Structure of PDB 3a0i Chain X Binding Site BS02

Receptor Information
>3a0i Chain X (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 IDAJI
InChIInChI=1S/C19H15FN6OS3/c1-11-9-28-18(22-11)24-17(27)16-14(29-13-5-3-12(20)4-6-13)7-8-15(23-16)30-19-25-21-10-26(19)2/h3-10H,1-2H3,(H,22,24,27)
InChIKeySJTQKYKXCYVFHX-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341Cn1cnnc1Sc2ccc(Sc3ccc(F)cc3)c(n2)C(=O)Nc4scc(C)n4
OpenEye OEToolkits 1.5.0Cc1csc(n1)NC(=O)c2c(ccc(n2)Sc3nncn3C)Sc4ccc(cc4)F
ACDLabs 10.04O=C(Nc1nc(cs1)C)c4nc(Sc2nncn2C)ccc4Sc3ccc(F)cc3
FormulaC19 H15 F N6 O S3
Name3-[(4-fluorophenyl)sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)-6-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]pyridine-2-carboxamide;
3-[(4-fluorophenyl)thio]-N-(4-methyl-1,3-thiazol-2-yl)-6-[(4-methyl-4H-1,2,4-triazol-3-yl)thio]pyridine-2-carboxamide
ChEMBLCHEMBL551043
DrugBankDB07359
ZINCZINC000038801660
PDB chain3a0i Chain X Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3a0i Discovery of novel 3,6-disubstituted 2-pyridinecarboxamide derivatives as GK activators
Resolution2.2 Å
Binding residue
(original residue number in PDB)		Y61 V62 R63 P66 G97 Q98 M210 I211 Y214 Y215 C220 M235 L451 V455
Binding residue
(residue number reindexed from 1)		Y48 V49 R50 P53 G84 Q85 M197 I198 Y201 Y202 C207 M222 L438 V442
Annotation score1
Binding affinityBindingDB: EC50=250nM
Enzymatic activity
Catalytic site (original residue number in PDB) R85 S151
Catalytic site (residue number reindexed from 1) R72 S138
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:3a0i, PDBe:3a0i, PDBj:3a0i
PDBsum3a0i
PubMed19362831
UniProtP35557|HXK4_HUMAN Hexokinase-4 (Gene Name=GCK)

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