Structure of PDB 6zh0 Chain E Binding Site BS02

Receptor Information
>6zh0 Chain E (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 IDHFK
InChIInChI=1S/C20H22N4O2/c25-15-9-6-8-14-17(15)20(11-4-1-5-12-20)24-18(21-14)23-19-22-13-7-2-3-10-16(13)26-19/h2-3,7,10H,1,4-6,8-9,11-12H2,(H2,21,22,23,24)
InChIKeyAZBGHUMVHJKFOO-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1ccc2c(c1)nc(o2)NC3=NC4(CCCCC4)C5=C(N3)CCCC5=O
CACTVS 3.385O=C1CCCC2=C1C3(CCCCC3)N=C(N2)Nc4oc5ccccc5n4
FormulaC20 H22 N4 O2
Name2-(1,3-benzoxazol-2-ylamino)spiro[1,6,7,8-tetrahydroquinazoline-4,1'-cyclohexane]-5-one
ChEMBLCHEMBL1325876
DrugBank
ZINCZINC000006492394
PDB chain6zh0 Chain E Residue 402 [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)		S79 D83 W106 S131 L135 S141 S142
Binding residue
(residue number reindexed from 1)		S78 D82 W105 S130 L134 S140 S141
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

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:6zh0, PDBe:6zh0, PDBj:6zh0
PDBsum6zh0
PubMed33724769
UniProtP51570|GALK1_HUMAN Galactokinase (Gene Name=GALK1)

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