Structure of PDB 4s1i Chain A Binding Site BS01

Receptor Information
>4s1i Chain A (length=280) Species: 5759 (Entamoeba histolytica) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MTNKVLTISSYVCSGFVGNRCGMIILDSFQIQSIFVLTTHLANHTGYPVV
GGSGVLLNDFISIMDSLEVNHLDKDIEFLVTGYFPSSDLVYETINRVKRI
KDNKKVYFLCDPILGDNGKMYTKSEVQDSMKELIKYADIITPNATELSFL
TGLEVNSVSEAIKACHILHEQGIPVILVTSIKEGNDIILLCSFKDTLNNK
NFTIKIPRIEGDFTGVGDTLTYILLSWIIKGIPLEHAVNRAISTLQTILR
NTVGTAEINIINCIPYLKGTEESFTITYIL
Ligand information
Ligand IDPLP
InChIInChI=1S/C8H10NO6P/c1-5-8(11)7(3-10)6(2-9-5)4-15-16(12,13)14/h2-3,11H,4H2,1H3,(H2,12,13,14)
InChIKeyNGVDGCNFYWLIFO-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341Cc1ncc(CO[P](O)(O)=O)c(C=O)c1O
OpenEye OEToolkits 1.5.0Cc1c(c(c(cn1)COP(=O)(O)O)C=O)O
ACDLabs 10.04O=P(O)(O)OCc1cnc(c(O)c1C=O)C
FormulaC8 H10 N O6 P
NamePYRIDOXAL-5'-PHOSPHATE;
VITAMIN B6 Phosphate
ChEMBLCHEMBL82202
DrugBankDB00114
ZINCZINC000001532514
PDB chain4s1i Chain A Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4s1i Characterization and functional insights into the Entamoeba histolytica pyridoxal kinase, an enzyme essential for its survival.
Resolution1.6 Å
Binding residue
(original residue number in PDB)		S10 V17 H44 T45 Y83 D218
Binding residue
(residue number reindexed from 1)		S10 V17 H44 T45 Y83 D218
Annotation score3
Enzymatic activity
Catalytic site (original residue number in PDB) G215 V216 G217 D218
Catalytic site (residue number reindexed from 1) G215 V216 G217 D218
Enzyme Commision number 2.7.1.35: pyridoxal kinase.
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0008478 pyridoxal kinase activity
GO:0016301 kinase activity
GO:0046872 metal ion binding
Biological Process
GO:0009443 pyridoxal 5'-phosphate salvage
GO:0016310 phosphorylation
GO:0042816 vitamin B6 metabolic process
Cellular Component
GO:0005829 cytosol

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:4s1i, PDBe:4s1i, PDBj:4s1i
PDBsum4s1i
PubMed33045383
UniProtC4LVZ4

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