Structure of PDB 1bg3 Chain A Binding Site BS02

Receptor Information
>1bg3 Chain A (length=902) Species: 10116 (Rattus norvegicus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MIAAQLLAYYFTELKDDQVKKIDKYLYAMRLSDEILIDILTRFKKEMKNG
LSRDYNPTASVKMLPTFVRSIPDGSEKGDFIALDLGGSSFRILRVQVNVS
MESEIYDTPENIVHGSGTQLFDHVADCLGDFMEKKKIKDKKLPVGFTFSF
PCRQSKIDEAVLITWTKRFKASGVEGADVVKLLNKAIKKRGDYDANIVAV
VNDTVGTMMTCGYDDQQCEVGLIIGTGTNACYMEELRHIDLVEGDEGRMC
INTEWGAFGDDGSLEDIRTEFDRELDRGSLNPGKQLFEKMVSGMYMGELV
RLILVKMAKEGLLFEGRITPELLTRGKFNTSDVSAIEKDKEGIQNAKEIL
TRLGVEPSDVDCVSVQHICTIVSFRSANLVAATLGAILNRLRDNKGTPRL
RTTVGVDGSLYKMHPQYSRRFHKTLRRLVPDSDVRFLLSESGTGKGAAMV
TAVAYRLAEQHRQIEETLAHFRLSKQTLMEVKKRLRTEMEMGLRKETNSK
ATVKMLPSFVRSIPDGTEHGDFLALDLGGTNFRVLLVKIRSRTVEMHNKI
YSIPLEIMQGTGDELFDHIVSCISDFLDYMGIKGPRMPLGFTFSFPCHQT
NLDCGILISWTKGFKATDCEGHDVASLLRDAVKRREEFDLDVVAVVNDTV
GTMMTCAYEEPTCEIGLIVGTGTNACYMEEMKNVEMVEGNQGQMCINMEW
GAFGDNGCLDDIRTDFDKVVDEYSLNSGKQRFEKMISGMYLGEIVRNILI
DFTKKGFLFRGQISEPLKTRGIFETKFLSQIESDRLALLQVRAILQQLGL
NSTCDDSILVKTVCGVVSKRAAQLCGAGMAAVVEKIRENRGLDHLNVTVG
VDGTLYKLHPHFSRIMHQTVKELSPKCTVSFLLSEDGSGKGAALITAVGV
RL
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 chain1bg3 Chain A Residue 1002 [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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PDB1bg3 The structure of mammalian hexokinase-1.
Resolution2.8 Å
Binding residue
(original residue number in PDB)		D84 G87 S88 D209 G231 T232 D413 S415 T449
Binding residue
(residue number reindexed from 1)		D84 G87 S88 D203 G225 T226 D407 S409 T443
Annotation score5
Enzymatic activity
Catalytic site (original residue number in PDB) R539 S603 S618 D657
Catalytic site (residue number reindexed from 1) R533 S594 S609 D648
Enzyme Commision number 2.7.1.1: hexokinase.
Gene Ontology
Molecular Function
GO:0004340 glucokinase activity
GO:0004396 hexokinase activity
GO:0004672 protein kinase 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:0016887 ATP hydrolysis activity
GO:0019158 mannokinase activity
GO:0042802 identical protein binding
GO:0042834 peptidoglycan binding
GO:0044877 protein-containing complex binding
GO:0047931 glucosamine kinase activity
Biological Process
GO:0001666 response to hypoxia
GO:0001678 intracellular glucose homeostasis
GO:0002720 positive regulation of cytokine production involved in immune response
GO:0002931 response to ischemia
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:0009741 response to brassinosteroid
GO:0016310 phosphorylation
GO:0019318 hexose metabolic process
GO:0032731 positive regulation of interleukin-1 beta production
GO:0043066 negative regulation of apoptotic process
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:1901986 response to ketamine
Cellular Component
GO:0005737 cytoplasm
GO:0005739 mitochondrion
GO:0005741 mitochondrial outer membrane
GO:0005829 cytosol
GO:0005901 caveola
GO:0032991 protein-containing complex
GO:0045121 membrane raft

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Molecular Function
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Biological Process
View graph for
Cellular Component
External links
PDB RCSB:1bg3, PDBe:1bg3, PDBj:1bg3
PDBsum1bg3
PubMed9665168
UniProtP05708|HXK1_RAT Hexokinase-1 (Gene Name=Hk1)

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