Structure of PDB 5ejd Chain O Binding Site BS01

Receptor Information
>5ejd Chain O (length=74) Species: 36650 (Penicillium aethiopicum) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QLSTDAERELANIWATVLDIPIGTISASDNFFFRGGHSIDAMKASALGRA
AGMSFGVADIFDHPVLSELASVAV
Ligand information
Ligand ID5PD
InChIInChI=1S/C11H23N2O6PS/c1-11(2,7-19-20(17)18)9(15)10(16)13-4-3-8(14)12-5-6-21/h9,15,20-21H,3-7H2,1-2H3,(H,12,14)(H,13,16)(H,17,18)/t9-/m0/s1
InChIKeyYXOTVSUMWFLVRX-VIFPVBQESA-N
SMILES
SoftwareSMILES
CACTVS 3.385CC(C)(CO[PH](O)=O)[C@@H](O)C(=O)NCCC(=O)NCCS
OpenEye OEToolkits 2.0.4CC(C)(COP(=O)O)C(C(=O)NCCC(=O)NCCS)O
OpenEye OEToolkits 2.0.4CC(C)(COP(=O)O)[C@H](C(=O)NCCC(=O)NCCS)O
CACTVS 3.385CC(C)(CO[PH](O)=O)[CH](O)C(=O)NCCC(=O)NCCS
FormulaC11 H23 N2 O6 P S
Name(R)-3-hydroxy-4-((3-((2-mercaptoethyl)amino)-3-oxopropyl)amino)-2,2-dimethyl-4-oxobutyl hydrogen phosphonate
ChEMBL
DrugBank
ZINCZINC000584905044
PDB chain5ejd Chain O Residue 101 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB5ejd Structural basis of nonribosomal peptide macrocyclization in fungi
Resolution2.49 Å
Binding residue
(original residue number in PDB)		H39 S40
Binding residue
(residue number reindexed from 1)		H37 S38
Annotation score1
Enzymatic activity
Enzyme Commision number ?
External links