Structure of PDB 4ly9 Chain A Binding Site BS02

Receptor Information
>4ly9 Chain A (length=585) 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
FGADFRDVRGFLIFTFSQEDFLTSILPSLTEIDTVVFIFTLDDNLTEVQT
IVEQVKEKTNHIQALAHSTVGQTLPIPLKKLFPSIISITWPLLFFEYEGN
FIQKFQRELSTKWVLNTVSTGAHVLLGKILQNHMLDLRISNSKLFWRALA
MLQRFSGQSKARCIESLLRAIHFPQPLSDDIRAAPISCHVQVAHEKEQVI
PIALLSLLFRCSITEAQAHLAAAPSVCEAVRSALA
Ligand information
Ligand ID1YY
InChIInChI=1S/C23H30F3N3O4S2/c1-17-16-33-12-11-27(17)14-20-15-28(35(31,32)21-4-3-13-34-21)9-10-29(20)19-7-5-18(6-8-19)22(2,30)23(24,25)26/h3-8,13,17,20,30H,9-12,14-16H2,1-2H3/t17-,20-,22+/m0/s1
InChIKeyOJTJLEFGCNYTBQ-RBDMOPTHSA-N
SMILES
SoftwareSMILES
CACTVS 3.385C[CH]1COCCN1C[CH]2CN(CCN2c3ccc(cc3)[C](C)(O)C(F)(F)F)[S](=O)(=O)c4sccc4
OpenEye OEToolkits 1.7.6CC1COCCN1CC2CN(CCN2c3ccc(cc3)C(C)(C(F)(F)F)O)S(=O)(=O)c4cccs4
OpenEye OEToolkits 1.7.6C[C@H]1COCCN1C[C@H]2CN(CCN2c3ccc(cc3)[C@](C)(C(F)(F)F)O)S(=O)(=O)c4cccs4
CACTVS 3.385C[C@H]1COCCN1C[C@H]2CN(CCN2c3ccc(cc3)[C@@](C)(O)C(F)(F)F)[S](=O)(=O)c4sccc4
ACDLabs 12.01O=S(=O)(N2CC(N(c1ccc(cc1)C(O)(C)C(F)(F)F)CC2)CN3C(C)COCC3)c4sccc4
FormulaC23 H30 F3 N3 O4 S2
Name(2R)-1,1,1-trifluoro-2-{4-[(2S)-2-{[(3S)-3-methylmorpholin-4-yl]methyl}-4-(thiophen-2-ylsulfonyl)piperazin-1-yl]phenyl}propan-2-ol
ChEMBLCHEMBL3113979
DrugBank
ZINC
PDB chain4ly9 Chain A Residue 714 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB4ly9 Antidiabetic effects of glucokinase regulatory protein small-molecule disruptors.
Resolution2.35 Å
Binding residue
(original residue number in PDB)		V10 I11 Y24 V28 P29 E32 R215 H504 A521 R525
Binding residue
(residue number reindexed from 1)		V10 I11 Y24 V28 P29 E32 R213 H483 A500 R504
Annotation score1
Binding affinityMOAD: Kd=0.007uM
PDBbind-CN: -logKd/Ki=8.15,Kd=7nM
BindingDB: IC50=21nM
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

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:4ly9, PDBe:4ly9, PDBj:4ly9
PDBsum4ly9
PubMed24226772
UniProtQ14397|GCKR_HUMAN Glucokinase regulatory protein (Gene Name=GCKR)

[Back to BioLiP]