Structure of PDB 4e0u Chain A Binding Site BS02

Receptor Information
>4e0u Chain A (length=408) Species: 746128 (Aspergillus fumigatus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PIPKDIAYHTLTKALLFPDIDQYQHWHHVAPMLAKMLVDGKYSIHQQYEY
LCLFAQLVAPVLGPYPSPGRDVYRCTLGGNMTVELSQNFQRSGSTTRIAF
EPVRYQASVGHDRFNRTSVNAFFSQLQLLVKSVNIELHHLLSEHLTLTAK
DERNLNEEQLTKYLTNFQVKTQYVVALDLRKTGIVAKEYFFPGIKCAATG
QTGSNACFGAIRAVDKDGHLDSLCQLIEAHFQQSKIDDAFLCCDLVDPAH
TRFKVYIADPLVTLARAEEHWTLGGRLTDEDAAVGLEIIRGLWSELGIIQ
GPLEPSAMMEKGLLPIMLNYEMKAGQRLPKPKLYMPLTGIPETKIARIMT
AFFQRHDMPEQAEVFMENLQAYYEGKNLEEATRYQAWLSFAYTKEKGPYL
SIYYFWPE
Ligand information
Ligand IDPIS
InChIInChI=1S/H4O6P2S/c1-7(2,3)6-8(4,5)9/h(H2,1,2,3)(H2,4,5,9)/p-1
InChIKeyHWTUHTNZLQJJEV-UHFFFAOYSA-M
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0OP(=O)(O)O[P@](=O)(O)[S-]
OpenEye OEToolkits 1.5.0OP(=O)(O)OP(=O)(O)[S-]
CACTVS 3.341O[P](O)(=O)O[P@](O)([S-])=O
CACTVS 3.341O[P](O)(=O)O[P](O)([S-])=O
ACDLabs 10.04[S-]P(=O)(O)OP(=O)(O)O
FormulaH3 O6 P2 S
NameTRIHYDROGEN THIODIPHOSPHATE;
THIOPYROPHOSPHATE
ChEMBL
DrugBankDB02423
ZINC
PDB chain4e0u Chain A Residue 502 [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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PDB4e0u Structure and catalytic mechanism of a cyclic dipeptide prenyltransferase with broad substrate promiscuity.
Resolution2.6 Å
Binding residue
(original residue number in PDB)		R129 K219 Y221 R284 K286 Y288 K364 Y366 Y431 Y435
Binding residue
(residue number reindexed from 1)		R97 K187 Y189 R252 K254 Y256 K332 Y334 Y399 Y403
Annotation score2
Enzymatic activity
Enzyme Commision number 2.5.1.-
3.4.11.17: tryptophanyl aminopeptidase.
Gene Ontology
Molecular Function
GO:0004177 aminopeptidase activity
GO:0004659 prenyltransferase activity
GO:0016765 transferase activity, transferring alkyl or aryl (other than methyl) groups
Biological Process
GO:0006508 proteolysis
GO:0009820 alkaloid metabolic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:4e0u, PDBe:4e0u, PDBj:4e0u
PDBsum4e0u
PubMed22683356
UniProtD1D8L6|CDNTP_ASPFM Cyclic dipeptide prenyltransferase (Gene Name=cdpNPT)

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