Structure of PDB 5ejd Chain J Binding Site BS01

Receptor Information

>5ejd Chain J (length=436) Species: 36650 (Penicillium aethiopicum)

EPFSLSPIKDPQALHKELCSKNVIPVTSTLEDLLPATQAQHVFIKRGTFH
SYNWTIKGRSLNMDRLRETCQSLVDRHSILRTSFVEHEGHPIQLVLANLD
VKVREVQCWPGEDPMEVCKALWDGKDWPTLNVLGGSLPVRFTLVSCPGNE
HVVLTIQISHSQWDGVSIPKLFSDFAAIYNQTPLPPTSDFAHYLYHRVSS
AREDVQQDPTFQFWRHYLDGAKMAVPFAQTLWTFKGIVPPTLPSGITMAT
LVKAATALFLSYHLGSRDVVFGHTVNGRNLPMDNIESLLGCTLNFVPLRV
TFPEDSTDWTVMDLLHHTQTQYTRALSHEHVELRDIFQHSTNWPAETPLS
LIVQHQNIDLSFSLPLRSLDVQYSKFARFDPLDEVWIFTEPHADRLEVQV
CANSRVLGQEQATELANNISAIITKFSTDPTARLLD

Ligand information

• Ligand ID: 5PD
• InChI: InChI=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
• InChIKey: YXOTVSUMWFLVRX-VIFPVBQESA-N
• SMILES:
  CACTVS 3.385: CC(C)(CO[PH](O)=O)[C@@H](O)C(=O)NCCC(=O)NCCS
  OpenEye OEToolkits 2.0.4: CC(C)(COP(=O)O)C(C(=O)NCCC(=O)NCCS)O
  OpenEye OEToolkits 2.0.4: CC(C)(COP(=O)O)[C@H](C(=O)NCCC(=O)NCCS)O
  CACTVS 3.385: CC(C)(CO[PH](O)=O)[CH](O)C(=O)NCCC(=O)NCCS
• Formula: C11 H23 N2 O6 P S
• Name: (R)-3-hydroxy-4-((3-((2-mercaptoethyl)amino)-3-oxopropyl)amino)-2,2-dimethyl-4-oxobutyl hydrogen phosphonate
• ZINC: ZINC000584905044
• PDB chain: 5ejd Chain I Residue 101

Receptor-Ligand Complex Structure

Structure summary

• PDB: 5ejd Structural basis of nonribosomal peptide macrocyclization in fungi
• Resolution: 2.49 Å
• Binding residue (original residue number in PDB): H179 G184 T283 A285 K289 V311 N312 L329 Y358 Q390 H391 Q392 N393 I394
• Binding residue (residue number reindexed from 1): H160 G165 T247 A249 K253 V275 N276 L293 Y322 Q354 H355 Q356 N357 I358
• Annotation score: 1

Gene Ontology

Molecular Function

• GO:0003824 catalytic activity

External links

• PDB: RCSB:5ejd, PDBe:5ejd, PDBj:5ejd
• PDBsum: 5ejd
• PubMed: 27748753
• UniProt: F1CWE4