Structure of PDB 4mro Chain B Binding Site BS02

Receptor Information
>4mro Chain B (length=590) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MPGTKRFQHVIETPEPGKWELSGYEAAVPITEKSNPLTQDLDKADAENIV
RLLGQCDAEIFQEEGQSTYQRLYSESILTTMVQVAGKVQEVLKEPDGGLV
VLSGGGTSGRMAFLMSVSFNQLMKGLGQKPLYTYLIAGGDRSVVASREGT
EDSALHGIEELKKVAAGKKRVIVIGISVGLSAPFVAGQMDCCMNNTAVFL
PVLVGFNPVSMARNDPIEDWSSTFRQVAERMQKMQEKQKAFVLNPAIGPE
GLSGSSRMKGGSATKILLETLLLAAHKTVDQGIAASQRCLLEILRTFERA
HQVTYSQSPKIATLMKSVSTSLEKKGHVYLVGWQTLGIIAIMDGVECIHT
FGADFRDVRGFLIGQGPQFTFSQEDFLTSILPSLTEIDTVVFIFTLDDNL
TEVQTIVEQVKEKTNHIQALAHSTVGQTLPIPLKKLFPSIISITWPLLFF
EYEGNFIQKFQRELSTKWVLNTVSTGAHVLLGKILQNHMLDLRISNSKLF
WRALAMLQRFSGQSKARCIESLLRAIHFPQPLSDDIRAAPISCHVQVAHE
KEQVIPIALLSLLFRCSITEAQAHLAAAPSVCEAVRSALA
Ligand information
Ligand IDS6P
InChIInChI=1S/C6H15O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h3-11H,1-2H2,(H2,12,13,14)/t3-,4+,5+,6+/m0/s1
InChIKeyGACTWZZMVMUKNG-SLPGGIOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=P(O)(O)OCC(O)C(O)C(O)C(O)CO
CACTVS 3.341OC[CH](O)[CH](O)[CH](O)[CH](O)CO[P](O)(O)=O
CACTVS 3.341OC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO[P](O)(O)=O
OpenEye OEToolkits 1.5.0C(C(C(C(C(COP(=O)(O)O)O)O)O)O)O
OpenEye OEToolkits 1.5.0C([C@@H]([C@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O)O)O
FormulaC6 H15 O9 P
NameD-SORBITOL-6-PHOSPHATE;
1-O-PHOSPHONO-D-GLUCITOL;
D-GLUCITOL-6-PHOSPHATE
ChEMBL
DrugBankDB02548
ZINCZINC000002516111
PDB chain4mro Chain B Residue 702 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4mro Small molecule disruptors of the glucokinase-glucokinase regulatory protein interaction: 2. Leveraging structure-based drug design to identify analogues with improved pharmacokinetic profiles.
Resolution2.2 Å
Binding residue
(original residue number in PDB)		G107 T109 S110 E150 E153 S179 V180 S257 S258 R259 H351 K514
Binding residue
(residue number reindexed from 1)		G105 T107 S108 E148 E151 S177 V178 S255 S256 R257 H349 K498
Annotation score4
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0004857 enzyme inhibitor activity
GO:0005515 protein binding
GO:0019210 kinase inhibitor activity
GO:0019899 enzyme binding
GO:0030246 carbohydrate binding
GO:0070095 fructose-6-phosphate binding
GO:0097367 carbohydrate derivative binding
GO:0141089 glucose sensor activity
Biological Process
GO:0006606 protein import into nucleus
GO:0009749 response to glucose
GO:0009750 response to fructose
GO:0033132 negative regulation of glucokinase activity
GO:0042593 glucose homeostasis
GO:0046415 urate metabolic process
GO:0070328 triglyceride homeostasis
GO:1901135 carbohydrate derivative metabolic process
Cellular Component
GO:0005634 nucleus
GO:0005654 nucleoplasm
GO:0005737 cytoplasm
GO:0005739 mitochondrion
GO:0005829 cytosol

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:4mro, PDBe:4mro, PDBj:4mro
PDBsum4mro
PubMed24405213
UniProtQ14397|GCKR_HUMAN Glucokinase regulatory protein (Gene Name=GCKR)

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