Structure of PDB 7t78 Chain A Binding Site BS01

Receptor Information
>7t78 Chain A (length=441) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LTLVEQILAEFQLQEEDLKKVMRRMQKEMDRGLRLETHEEASVKMLPTYV
RSTPEGSEVGDFLSLDLGGTNFRVMLVKVGQWSVKTKHQMYSIPEDAMTG
TAEMLFDYISECISDFLDKHQMKHKKLPLGFTFSFPVRHEDIDKGILLNW
TKGFKASGAEGNNVVGLLRDAIKRRGDFEMDVVAMVNDTVATMISCYYED
HQCEVGMIVGTGCNACYMEEMQNVELVEGDEGRMCVNTEWGAFGDSGELD
EFLLEYDRLVDESSANPGQQLYEKLIGGKYMGELVRLVLLRLVDENLLFH
GEASEQLRTRGAFETRFVSQVESDTGDRKQIYNILSTLGLRPSTTDCDIV
RRACESVSTRAAHMCSAGLAGVINRMRESRSVMRITVGVDGSVYKLHPSF
KERFHASVRRLTPSCEITFIESEEGSGRGAALVSAVACKKA
Ligand information
Ligand IDGLC
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-DVKNGEFBSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0C(C1C(C(C(C(O1)O)O)O)O)O
OpenEye OEToolkits 1.5.0C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O)O)O)O)O
CACTVS 3.341OC[CH]1O[CH](O)[CH](O)[CH](O)[CH]1O
CACTVS 3.341OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O
ACDLabs 10.04OC1C(O)C(OC(O)C1O)CO
FormulaC6 H12 O6
Namealpha-D-glucopyranose;
alpha-D-glucose;
D-glucose;
glucose
ChEMBLCHEMBL423707
DrugBank
ZINCZINC000003861213
PDB chain7t78 Chain A Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB7t78 Discovery of a Partial Glucokinase Activator Clinical Candidate: Diethyl ((3-(3-((5-(Azetidine-1-carbonyl)pyrazin-2-yl)oxy)-5-isopropoxybenzamido)-1 H -pyrazol-1-yl)methyl)phosphonate (BMS-820132).
Resolution2.4 Å
Binding residue
(original residue number in PDB)		S151 F152 T168 K169 N204 D205 I225 G229 N231 E256 E290
Binding residue
(residue number reindexed from 1)		S134 F135 T151 K152 N187 D188 I208 G212 N214 E239 E273
Annotation score5
Enzymatic activity
Enzyme Commision number 2.7.1.1: hexokinase.
Gene Ontology
Molecular Function
GO:0004340 glucokinase activity
GO:0004396 hexokinase activity
GO:0005515 protein binding
GO:0005524 ATP binding
GO:0005536 D-glucose binding
GO:0008865 fructokinase activity
GO:0016301 kinase activity
GO:0016773 phosphotransferase activity, alcohol group as acceptor
GO:0019158 mannokinase activity
GO:0141089 glucose sensor activity
Biological Process
GO:0001678 intracellular glucose homeostasis
GO:0005975 carbohydrate metabolic process
GO:0006006 glucose metabolic process
GO:0006007 glucose catabolic process
GO:0006096 glycolytic process
GO:0006110 regulation of glycolytic process
GO:0006739 NADP metabolic process
GO:0009749 response to glucose
GO:0016310 phosphorylation
GO:0019318 hexose metabolic process
GO:0032024 positive regulation of insulin secretion
GO:0032869 cellular response to insulin stimulus
GO:0042593 glucose homeostasis
GO:0043266 regulation of potassium ion transport
GO:0044320 cellular response to leptin stimulus
GO:0045721 negative regulation of gluconeogenesis
GO:0045725 positive regulation of glycogen biosynthetic process
GO:0046835 carbohydrate phosphorylation
GO:0050796 regulation of insulin secretion
GO:0051156 glucose 6-phosphate metabolic process
GO:0061621 canonical glycolysis
GO:0070509 calcium ion import
GO:1901135 carbohydrate derivative metabolic process
Cellular Component
GO:0005634 nucleus
GO:0005654 nucleoplasm
GO:0005737 cytoplasm
GO:0005739 mitochondrion
GO:0005829 cytosol

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:7t78, PDBe:7t78, PDBj:7t78
PDBsum7t78
PubMed35179904
UniProtP35557|HXK4_HUMAN Hexokinase-4 (Gene Name=GCK)

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