Structure of PDB 4ryn Chain A Binding Site BS03

Receptor Information
>4ryn Chain A (length=154) Species: 226900 (Bacillus cereus ATCC 14579) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VMFMKKSSIIVFFLTYGLFYVSSVLFPIDRTWYDALEKPSWTPPGMTIGM
IWAVLFGLIALSVAIIYNNYGFKPKTFWFLFLLNYIFNQAFSYFQFSQKN
LFLATVDCLLVAITTLLLIMFSSNLSKVSAWLLIPYFLWSAFATYLSWTI
YSIN
Ligand information
Ligand IDMPG
InChIInChI=1S/C21H40O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-25-21(24)20(23)19-22/h9-10,20,22-23H,2-8,11-19H2,1H3/b10-9-/t20-/m1/s1
InChIKeyJPJYKWFFJCWMPK-GDCKJWNLSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CCCCCCCC\C=C/CCCCCCCCOC(=O)[C@H](O)CO
OpenEye OEToolkits 1.7.6CCCCCCCC/C=C\CCCCCCCCOC(=O)[C@@H](CO)O
CACTVS 3.385CCCCCCCCC=CCCCCCCCCOC(=O)[CH](O)CO
OpenEye OEToolkits 1.7.6CCCCCCCCC=CCCCCCCCCOC(=O)C(CO)O
FormulaC21 H40 O4
Name[(Z)-octadec-9-enyl] (2R)-2,3-bis(oxidanyl)propanoate
ChEMBL
DrugBankDB03831
ZINCZINC000064436846
PDB chain4ryn Chain A Residue 207 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4ryn Protein structure. Structure and activity of tryptophan-rich TSPO proteins.
Resolution2.01 Å
Binding residue
(original residue number in PDB)		K74 F78
Binding residue
(residue number reindexed from 1)		K75 F79
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0042802 identical protein binding
GO:0046906 tetrapyrrole binding
Biological Process
GO:0033013 tetrapyrrole metabolic process
Cellular Component
GO:0005886 plasma membrane
GO:0016020 membrane

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:4ryn, PDBe:4ryn, PDBj:4ryn
PDBsum4ryn
PubMed25635100
UniProtQ81BL7|TSPO_BACCR Tryptophan-rich protein TspO (Gene Name=tspO)

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