Structure of PDB 2nzt Chain A Binding Site BS03

Receptor Information
>2nzt Chain A (length=871) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DQVQKVDQYLYHMRLSDETLLEISKRFRKEMEKGLGATTHPTAAVKMLPT
FVRSTPDGTEHGEFLALDLGGTNFRVLWVKVVEMENQIYAIPEDIMRGSG
TQLFDHIAECLANFMDKLQIKDKKLPLGFTFSFPCHQTKLDESFLVSWTK
GFKSSGVEGRDVVALIRKAIQRRGDFDIDIVAVVNDTVGTMMTCGYDDHN
CEIGLIVGTGSNACYMEEMRHIDMVEGDEGRMCINMEWGAFGDDGSLNDI
RTEFDQEIDMGSLNPGKQLFEKMISGMYMGELVRLILVKMAKEELLFGGK
LSPELLNTGRFETKDISDIEGEKDGIRKAREVLMRLGLDPTQEDCVATHR
ICQIVSTRSASLCAATLAAVLQRIKENKGEERLRSTIGVDGSVYKKHPHF
AKRLHKTVRRLVPGCDVRFLRSEDGSGKGAAMVTAVAYRLADQHRARQKT
LEHLQLSHDQLLEVKRRMKVEMERGLSKETHASAPVKMLPTYVCGDFLAL
DLGGTNFRVLLVRVRGVEMHNKIYAIPQEVMHGTGDELFDHIVQCIADFL
EYMGMSLPLGFTFSFPCQQNSLDESILLKWTKGFKASGCEGEDVVTLLKE
AIHRRDLDVVAVVNDTVGTMMTCGFEDPHCEVGLIVGTGSNACYMEEMRN
VELVEGEEGRMCVNMEWGAFGDNGCLDDFRTEFDVAVDELSLNPGKQRFE
KMISGMYLGEIVRNILIDFTKRGLLFRGRISERLKTRGIFETKFLSQIES
DCLALLQVRAILQHLGLESTCDDSIIVKEVCTVVARRAAQLCGAGMAAVV
DRIRENRGLDALKVTVGVDGTLYKLHPHFAKVMHETVKDLAPKCDVSFLQ
SEDGSGKGAALITAVACRIRE
Ligand information
Ligand IDGLC
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-DVKNGEFBSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0C(C1C(C(C(C(O1)O)O)O)O)O
OpenEye OEToolkits 1.5.0C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O)O)O)O)O
CACTVS 3.341OC[CH]1O[CH](O)[CH](O)[CH](O)[CH]1O
CACTVS 3.341OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O
ACDLabs 10.04OC1C(O)C(OC(O)C1O)CO
FormulaC6 H12 O6
Namealpha-D-glucopyranose;
alpha-D-glucose;
D-glucose;
glucose
ChEMBLCHEMBL423707
DrugBank
ZINCZINC000003861213
PDB chain2nzt Chain A Residue 1003 [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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PDB2nzt The catalytic inactivation of the N-half of human hexokinase 2 and structural and biochemical characterization of its mitochondrial conformation.
Resolution2.45 Å
Binding residue
(original residue number in PDB)		S603 F604 T620 K621 N656 D657 I677 N683 E708 E742
Binding residue
(residue number reindexed from 1)		S564 F565 T581 K582 N614 D615 I635 N641 E666 E700
Annotation score5
Enzymatic activity
Catalytic site (original residue number in PDB) R539 S603 K618 D657
Catalytic site (residue number reindexed from 1) R508 S564 K579 D615
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
Biological Process
GO:0001666 response to hypoxia
GO:0001678 intracellular glucose homeostasis
GO:0002931 response to ischemia
GO:0005975 carbohydrate metabolic process
GO:0006002 fructose 6-phosphate metabolic process
GO:0006006 glucose metabolic process
GO:0006096 glycolytic process
GO:0007595 lactation
GO:0008637 apoptotic mitochondrial changes
GO:0016310 phosphorylation
GO:0019318 hexose metabolic process
GO:0035795 negative regulation of mitochondrial membrane permeability
GO:0045766 positive regulation of angiogenesis
GO:0046324 regulation of D-glucose import
GO:0046835 carbohydrate phosphorylation
GO:0051156 glucose 6-phosphate metabolic process
GO:0061621 canonical glycolysis
GO:0072655 establishment of protein localization to mitochondrion
GO:0072656 maintenance of protein location in mitochondrion
GO:1901135 carbohydrate derivative metabolic process
GO:1990830 cellular response to leukemia inhibitory factor
GO:2000378 negative regulation of reactive oxygen species metabolic process
Cellular Component
GO:0005737 cytoplasm
GO:0005739 mitochondrion
GO:0005741 mitochondrial outer membrane
GO:0005813 centrosome
GO:0005829 cytosol
GO:0016020 membrane
GO:0016529 sarcoplasmic reticulum
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:2nzt, PDBe:2nzt, PDBj:2nzt
PDBsum2nzt
PubMed29298880
UniProtP52789|HXK2_HUMAN Hexokinase-2 (Gene Name=HK2)

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