Structure of PDB 4dch Chain A Binding Site BS02

Receptor Information

>4dch Chain A (length=434) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

EAAKKEKVEQILAEFQLQEEDLKKVMRRMQKEMDRGLRLETHEEASVKML
PTYVRSTPEGSEVGDFLSLDLGGTNFRVMLVKVGEGGQWSVKTKHQMYSI
PEDAMTGTAEMLFDYISECISDFLDKHQMKHKKLPLGFTFSFPNNVVGLL
RDAIKRRGDFEMDVVAMVNDTVATMISCYYEDHQCEVGMIVGTGCNACYM
EEMQNVELVEGDEGRMCVNTEWGAFGDSGELDEFLLEYDRLVDESSANPG
QQLYEKLIGGKYMGELVRLVLLRLVDENLLFHGEASEQLRTRGAFETRFV
SQVESDTGDRKQIYNILSTLGLRPSTTDCDIVRRACESVSTRAAHMCSAG
LAGVINRMRESRSEDVMRITVGVDGSVYKLHPSFKERFHASVRRLTPSCE
ITFIESEEGSGRGAALVSAVACKKACMLGQLEHH

Ligand information

Ligand ID

4DC

InChI

InChI=1S/C18H22N2O3S2/c1-25(22,23)15-8-6-14(7-9-15)16(12-13-4-2-3-5-13)17(21)20-18-19-10-11-24-18/h6-11,13,16H,2-5,12H2,1H3,(H,19,20,21)/t16-/m1/s1

InChIKey

NEQSWPCDHDQINX-MRXNPFEDSA-N

SMILES

Software	SMILES
CACTVS 3.370	C[S](=O)(=O)c1ccc(cc1)[CH](CC2CCCC2)C(=O)Nc3sccn3
OpenEye OEToolkits 1.7.6	CS(=O)(=O)c1ccc(cc1)C(CC2CCCC2)C(=O)Nc3nccs3
ACDLabs 12.01	O=C(Nc1nccs1)C(c2ccc(cc2)S(=O)(=O)C)CC3CCCC3
OpenEye OEToolkits 1.7.6	CS(=O)(=O)c1ccc(cc1)[C@@H](CC2CCCC2)C(=O)Nc3nccs3
CACTVS 3.370	C[S](=O)(=O)c1ccc(cc1)[C@@H](CC2CCCC2)C(=O)Nc3sccn3

Formula

C18 H22 N2 O3 S2

Name

(2R)-3-cyclopentyl-2-[4-(methylsulfonyl)phenyl]-N-(1,3-thiazol-2-yl)propanamide

PDB chain

4dch Chain A Residue 502 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

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Structure summary

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PDB	4dch Insights into Mechanism of Glucokinase Activation: OBSERVATION OF MULTIPLE DISTINCT PROTEIN CONFORMATIONS.
Resolution	1.79 Å
Binding residue (original residue number in PDB)	R63 T65 P66 E67 Q98 W99 Y214 K458 K459
Binding residue (residue number reindexed from 1)	R55 T57 P58 E59 Q88 W89 Y179 K423 K424
Annotation score	1
Binding affinity	BindingDB: Kd=500nM,EC50=500nM

Enzymatic activity

Catalytic site (original residue number in PDB)	R85 S151 D205
Catalytic site (residue number reindexed from 1)	R77 S141 D170
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:4dch, PDBe:4dch, PDBj:4dch
PDBsum	4dch
PubMed	22298776
UniProt	P35557\|HXK4_HUMAN Hexokinase-4 (Gene Name=GCK)

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