Structure of PDB 7t78 Chain A Binding Site BS02

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 IDG2T
InChIInChI=1S/C26H33N2O9PS2/c1-6-34-38(30,35-7-2)16-20-17-39-26(27-20)28-25(29)19-12-22(36-18(3)15-33-4)14-23(13-19)37-21-8-10-24(11-9-21)40(5,31)32/h8-14,17-18H,6-7,15-16H2,1-5H3,(H,27,28,29)/t18-/m0/s1
InChIKeyOQUMCVQSAWPKMT-SFHVURJKSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CCO[P](=O)(Cc1csc(NC(=O)c2cc(O[CH](C)COC)cc(Oc3ccc(cc3)[S](C)(=O)=O)c2)n1)OCC
ACDLabs 12.01O=C(Nc1nc(CP(=O)(OCC)OCC)cs1)c1cc(Oc2ccc(cc2)S(C)(=O)=O)cc(OC(C)COC)c1
OpenEye OEToolkits 2.0.7CCOP(=O)(Cc1csc(n1)NC(=O)c2cc(cc(c2)OC(C)COC)Oc3ccc(cc3)S(=O)(=O)C)OCC
OpenEye OEToolkits 2.0.7CCOP(=O)(Cc1csc(n1)NC(=O)c2cc(cc(c2)O[C@@H](C)COC)Oc3ccc(cc3)S(=O)(=O)C)OCC
CACTVS 3.385CCO[P](=O)(Cc1csc(NC(=O)c2cc(O[C@@H](C)COC)cc(Oc3ccc(cc3)[S](C)(=O)=O)c2)n1)OCC
FormulaC26 H33 N2 O9 P S2
Namediethyl {[2-(3-[4-(methanesulfonyl)phenoxy]-5-{[(2S)-1-methoxypropan-2-yl]oxy}benzamido)-1,3-thiazol-4-yl]methyl}phosphonate
ChEMBLCHEMBL5091943
DrugBank
ZINC
PDB chain7t78 Chain A Residue 503 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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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)		Y61 V62 R63 S64 T65 G68 S69 W99 I211 Y214 Y215 V452 V455 A456
Binding residue
(residue number reindexed from 1)		Y49 V50 R51 S52 T53 G56 S57 W82 I194 Y197 Y198 V433 V436 A437
Annotation score1
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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