Structure of PDB 6q3x Chain A Binding Site BS01

Receptor Information
>6q3x Chain A (length=393) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HHAALRQPQVAELLAEARRAFREEFGAEPELAVSAPGRVNLIGEHTDYNQ
GLVLPMALELMTVLVGSPRKDGLVSLLTTSEGADEPQRLQFPLPTAQRSL
EPGTPRWANYVKGVIQYYPAAPLPGFSAVVVSSVPLGGGLSSSASLEVAT
YTFLQQLCPDSGTIAARAQVCQQAEHSFAGMPCGIMDQFISLMGQKGHAL
LIDCRSLETSLVPLSDPKLAVLITNSNVRHSLASSEYPVRRRQCEEVARA
LGAASLREVQLEELEAARDLVSKEGFRRARHVVGEIRRTAQAAAALRRGD
YRAFGRLMVESHRSLRDDYEVSCPELDQLVEAALAVPGVYGSRMTGGGFG
GCTVTLLEASAAPHAMRHIQEHYGGTATFYLSQAADGAKVLCL
Ligand information
Ligand IDGAL
InChIInChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3+,4+,5-,6-/m1/s1
InChIKeyWQZGKKKJIJFFOK-FPRJBGLDSA-N
SMILES
SoftwareSMILES
CACTVS 3.370OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O
OpenEye OEToolkits 1.7.2C(C1C(C(C(C(O1)O)O)O)O)O
CACTVS 3.370OC[CH]1O[CH](O)[CH](O)[CH](O)[CH]1O
ACDLabs 12.01OC1C(O)C(OC(O)C1O)CO
OpenEye OEToolkits 1.7.2C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O)O)O)O)O
FormulaC6 H12 O6
Namebeta-D-galactopyranose;
beta-D-galactose;
D-galactose;
galactose
ChEMBLCHEMBL300520
DrugBank
ZINCZINC000002597049
PDB chain6q3x Chain A Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6q3x Fragment Screening Reveals Starting Points for Rational Design of Galactokinase 1 Inhibitors to Treat Classic Galactosemia.
Resolution2.1 Å
Binding residue
(original residue number in PDB)		E43 H44 D46 G183 M185 D186 Y236 G346
Binding residue
(residue number reindexed from 1)		E44 H45 D47 G184 M186 D187 Y237 G347
Annotation score5
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

View graph for
Molecular Function
View graph for
Biological Process
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Cellular Component
External links
PDB RCSB:6q3x, PDBe:6q3x, PDBj:6q3x
PDBsum6q3x
PubMed33724769
UniProtP51570|GALK1_HUMAN Galactokinase (Gene Name=GALK1)

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