Structure of PDB 4f9o Chain A Binding Site BS02

Receptor Information
>4f9o Chain A (length=899) 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
DDGSLEDIRTEFDREIDRGSLNPGKQLFEKMVSGMYLGELVRLILVKMAK
EGLLFEGRITPELLTRGKFNTSDVSAIEKNKEGLHNAKEILTRLGVEPSD
DDCVSVQHVCTIVSFRSANLVAATLGAILNRLRDNKGTPRLRTTVGVDGS
LYKTHPQYSRRFHKTLRRLVPDSDVRFLLSESGSGKGAAMVTAVAYRLAE
QHRQIEETLAHFHLTKDMLLEVKKRMRAEMELGLRKQTHNNAVVKMLPSF
VRRTPDGTENGDFLALDLGGTNFRVLLVKIRSGKKRTVEMHNKIYAIPIE
IMQGTGEELFDHIVSCISDFLDYMGIKGPRMPLGFTFSFPCQQTSLDAGI
LITWTKGFKATDCVGHDVVTLLRDAIKRREEFDLDVVAVVNDTVGTMMTC
AYEEPTCEVGLIVGTGSNACYMEEMKNVEMVEGDQGQMCINMEWGAFGDN
GCLDDIRTHYDRLVDEYSLNAGKQRYEKMISGMYLGEIVRNILIDFTKKG
FLFRGQISETLKTRGIFETKFLSQIESDRLALLQVRAILQQLGLNSTCDD
SILVKTVCGVVSRRAAQLCGAGMAAVVDKIRENRGLDRLNVTVGVDGTLY
KLHPHFSRIMHQTVKELSPKCNVSFLLSEDGSGKGAALITAVGVRLRTE
Ligand information
Ligand ID0NZ
InChIInChI=1S/C6H13O8P/c7-3-1-5(8)14-4(6(3)9)2-13-15(10,11)12/h3-9H,1-2H2,(H2,10,11,12)/t3-,4-,5-,6+/m1/s1
InChIKeyUQJFZAAGZAYVKZ-KAZBKCHUSA-N
SMILES
SoftwareSMILES
CACTVS 3.370O[CH]1C[CH](O)[CH](O)[CH](CO[P](O)(O)=O)O1
CACTVS 3.370O[C@H]1C[C@@H](O)[C@H](O)[C@@H](CO[P](O)(O)=O)O1
ACDLabs 12.01O=P(O)(O)OCC1OC(O)CC(O)C1O
OpenEye OEToolkits 1.7.6C1[C@H]([C@@H]([C@H](O[C@H]1O)COP(=O)(O)O)O)O
OpenEye OEToolkits 1.7.6C1C(C(C(OC1O)COP(=O)(O)O)O)O
FormulaC6 H13 O8 P
Name2-deoxy-6-O-phosphono-beta-D-glucopyranose;
2-deoxy-6-O-phosphono-beta-D-arabino-hexopyranose;
2-deoxy-beta-D-glucopyranose 6-phosphate;
2-deoxy-6-O-phosphono-beta-D-glucose;
2-deoxy-6-O-phosphono-D-glucose;
2-deoxy-6-O-phosphono-glucose
ChEMBL
DrugBankDB02604
ZINCZINC000004097096
PDB chain4f9o 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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PDB4f9o Inhibitor Sites of Unequal Affinity Linked by Binding Synergism in Mutant Forms of Recombinant Human Hexokinase Type-I
Resolution2.65 Å
Binding residue
(original residue number in PDB)		D84 G87 S88 D209 G231 T232 D413 G414 S415
Binding residue
(residue number reindexed from 1)		D69 G72 S73 D194 G216 T217 D398 G399 S400
Annotation score3
Enzymatic activity
Catalytic site (original residue number in PDB) R539 S603 T618 D657
Catalytic site (residue number reindexed from 1) R524 S588 T603 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
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Biological Process
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Cellular Component
External links
PDB RCSB:4f9o, PDBe:4f9o, PDBj:4f9o
PDBsum4f9o
PubMed
UniProtP19367|HXK1_HUMAN Hexokinase-1 (Gene Name=HK1)

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