Structure of PDB 1dgk Chain N Binding Site BS04

Receptor Information
>1dgk Chain N (length=898) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DDQVKKIDKYLYAMRLSDETLIDIMTRFRKEMKNGLSRDFNPTATVKMLP
TFVRSIPDGSEKGDFIALDLGGSSFRILRVQVNHEKNQNVHMESEVYDTP
ENIVHGSGSQLFDHVAECLGDFMEKRKIKDKKLPVGFTFSFPCQQSKIDE
AILITWTKRFKASGVEGADVVKLLNKAIKKRGDYDANIVAVVNDTVGTMM
TCGYDDQHCEVGLIIGTGTNACYMEELRHIDLVEGDEGRMCINTEWGAFG
DDGSLEDIRTEFDRAIDAYSLNPGKQLFEKMVSGMYLGELVRLILVKMAK
EGLLFEGRITPELLTRGKFNTSDVSAIEKNKEGLHNAKEILTRLGVEPSD
DDCVSVQHVCTIVSFRSANLVAATLGAILNRLRDNKGTPRLRTTVGVDGS
LYKTHPQYSRRFHKTLRRLVPDSDVRFLLSESGSGKGAAMVTAVAYRLAE
QHRQIEETLAHFHLTKDMLLEVKKRMRAEMELGLRKQTHNNAVVKMLPSF
VRRTPDGTENGDFLALDLGGANFRVLLVKIRSGKKRTVEMHNKIYAIPIE
IMQGTGEELFDHIVSCISDFLDYMGIKGPRMPLGFTFSFPCQQTSLDAGI
LITWTKGFKATDCVGHDVVTLLRDAIKRREEFDLDVVAVVNDTVGTMMTC
AYEEPTCEVGLIVGTGSNACYMEEMKNVEMVEGDQGQMCINMEWGAFGDN
GCLDDIRTHYDRLVDEYSLNAGKQRYEKMISGMYLGEIVRNILIDFTKKG
FLFRGQISETLKTRGIFETKFLSQIESDRLALLQVRAILQQLGLNSTCDD
SILVKTVCGVVSRRAAQLCGAGMAAVVDKIRENRGLDRLNVTVGVDGTLY
KLHPHFSRIMHQTVKELSPKCNVSFLLSEDGSGKGAALITAVGVRLRT
Ligand information
Ligand IDADP
InChIInChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
InChIKeyXTWYTFMLZFPYCI-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O
ACDLabs 10.04O=P(O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O)N
FormulaC10 H15 N5 O10 P2
NameADENOSINE-5'-DIPHOSPHATE
ChEMBLCHEMBL14830
DrugBankDB16833
ZINCZINC000012360703
PDB chain1dgk Chain N Residue 921 [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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PDB1dgk Crystal structures of mutant monomeric hexokinase I reveal multiple ADP binding sites and conformational changes relevant to allosteric regulation.
Resolution2.8 Å
Binding residue
(original residue number in PDB)		A536 N537 G679 T680 G747 T784 K785 S788 T863 L864 L867
Binding residue
(residue number reindexed from 1)		A521 N522 G664 T665 G732 T769 K770 S773 T848 L849 L852
Annotation score5
Enzymatic activity
Catalytic site (original residue number in PDB) R539 S603 D657
Catalytic site (residue number reindexed from 1) R524 S588 D642
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:0042834 peptidoglycan binding
GO:0047931 glucosamine kinase activity
Biological Process
GO:0001678 intracellular glucose homeostasis
GO:0002720 positive regulation of cytokine production involved in immune response
GO:0005975 carbohydrate metabolic process
GO:0006002 fructose 6-phosphate metabolic process
GO:0006006 glucose metabolic process
GO:0006013 mannose metabolic process
GO:0006096 glycolytic process
GO:0006954 inflammatory response
GO:0009298 GDP-mannose biosynthetic process
GO:0016310 phosphorylation
GO:0019318 hexose metabolic process
GO:0032731 positive regulation of interleukin-1 beta production
GO:0045087 innate immune response
GO:0046835 carbohydrate phosphorylation
GO:0051156 glucose 6-phosphate metabolic process
GO:0061621 canonical glycolysis
GO:0061728 GDP-mannose biosynthetic process from mannose
GO:0072655 establishment of protein localization to mitochondrion
GO:0072656 maintenance of protein location in mitochondrion
GO:0141199 GDP-mannose biosynthetic process from glucose
GO:1901135 carbohydrate derivative metabolic process
Cellular Component
GO:0005737 cytoplasm
GO:0005739 mitochondrion
GO:0005741 mitochondrial outer membrane
GO:0005829 cytosol
GO:0045121 membrane raft

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Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:1dgk, PDBe:1dgk, PDBj:1dgk
PDBsum1dgk
PubMed10686099
UniProtP19367|HXK1_HUMAN Hexokinase-1 (Gene Name=HK1)

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