Structure of PDB 6zfh Chain A Binding Site BS02

Receptor Information
>6zfh Chain A (length=386) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ALRQPQVAELLAEARRAFREEFGAEPELAVSAPGRVNLIGEHTDYNQGLV
LPMALELMTVLVGSPRKDGLVSLLTTSEGADEPQRLQFPLPTAQRSLEPG
TPRWANYVKGVIQYYPAAPLPGFSAVVVSSVPLGGGLSSSASLEVATYTF
LQQLCPDSGTIAARAQVCQQAEHSFAGMPCGIMDQFISLMGQKGHALLID
CRSLETSLVPLSDPKLAVLITNSNVRSSEYPVRRRQCEEVARALGAASLR
EVQLEELEAARDLVSKEGFRRARHVVGEIRRTAQAAAALRRGDYRAFGRL
MVESHRSLRDDYEVSCPELDQLVEAALAVPGVYGSRMTGGGFGGCTVTLL
EASAAPHAMRHIQEHYGGTATFYLSQAADGAKVLCL
Ligand information
Ligand IDQV2
InChIInChI=1S/C19H20N4O2/c24-14-8-5-7-13-16(14)19(10-3-4-11-19)23-17(20-13)22-18-21-12-6-1-2-9-15(12)25-18/h1-2,6,9H,3-5,7-8,10-11H2,(H2,20,21,22,23)
InChIKeyFDNVTCDQGOVLPM-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385O=C1CCCC2=C1C3(CCCC3)N=C(N2)Nc4oc5ccccc5n4
OpenEye OEToolkits 2.0.7c1ccc2c(c1)nc(o2)NC3=NC4(CCCC4)C5=C(N3)CCCC5=O
FormulaC19 H20 N4 O2
Name2-(1,3-benzoxazol-2-ylamino)spiro[1,6,7,8-tetrahydroquinazoline-4,1'-cyclopentane]-5-one
ChEMBLCHEMBL1347128
DrugBank
ZINCZINC000006498864
PDB chain6zfh Chain A Residue 402 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6zfh Fragment Screening Reveals Starting Points for Rational Design of Galactokinase 1 Inhibitors to Treat Classic Galactosemia.
Resolution2.439 Å
Binding residue
(original residue number in PDB)		W106 Y109 L135 S141 S142 L145
Binding residue
(residue number reindexed from 1)		W104 Y107 L133 S139 S140 L143
Annotation score1
Binding affinityBindingDB: IC50=4212.9nM
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
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:6zfh, PDBe:6zfh, PDBj:6zfh
PDBsum6zfh
PubMed33724769
UniProtP51570|GALK1_HUMAN Galactokinase (Gene Name=GALK1)

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