Structure of PDB 4px2 Chain B Binding Site BS01

Receptor Information
>4px2 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 ID2WY
InChIInChI=1S/C24H21NO5S/c26-31(27,19-11-12-21-22(16-19)29-14-6-13-28-21)25-24(17-7-2-1-3-8-17)23-15-18-9-4-5-10-20(18)30-23/h1-5,7-12,15-16,24-25H,6,13-14H2/t24-/m1/s1
InChIKeyKMUUQMAWJDDNPP-XMMPIXPASA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=S(=O)(c2cc1OCCCOc1cc2)NC(c4oc3ccccc3c4)c5ccccc5
OpenEye OEToolkits 1.7.6c1ccc(cc1)C(c2cc3ccccc3o2)NS(=O)(=O)c4ccc5c(c4)OCCCO5
OpenEye OEToolkits 1.7.6c1ccc(cc1)[C@H](c2cc3ccccc3o2)NS(=O)(=O)c4ccc5c(c4)OCCCO5
CACTVS 3.385O=[S](=O)(N[CH](c1oc2ccccc2c1)c3ccccc3)c4ccc5OCCCOc5c4
CACTVS 3.385O=[S](=O)(N[C@@H](c1oc2ccccc2c1)c3ccccc3)c4ccc5OCCCOc5c4
FormulaC24 H21 N O5 S
NameN-[(R)-1-benzofuran-2-yl(phenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
ChEMBLCHEMBL3746716
DrugBank
ZINCZINC000014129464
PDB chain4px2 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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PDB4px2 Discovery and Structure Guided Optimization of Diarylmethanesulfonamide Disruptors of GK-GKRP Binding
Resolution2.15 Å
Binding residue
(original residue number in PDB)		H9 V10 V28 P29 G181 M213 R215 N216 D217 W517 Q524
Binding residue
(residue number reindexed from 1)		H9 V10 V28 P29 G179 M211 R213 N214 D215 W501 Q508
Annotation score1
Binding affinityBindingDB: Kd=1100nM,IC50=1200nM,EC50=260nM
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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Biological Process
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Cellular Component
External links
PDB RCSB:4px2, PDBe:4px2, PDBj:4px2
PDBsum4px2
PubMed
UniProtQ14397|GCKR_HUMAN Glucokinase regulatory protein (Gene Name=GCKR)

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