Structure of PDB 8rpk Chain A Binding Site BS01

Receptor Information
>8rpk Chain A (length=626) Species: 2026724 (Chloroflexota bacterium) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LIEERLFPPPEDIVKNANITAYMKSKGFDDYEAFYRWSLANRFEFWNDMA
KELHWFEPWKSTFEWTDKPFFKWFTDGKFNIAYNCLDRYMGTPIEDKVAF
YWEGDDGSSRAYTYKEMYVLTNRVAKVLQNQGVKKGDRVAIYMPMIPEMA
ASVLACARLGAPHMVVFGGFAASSLRDRMNDCDAKVLITADGGYRGGKVI
ELKKIADEAVAETPTIEKVFVQRHTGFEVPMAEGRDVYLDVLLNDIPEDT
VVPCEPVDSEDMLYILYTSGSTGKPKGVVHVHGGYAVGCYATTKFVFDIK
PSDVFWCTADIGWVTGHSYTIYGPMMNAASIVLFEGIPTYPAADRFWSIV
EKYKVNIIYTAPTAIRSLMRFGEELPARHDLSSLRILGTVGEPINPEAWM
WYRKNIGHNELPIMDTWWQTETGMILISPTPILPLKPGSASRPLPTIEAD
VVNKDGKPVGPEHGGFLIIRHPWPAQMRTIFGDPDRYKTYWETIPDVYFA
GDAATMDKMGYFRIQGRVDDVIKVSGHRLGSMEIESSLVSHPAVAEAAAI
GKPDEVKGEHVKVFVILRNGVEPTESLAVELKRHVRTLVGPLATPDELEF
VTSLPKTRSGKIMRRVVRARELGEPV
Ligand information
Ligand IDMG
InChIInChI=1S/Mg/q+2
InChIKeyJLVVSXFLKOJNIY-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04
OpenEye OEToolkits 1.5.0		[Mg+2]
CACTVS 3.341[Mg++]
FormulaMg
NameMAGNESIUM ION
ChEMBL
DrugBankDB01378
ZINC
PDB chain8rpk Chain A Residue 701 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8rpk Acetyl-CoA synthetase activity is enzymatically regulated by lysine acetylation using acetyl-CoA or acetyl-phosphate as donor molecule.
Resolution2.615 Å
Binding residue
(original residue number in PDB)		H554 P555 V557
Binding residue
(residue number reindexed from 1)		H541 P542 V544
Annotation score1
Gene Ontology
Molecular Function
GO:0003987 acetate-CoA ligase activity
GO:0005524 ATP binding
GO:0016874 ligase activity
Biological Process
GO:0006085 acetyl-CoA biosynthetic process
GO:0019427 acetyl-CoA biosynthetic process from acetate
Cellular Component
GO:0005829 cytosol

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:8rpk, PDBe:8rpk, PDBj:8rpk
PDBsum8rpk
PubMed39019872
UniProtA0A535FEC2

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