Structure of PDB 6zfh Chain G Binding Site BS02

Receptor Information
>6zfh Chain G (length=383) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QPQVAELLAEARRAFREEFGAEPELAVSAPGRVNLIGEHTDYNQGLVLPM
ALELMTVLVGSPRKDGLVSLLTTSEGADEPQRLQFPLPTAQRSLEPGTPR
WANYVKGVIQYYPAAPLPGFSAVVVSSVPLGGGLSSSASLEVATYTFLQQ
LCPDSGTIAARAQVCQQAEHSFAGMPCGIMDQFISLMGQKGHALLIDCRS
LETSLVPLSDPKLAVLITNSNVRSSEYPVRRRQCEEVARALGAASLREVQ
LEELEAARDLVSKEGFRRARHVVGEIRRTAQAAAALRRGDYRAFGRLMVE
SHRSLRDDYEVSCPELDQLVEAALAVPGVYGSRMTGGGFGGCTVTLLEAS
AAPHAMRHIQEHYGGTATFYLSQAADGAKVLCL
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 G 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)		S79 W106 Y109 S131 L135 S141 S142 L145
Binding residue
(residue number reindexed from 1)		S74 W101 Y104 S126 L130 S136 S137 L140
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

View graph for
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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