78

Cofactor-like

Aminoglycoside N(3)-acetyltransferase

A0A3P1UCA6

Bacillus anthracis

2.3.1.-, 2.3.1.81

Cofactor-like

Alpha-tubulin N-acetyltransferase 1

Q5SQI0

Homo sapiens (Human)

2.3.1.108

Cofactor-like

2-oxoglutarate dehydrogenase E1/E2 component

Q8NRC3

Corynebacterium glutamicum (strain ATCC 13032 / DSM 20300 / JCM 1318 / BCRC 11384 / CCUG 27702 / LMG 3730 / NBRC 12168 / NCIMB 10025 / NRRL B-2784 / 534)

2.3.1.61, 1.2.4.2

Cofactor-like

N-alpha-acetyltransferase 50

Q9GZZ1

Homo sapiens (Human)

2.3.1.-, 2.3.1.258

Cofactor-like

Histone acetyltransferase RTT109

Q07794

Saccharomyces cerevisiae (strain ATCC 204508 / S288c) (Baker's yeast)

2.3.1.48

Cofactor-like

Aspartate 1-decarboxylase

P0A790

Escherichia coli (strain K12)

4.1.1.11

Unannotated

Page Size:

1 to 10 of 190

Page 1 of 19

Protein name

Isocitrate lyase 2

PDB-KB Proteins

Q8VJU4

EC number

4.1.3.1

Ligand annotation

Unannotated

Total structures

Protein name

Pantothenate kinase 1

PDB-KB Proteins

Q8TE04

EC number

2.7.1.33

Ligand annotation

Unannotated

Total structures

Protein name

---

PDB-KB Proteins

EC number

---

Ligand annotation

Unannotated

Total structures

Protein name

UDP-4-amino-4,6-dideoxy-N-acetyl-beta-L-altrosamine N-acetyltransferase

PDB-KB Proteins

O25094

EC number

2.3.1.202

Ligand annotation

Unannotated

Total structures

Protein name

N-acetyltransferase domain-containing protein

PDB-KB Proteins

A0A418LDP6

EC number

2.3.1.-

Ligand annotation

Unannotated

Total structures

Items per page:

1 – 5 of 190

Interaction statistics

Interaction statistics shows the summary of aggregated protein-ligand interaction data of ACO from 709 ligand instances in 190 PDB structures and 325 PDB chains. 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 ACO 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