Structure of PDB 4rch Chain A Binding Site BS02

Receptor Information
>4rch Chain A (length=448) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TLVEQILAEFQLQEEDLKKVMRRMQKEMDRGLRLETHEEASVKMLPTYVR
STPEGSEVGDFLSLDLGGTNFRVMLVKVGEGEEGQWSVKTKHQMYSIPED
AMTGTAEMLFDYISECISDFLDKHQMKHKKLPLGFTFSFPVRHEDIDKGI
LLNWTKGFKASGAEGNNVVGLLRDAIKRRGDFEMDVVAMVNDTVATMISC
YYEDHQCEVGMIVGTGCNACYMEEMQNVELVEGDEGRMCVNTEWGAFGDS
GELDEFLLEYDRLVDESSANPGQQLYEKLIGGKYMGELVRLVLLRLVDEN
LLFHGEASEQLRTRGAFETRFVSQVESDTGDRKQIYNILSTLGLRPSTTD
CDIVRRACESVSTRAAHMCSAGLAGVINRMRESRSEDVMRITVGVDGSVY
KLHPSFKERFHASVRRLTPSCEITFIESEEGSGRGAALVSAVACKKAC
Ligand information
Ligand ID3LZ
InChIInChI=1S/C19H19N5O2S/c1-3-14-15(7-6-10-21-14)26-16-11-13(27-17-8-4-5-9-22-17)12-23-18(16)24-19(25)20-2/h4-12H,3H2,1-2H3,(H2,20,23,24,25)
InChIKeyPIGWQTQWPKNWHF-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C(NC)Nc3ncc(Sc1ncccc1)cc3Oc2cccnc2CC
OpenEye OEToolkits 1.7.6CCc1c(cccn1)Oc2cc(cnc2NC(=O)NC)Sc3ccccn3
CACTVS 3.385CCc1ncccc1Oc2cc(Sc3ccccn3)cnc2NC(=O)NC
FormulaC19 H19 N5 O2 S
Name1-{3-[(2-ethylpyridin-3-yl)oxy]-5-(pyridin-2-ylsulfanyl)pyridin-2-yl}-3-methylurea
ChEMBLCHEMBL3338060
DrugBank
ZINCZINC000213030251
PDB chain4rch Chain A Residue 502 [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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PDB4rch Discovery of 2-pyridylureas as glucokinase activators.
Resolution2.3 Å
Binding residue
(original residue number in PDB)		V62 R63 S64 G97 Q98 I211 Y214 M235 L451 V452 V455
Binding residue
(residue number reindexed from 1)		V49 R50 S51 G84 Q85 I198 Y201 M222 L438 V439 V442
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) R85 S151 N166 D205
Catalytic site (residue number reindexed from 1) R72 S138 N153 D192
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:4rch, PDBe:4rch, PDBj:4rch
PDBsum4rch
PubMed25203462
UniProtP35557|HXK4_HUMAN Hexokinase-4 (Gene Name=GCK)

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