Structure of PDB 6zgv Chain D Binding Site BS01

Receptor Information
>6zgv Chain D (length=372) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QVAELLAEARRAFREEFGAEPELAVSAPGRVNLIGEHTDYNQGLVLPMAL
ELMTVLVGSPRKDGLVSLLTTQRLQFPLPTAQRSLEPGTPRWANYVKGVI
QYYPAAPLPGFSAVVVSSVPLGGGLSSSASLEVATYTFLQQLCPDSGTIA
ARAQVCQQAEHSFIMDQFISLMGQKGHALLIDCRSLETSLVPLSDPKLAV
LITNSNVRHSLASSEYPVRRRQCEEVARALGAASLREVQLEELEAARDLV
SKEGFRRARHVVGEIRRTAQAAAALRRGDYRAFGRLMVESHRSLRDDYEV
SCPELDQLVEAALAVPGVYGSRMTGGGFGGCTVTLLEASAAPHAMRHIQE
HYGGTATFYLSQAADGAKVLCL
Ligand information
Ligand IDQKZ
InChIInChI=1S/C12H10ClN3O/c13-10-4-2-9(3-5-10)8-11(17)16-12-14-6-1-7-15-12/h1-7H,8H2,(H,14,15,16,17)
InChIKeyRHMYHGQXWBKCMJ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Clc1ccc(CC(=O)Nc2ncccn2)cc1
OpenEye OEToolkits 2.0.7c1cnc(nc1)NC(=O)Cc2ccc(cc2)Cl
FormulaC12 H10 Cl N3 O
Name2-(4-chlorophenyl)-~{N}-pyrimidin-2-yl-ethanamide
ChEMBLCHEMBL1736728
DrugBank
ZINCZINC000000030531
PDB chain6zgv Chain D Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6zgv Fragment Screening Reveals Starting Points for Rational Design of Galactokinase 1 Inhibitors to Treat Classic Galactosemia.
Resolution2.3 Å
Binding residue
(original residue number in PDB)		M55 L213 S214 D215 P216 L218 Y300 L355
Binding residue
(residue number reindexed from 1)		M48 L193 S194 D195 P196 L198 Y280 L335
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:6zgv, PDBe:6zgv, PDBj:6zgv
PDBsum6zgv
PubMed33724769
UniProtP51570|GALK1_HUMAN Galactokinase (Gene Name=GALK1)

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