Structure of PDB 8erj Chain C Binding Site BS01

Receptor Information
>8erj Chain C (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 C Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB8erj Crystal structure of Fub7 in complex with E-2-aminocrotonate
Resolution2.16 Å
Binding residue
(original residue number in PDB)		G88 Q89 Q92 Y113 N160 D185 S208 T210 K211 A372 N373 R408
Binding residue
(residue number reindexed from 1)		G84 Q85 Q88 Y109 N156 D181 S204 T206 K207 A368 N369 R404
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)

[Back to BioLiP]