Structure of PDB 4msu Chain B Binding Site BS01

Receptor Information
>4msu 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 ID2EU
InChIInChI=1S/C17H16F6N2O3S2/c18-16(19,20)15(26,17(21,22)23)12-3-5-13(6-4-12)24-7-9-25(10-8-24)30(27,28)14-2-1-11-29-14/h1-6,11,26H,7-10H2
InChIKeyFTXKDYBMOPKENQ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=S(=O)(N2CCN(c1ccc(cc1)C(O)(C(F)(F)F)C(F)(F)F)CC2)c3sccc3
OpenEye OEToolkits 1.7.6c1cc(sc1)S(=O)(=O)N2CCN(CC2)c3ccc(cc3)C(C(F)(F)F)(C(F)(F)F)O
CACTVS 3.385OC(c1ccc(cc1)N2CCN(CC2)[S](=O)(=O)c3sccc3)(C(F)(F)F)C(F)(F)F
FormulaC17 H16 F6 N2 O3 S2
Name1,1,1,3,3,3-hexafluoro-2-{4-[4-(thiophen-2-ylsulfonyl)piperazin-1-yl]phenyl}propan-2-ol
ChEMBLCHEMBL3113992
DrugBank
ZINCZINC000098208155
PDB chain4msu Chain B Residue 701 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4msu Small Molecule Disruptors of the Glucokinase-Glucokinase Regulatory Protein Interaction: 1. Discovery of a Novel Tool Compound for in Vivo Proof-of-Concept.
Resolution2.5 Å
Binding residue
(original residue number in PDB)		V28 P29 E32 R215 H504 K514 W517 A521 M522 R525
Binding residue
(residue number reindexed from 1)		V28 P29 E32 R213 H488 K498 W501 A505 M506 R509
Annotation score1
Binding affinityMOAD: ic50=1.42uM
BindingDB: IC50=1420nM,Kd=240nM
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:4msu, PDBe:4msu, PDBj:4msu
PDBsum4msu
PubMed24405172
UniProtQ14397|GCKR_HUMAN Glucokinase regulatory protein (Gene Name=GCKR)

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