Structure of PDB 5hex Chain A

Receptor sequence
>5hexA (length=880) Species: 9606 (Homo sapiens) [Search protein sequence]
DQVQKVDQYLYHMRLSDETLLEISKRFRKEMEKGLGATTHPTAAVKMLPT
FVRSTPDGTEHGEFLALDLGGTNFRVLWVKVTDNGLQKVEMENQIYAIPE
DISGTQLFDHIAECLANFMDKLQIKDKKLPLGFTFSFPCHQTKLDESFLV
GRDVVALIRKAIQRRGDFDIDIVAVVNDTVGTMMTCGYDDHNCEIGLIVG
TGSNACYMEEMRHIDMVEGDEGRMCINMEWGAFGDDGSLNDIRTEFDQEI
DMGSLNPGKQLFEKMISGMYMGELVRLILVKMAKEELLFGGKLSPELLNT
GRFETKDISDIEGEKDGIRKAREVLMRLGLDPTQEDCVATHRICQIVSTR
SASLCAATLAAVLQRIKENKGEERLRSTIGVDGSVYKKHPHFAKRLHKTV
RRLVPGCDVRFLRSEDGSGKGAAMVTAVAYRLADQHRARQKTLEHLQLSH
DQLLEVKRRMKVEMERGLSKETHASAPVKMLPTYVCATPDGTEKGDFLAL
DLGGTNFRVLLVRVRNGKWGGVEMHNKIYAIPQEVMHGTGDELFDHIVQC
IADFLEYMGMKGVSLPLGFTFSFPCQQNSLDESILLKWTKGFKASGCEGE
DVVTLLKEAIHRREEFDLDVVAVVNDTVGTMMTCGFEDPHCEVGLIVGTG
SNACYMEEMRNVELVEGEEGRMCVNMEWGAFGDNGCLDDFRTEFDVAVDE
LSLNPGKQRFEKMISGMYLGEIVRNILIDFTKRGLLFRGRISERLKTRGI
FETKFLSQIESDCLALLQVRAILQHLGLESTCDDSIIVKEVCTVVARRAA
QLCGAGMAAVVDRIRENRGLDALKVTVGVDGTLYKLHPHFAKVMHETVKD
LAPKCDVSFLQSEDGSGKGAALITAVACRI
3D structure
PDB5hex Discovery of a Novel 2,6-Disubstituted Glucosamine Series of Potent and Selective Hexokinase 2 Inhibitors.
ChainA
Resolution2.734 Å
3D
structure
Catalytic site residues are labeled in the structure
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Enzymatic activity
Catalytic site (original residue number in PDB) R539 S603 K618 D657
Catalytic site (residue number reindexed from 1) R508 S572 K587 D626
Enzyme Commision number 2.7.1.1: hexokinase.
Interaction with ligand
Site
#		 Ligand Ligand
chain		 Binding residues on receptor
(original residue number in PDB)		 Binding residues on receptor
(residue number reindexed from 1)		 Binding affinity
BS01 604 A S155 P157 N208 D209 I229 G231 T232 G233 N235 E260 Q291 E294 G414 S415 S136 P138 N177 D178 I198 G200 T201 G202 N204 E229 Q260 E263 G383 S384 PDBbind-CN: -logKd/Ki=8.00,IC50=0.010uM
BS02 604 A D657 I677 G679 T680 N683 E708 D861 G862 T863 D626 I646 G648 T649 N652 E677 D830 G831 T832 PDBbind-CN: -logKd/Ki=8.00,IC50=0.010uM
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
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:5hex, PDBe:5hex, PDBj:5hex
PDBsum5hex
PubMed26985301
UniProtP52789|HXK2_HUMAN Hexokinase-2 (Gene Name=HK2)

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