Structure of PDB 8erj Chain F Binding Site BS02

Receptor Information
>8erj Chain F (length=428) Species: 5127 (Fusarium fujikuroi) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VFQNFETLQLHAGYTPDPHTRSTAVPIYATSSYTFNDSAHGARLFGLKEL
GNIYSRLMNPTVDVFEKRIAALEGGIAAAATSSGQAAQFLTIATLAKAGD
NIVASSHLYGGTYNQLNVLLPRFGIKTKFVRSGKLEDYAAAIDDQTRAIY
VESMSNPDYVVPDFEGIAKIAHEHGIPLVVDNTLGAGGYYIRPIEHGADI
VVHSATKWIGGHGTTIGGVIVDSGRFNWNKHSDRFPEMVEPSPSYHGLKY
WEAFGPATFITRIRVEMLRDIGACLSPFSAQQLLLGIETLGLRAERHAQN
TEKLSKYFESSPNVSWVLWPGSESHPTYSQAKKYLTRGFGAMLSIGVKGD
ASAGSKVVDGLKLVSNLANVGDAKSLAIHPWSTTHEQLSEDERLASGVTE
DMIRISVGIEHVDDIIADFEQSFQKAYG
Ligand information
Ligand IDWQF
InChIInChI=1S/C12H17N2O7P/c1-3-10(12(16)17)14-5-9-8(6-21-22(18,19)20)4-13-7(2)11(9)15/h3-4,10,14-15H,1,5-6H2,2H3,(H,16,17)(H2,18,19,20)/t10-/m0/s1
InChIKeyHVUNMKYNYWDWQK-JTQLQIEISA-N
SMILES
SoftwareSMILES
CACTVS 3.385Cc1ncc(CO[P](O)(O)=O)c(CN[CH](C=C)C(O)=O)c1O
CACTVS 3.385Cc1ncc(CO[P](O)(O)=O)c(CN[C@@H](C=C)C(O)=O)c1O
OpenEye OEToolkits 2.0.7Cc1c(c(c(cn1)COP(=O)(O)O)CNC(C=C)C(=O)O)O
OpenEye OEToolkits 2.0.7Cc1c(c(c(cn1)COP(=O)(O)O)CN[C@@H](C=C)C(=O)O)O
ACDLabs 12.01Oc1c(CNC(C=C)C(=O)O)c(cnc1C)COP(=O)(O)O
FormulaC12 H17 N2 O7 P
Name(2S)-2-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)amino]but-3-enoic acid
ChEMBL
DrugBank
ZINC
PDB chain8erj Chain H Residue 501 [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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PDB8erj Crystal structure of Fub7 in complex with E-2-aminocrotonate
Resolution2.16 Å
Binding residue
(original residue number in PDB)		Y58 R60
Binding residue
(residue number reindexed from 1)		Y54 R56
Annotation score1
Enzymatic activity
Enzyme Commision number 2.5.1.-
Gene Ontology
Molecular Function
GO:0016740 transferase activity
GO:0016765 transferase activity, transferring alkyl or aryl (other than methyl) groups
GO:0030170 pyridoxal phosphate binding
Biological Process
GO:0006520 amino acid metabolic process
GO:0019346 transsulfuration

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:8erj, PDBe:8erj, PDBj:8erj
PDBsum8erj
PubMed38308582
UniProtS0DUX5|FUB7_GIBF5 Sulfhydrylase FUB7 (Gene Name=FUB7)

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