Structure of PDB 1qha Chain A Binding Site BS04

Receptor Information
>1qha Chain A (length=903) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TELKDDQVKKIDKYLYAMRLSDETLIDIMTRFRKEMKNGLSRDFNPTATV
KMLPTFVRSIPDGSEKGDFIALDLGGSSFRILRVQVNHEKNQNVHMESEV
YDTPENIVHGSGSQLFDHVAECLGDFMEKRKIKDKKLPVGFTFSFPCQQS
KIDEAILITWTKRFKASGVEGADVVKLLNKAIKKRGDYDANIVAVVNDTV
GTMMTCGYDDQHCEVGLIIGTGTNACYMEELRHIDLVEGDEGRMCINTEW
GAFGDDGSLEDIRTEFDREIDRGSLNPGKQLFEKMVSGMYLGELVRLILV
KMAKEGLLFEGRITPELLTRGKFNTSDVSAIEKNKEGLHNAKEILTRLGV
EPSDDDCVSVQHVCTIVSFRSANLVAATLGAILNRLRDNKGTPRLRTTVG
VDGSLYKTHPQYSRRFHKTLRRLVPDSDVRFLLSESGSGKGAAMVTAVAY
RLAEQHRQIEETLAHFHLTKDMLLEVKKRMRAEMELGLRKQTHNNAVVKM
LPSFVRRTPDGTENGDFLALDLGGTNFRVLLVKIRSGKKRTVEMHNKIYA
IPIEIMQGTGEELFDHIVSCISDFLDYMGIKGPRMPLGFTFSFPCQQTSL
DAGILITWTKGFKATDCVGHDVVTLLRDAIKRREEFDLDVVAVVNDTVGT
MMTCAYEEPTCEVGLIVGTGSNACYMEEMKNVEMVEGDQGQMCINMEWGA
FGDNGCLDDIRTHYDRLVNEYSLNAGKQRYEKMISGMYLGEIVRNILIDF
TKKGFLFRGQISETLKTRGIFETKFLSQIESDRLALLQVRAILQQLGLNS
TCDDSILVKTVCGVVSRRAAQLCGAGMAAVVDKIRENRGLDRLNVTVGVD
GTLYKLHPHFSRIMHQTVKELSPKCNVSFLLSEDGSGKGAALITAVGVRL
RTE
Ligand information
Ligand IDG6P
InChIInChI=1S/C6H13O9P/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-10H,1H2,(H2,11,12,13)/t2-,3-,4+,5-,6+/m1/s1
InChIKeyNBSCHQHZLSJFNQ-DVKNGEFBSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O)O)O)O)OP(=O)(O)O
CACTVS 3.341O[CH]1O[CH](CO[P](O)(O)=O)[CH](O)[CH](O)[CH]1O
CACTVS 3.341O[C@H]1O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H](O)[C@H]1O
OpenEye OEToolkits 1.5.0C(C1C(C(C(C(O1)O)O)O)O)OP(=O)(O)O
ACDLabs 10.04O=P(O)(O)OCC1OC(O)C(O)C(O)C1O
FormulaC6 H13 O9 P
Name6-O-phosphono-alpha-D-glucopyranose;
ALPHA-D-GLUCOSE-6-PHOSPHATE;
6-O-phosphono-alpha-D-glucose;
6-O-phosphono-D-glucose;
6-O-phosphono-glucose
ChEMBL
DrugBankDB02007
ZINCZINC000003875375
PDB chain1qha Chain A 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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PDB1qha Binding of non-catalytic ATP to human hexokinase I highlights the structural components for enzyme-membrane association control.
Resolution2.25 Å
Binding residue
(original residue number in PDB)		D532 T536 D657 T680 D861 G862 T863 G896 S897
Binding residue
(residue number reindexed from 1)		D521 T525 D646 T669 D850 G851 T852 G885 S886
Annotation score5
Enzymatic activity
Catalytic site (original residue number in PDB) R539 S603 T618 D657
Catalytic site (residue number reindexed from 1) R528 S592 T607 D646
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:1qha, PDBe:1qha, PDBj:1qha
PDBsum1qha
PubMed10574795
UniProtP19367|HXK1_HUMAN Hexokinase-1 (Gene Name=HK1)

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