Structure of PDB 4qs7 Chain A Binding Site BS01

Receptor Information
>4qs7 Chain A (length=455) Species: 3702 (Arabidopsis thaliana) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
WGRVLAILKAFEEDCATPISKLRQVADAMTVEMHAGLASDGGSKLKMLIS
YVDNLPSGDEKGLFYALDLGGTNFRVMRVLLGGKQERVVKQEFEEVSIPP
HLMTGGSDELFNFIAEALAKFVATECEDFHLPEGRQRELGFTFSFPVKQT
SLSSGSLIKWTKGFSIEEAVGQDVVGALNKALERVGLDMRIAALVNDTVG
TLAGGRYYNPDVVAAVILGTGTNAAYVERATAIPKWHGLLPKSGEMVINM
EWGNFRSSHLPLTEFDHTLDFESLNPGEQILEKIISGMYLGEILRRVLLK
MAEDAAFFGDTVPSKLRIPFIIRTPHMSAMHNDTSPDLKIVGSKIKDILE
VPTTSLKMRKVVISLCNIIATRGARLSAAGIYGILKKLGRDEVQKSVIAM
DGGLFEHYTQFSECMESSLKELLGDEASGSVEVTHSNDGSGIGAALLAAS
HSLYL
Ligand information
Ligand IDBGC
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-VFUOTHLCSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6C(C1C(C(C(C(O1)O)O)O)O)O
CACTVS 3.370OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O
CACTVS 3.370OC[CH]1O[CH](O)[CH](O)[CH](O)[CH]1O
OpenEye OEToolkits 1.7.6C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O)O)O)O)O
ACDLabs 12.01OC1C(O)C(OC(O)C1O)CO
FormulaC6 H12 O6
Namebeta-D-glucopyranose;
beta-D-glucose;
D-glucose;
glucose
ChEMBLCHEMBL1614854
DrugBankDB02379
ZINCZINC000003833800
PDB chain4qs7 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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PDB4qs7 Biochemical and structural study of Arabidopsis hexokinase 1
Resolution2.001 Å
Binding residue
(original residue number in PDB)		S177 F178 T194 K195 N229 D230 N256 E284 E315
Binding residue
(residue number reindexed from 1)		S144 F145 T161 K162 N196 D197 N223 E251 E282
Annotation score5
Binding affinityMOAD: Kd=89uM
Enzymatic activity
Catalytic site (original residue number in PDB) R108 S177 K192 D230
Catalytic site (residue number reindexed from 1) R75 S144 K159 D197
Enzyme Commision number 2.7.1.1: hexokinase.
Gene Ontology
Molecular Function
GO:0001046 core promoter sequence-specific DNA binding
GO:0004340 glucokinase activity
GO:0004396 hexokinase activity
GO:0005515 protein binding
GO:0005524 ATP binding
GO:0005536 D-glucose binding
GO:0008270 zinc ion binding
GO:0008865 fructokinase activity
GO:0016301 kinase activity
GO:0016773 phosphotransferase activity, alcohol group as acceptor
Biological Process
GO:0001678 intracellular glucose homeostasis
GO:0005975 carbohydrate metabolic process
GO:0006096 glycolytic process
GO:0006357 regulation of transcription by RNA polymerase II
GO:0009750 response to fructose
GO:0010148 transpiration
GO:0010182 sugar mediated signaling pathway
GO:0010255 glucose mediated signaling pathway
GO:0012501 programmed cell death
GO:0016310 phosphorylation
GO:0019318 hexose metabolic process
GO:0019320 hexose catabolic process
GO:0046835 carbohydrate phosphorylation
GO:0051156 glucose 6-phosphate metabolic process
GO:0090332 stomatal closure
GO:2000032 regulation of secondary shoot formation
Cellular Component
GO:0000325 plant-type vacuole
GO:0005634 nucleus
GO:0005737 cytoplasm
GO:0005739 mitochondrion
GO:0005741 mitochondrial outer membrane
GO:0032991 protein-containing complex
GO:0043231 intracellular membrane-bounded organelle

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:4qs7, PDBe:4qs7, PDBj:4qs7
PDBsum4qs7
PubMed25664748
UniProtQ42525|HXK1_ARATH Hexokinase-1 (Gene Name=HXK1)

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