Structure of PDB 6k90 Chain A Binding Site BS01

Receptor Information
>6k90 Chain A (length=295) Species: 981087 (Leishmania donovani BPK282A1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DKHVLSIQSHVTHGYVGNKAATFPLQLHGFDVDAINTVSLSNHSGYPVIK
GHRMDLEEFTTIMEGLRANDFLSDYAYVLTGYINNRDIVRQVAATVAEIR
EARQKQGKKDAVFFCDPVMGDDGRLYCKEEVVEAYRELLTHADVATPNYF
EASILSTVEVKDLASAIEAANWFHTQGTPTVVIKSFADDPTHLRFLLSCR
DTGSTKRYTGVVPYHEGRYTGTGDVFAASLVAFAHSDPMDLAVGKAMGVL
QDLIKATIERGGSGKATLSSRELRVTSYPDRLQHPSSVALVTPLP
Ligand information
Ligand IDPXM
InChIInChI=1S/C8H12N2O2/c1-5-8(12)7(2-9)6(4-11)3-10-5/h3,11-12H,2,4,9H2,1H3
InChIKeyNHZMQXZHNVQTQA-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0Cc1c(c(c(cn1)CO)CN)O
ACDLabs 10.04Oc1c(c(cnc1C)CO)CN
CACTVS 3.341Cc1ncc(CO)c(CN)c1O
FormulaC8 H12 N2 O2
Name4-(AMINOMETHYL)-5-(HYDROXYMETHYL)-2-METHYLPYRIDIN-3-OL;
PYRIDOXAMINE
ChEMBLCHEMBL593019
DrugBankDB11673
ZINCZINC000034926229
PDB chain6k90 Chain A Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6k90 Structural attributes and substrate specificity of pyridoxal kinase from Leishmania donovani.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		S12 V19 H46 S47 Y85 Y129
Binding residue
(residue number reindexed from 1)		S9 V16 H43 S44 Y82 Y126
Annotation score5
Enzymatic activity
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:6k90, PDBe:6k90, PDBj:6k90
PDBsum6k90
PubMed32105687
UniProtA0A3S7X3C0

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