Structure of PDB 6zgy Chain A Binding Site BS03

Receptor Information
>6zgy Chain A (length=391) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AALRQPQVAELLAEARRAFREEFGAEPELAVSAPGRVNLIGEHTDYNQGL
VLPMALELMTVLVGSPRKDGLVSLLTTSEGADEPQRLQFPLPTAQRSLEP
GTPRWANYVKGVIQYYPAAPLPGFSAVVVSSVPLGGGLSSSASLEVATYT
FLQQLCPDSGTIAARAQVCQQAEHSFAGMPCGIMDQFISLMGQKGHALLI
DCRSLETSLVPLSDPKLAVLITNSNVRHSLASSEYPVRRRQCEEVARALG
AASLREVQLEELEAARDLVSKEGFRRARHVVGEIRRTAQAAAALRRGDYR
AFGRLMVESHRSLRDDYEVSCPELDQLVEAALAVPGVYGSRMTGGGFGGC
TVTLLEASAAPHAMRHIQEHYGGTATFYLSQAADGAKVLCL
Ligand information
Ligand IDQL5
InChIInChI=1S/C14H13NO2/c1-10-3-4-11(2)13(9-10)17-14(16)12-5-7-15-8-6-12/h3-9H,1-2H3
InChIKeyMMVMRVVLUMIUAF-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Cc1ccc(C)c(OC(=O)c2ccncc2)c1
OpenEye OEToolkits 2.0.7Cc1ccc(c(c1)OC(=O)c2ccncc2)C
FormulaC14 H13 N O2
Name(2,5-dimethylphenyl) pyridine-4-carboxylate
ChEMBLCHEMBL1456302
DrugBank
ZINCZINC000000338718
PDB chain6zgy Chain A Residue 403 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6zgy Fragment Screening Reveals Starting Points for Rational Design of Galactokinase 1 Inhibitors to Treat Classic Galactosemia.
Resolution2.3 Å
Binding residue
(original residue number in PDB)		L213 D215 L218 L295 F303 L355
Binding residue
(residue number reindexed from 1)		L212 D214 L217 L294 F302 L354
Annotation score1
Enzymatic activity
Enzyme Commision number 2.7.1.6: galactokinase.
Gene Ontology
Molecular Function
GO:0004335 galactokinase activity
GO:0005515 protein binding
GO:0005524 ATP binding
GO:0005534 galactose binding
GO:0016301 kinase activity
GO:0016773 phosphotransferase activity, alcohol group as acceptor
Biological Process
GO:0006012 galactose metabolic process
GO:0016310 phosphorylation
GO:0019402 galactitol metabolic process
GO:0033499 galactose catabolic process via UDP-galactose
GO:0046835 carbohydrate phosphorylation
GO:0061623 glycolytic process from galactose
Cellular Component
GO:0005737 cytoplasm
GO:0005829 cytosol
GO:0016020 membrane
GO:0070062 extracellular exosome

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:6zgy, PDBe:6zgy, PDBj:6zgy
PDBsum6zgy
PubMed33724769
UniProtP51570|GALK1_HUMAN Galactokinase (Gene Name=GALK1)

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