Structure of PDB 6zh0 Chain A Binding Site BS03

Receptor Information
>6zh0 Chain A (length=390) 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
TVTLLEASAAPHAMRHIQHYGGTATFYLSQAADGAKVLCL
Ligand information
Ligand IDWNP
InChIInChI=1S/C8H5ClF3NO/c9-5-2-1-3-6(4-5)13-7(14)8(10,11)12/h1-4H,(H,13,14)
InChIKeyVRKVCIVKSRGSLU-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc(cc(c1)Cl)NC(=O)C(F)(F)F
ACDLabs 12.01c1cc(NC(C(F)(F)F)=O)cc(c1)Cl
CACTVS 3.385FC(F)(F)C(=O)Nc1cccc(Cl)c1
FormulaC8 H5 Cl F3 N O
NameN-(3-chlorophenyl)-2,2,2-trifluoroacetamide
ChEMBL
DrugBank
ZINCZINC000000368461
PDB chain6zh0 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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PDB6zh0 Fragment Screening Reveals Starting Points for Rational Design of Galactokinase 1 Inhibitors to Treat Classic Galactosemia.
Resolution2.5 Å
Binding residue
(original residue number in PDB)		L213 L295 G298 D299 Y300 F303 L355
Binding residue
(residue number reindexed from 1)		L212 L294 G297 D298 Y299 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:6zh0, PDBe:6zh0, PDBj:6zh0
PDBsum6zh0
PubMed33724769
UniProtP51570|GALK1_HUMAN Galactokinase (Gene Name=GALK1)

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