Structure of PDB 8bq5 Chain U Binding Site BS01

Receptor Information
>8bq5 Chain U (length=87) Species: 3702 (Arabidopsis thaliana) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VRGSFLDKSEVTDRVLSVVKNFQKVDPSKVTPKANFQNDLGLDSLDSVEV
VMALEEEFGFEIPDNEADKIQSIDLAVDFIASHPQAK
Ligand information
Ligand ID8Q1
InChIInChI=1S/C23H45N2O8PS/c1-4-5-6-7-8-9-10-11-12-13-20(27)35-17-16-24-19(26)14-15-25-22(29)21(28)23(2,3)18-33-34(30,31)32/h21,28H,4-18H2,1-3H3,(H,24,26)(H,25,29)(H2,30,31,32)/t21-/m0/s1
InChIKeyMVHUOSAYFQKAMT-NRFANRHFSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P](O)(O)=O
OpenEye OEToolkits 2.0.6CCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)O)O
CACTVS 3.385CCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P](O)(O)=O
ACDLabs 12.01O=C(CCCCCCCCCCC)SCCNC(CCNC(C(C(COP(=O)(O)O)(C)C)O)=O)=O
OpenEye OEToolkits 2.0.6CCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)O)O
FormulaC23 H45 N2 O8 P S
NameS-[2-({N-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alanyl}amino)ethyl] dodecanethioate;
S-dodecanoyl-4'-phosphopantetheine
ChEMBL
DrugBank
ZINCZINC000535385355
PDB chain8bq5 Chain W Residue 200 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8bq5 Cryo-EM structure of the respiratory I + III 2 supercomplex from Arabidopsis thaliana at 2 angstrom resolution.
Resolution2.73 Å
Binding residue
(original residue number in PDB)		D82 S83
Binding residue
(residue number reindexed from 1)		D43 S44
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0000036 acyl carrier activity
GO:0005515 protein binding
GO:0008137 NADH dehydrogenase (ubiquinone) activity
GO:0046872 metal ion binding
GO:0050897 cobalt ion binding
Biological Process
GO:0006120 mitochondrial electron transport, NADH to ubiquinone
GO:0006633 fatty acid biosynthetic process
GO:1902600 proton transmembrane transport
Cellular Component
GO:0005634 nucleus
GO:0005739 mitochondrion
GO:0005759 mitochondrial matrix
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:8bq5, PDBe:8bq5, PDBj:8bq5
PDBsum8bq5
PubMed36585502
UniProtO80800|ACPM2_ARATH Acyl carrier protein 2, mitochondrial (Gene Name=MTACP2)

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