Structure of PDB 4px5 Chain A Binding Site BS01

Receptor Information
>4px5 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 ID2WZ
InChIInChI=1S/C25H24ClFN4O3S2/c1-25(2,32)14-8-9-29-18(11-14)16-5-3-4-13-10-19(35-23(13)16)22(31-36(33,34)15-6-7-15)20-17(26)12-30-24(28)21(20)27/h3-5,8-12,15,22,31-32H,6-7H2,1-2H3,(H2,28,30)/t22-/m0/s1
InChIKeyFBKAQPKUCXZNGQ-QFIPXVFZSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6CC(C)(c1ccnc(c1)c2cccc3c2sc(c3)C(c4c(cnc(c4F)N)Cl)NS(=O)(=O)C5CC5)O
OpenEye OEToolkits 1.7.6CC(C)(c1ccnc(c1)c2cccc3c2sc(c3)[C@@H](c4c(cnc(c4F)N)Cl)NS(=O)(=O)C5CC5)O
CACTVS 3.385CC(C)(O)c1ccnc(c1)c2cccc3cc(sc23)[C@H](N[S](=O)(=O)C4CC4)c5c(F)c(N)ncc5Cl
CACTVS 3.385CC(C)(O)c1ccnc(c1)c2cccc3cc(sc23)[CH](N[S](=O)(=O)C4CC4)c5c(F)c(N)ncc5Cl
ACDLabs 12.01Fc1c(ncc(Cl)c1C(c3sc2c(cccc2c3)c4nccc(c4)C(O)(C)C)NS(=O)(=O)C5CC5)N
FormulaC25 H24 Cl F N4 O3 S2
NameN-[(R)-(2-amino-5-chloro-3-fluoropyridin-4-yl){7-[4-(2-hydroxypropan-2-yl)pyridin-2-yl]-1-benzothiophen-2-yl}methyl]cyclopropanesulfonamide
ChEMBLCHEMBL3746243
DrugBank
ZINCZINC000224167296
PDB chain4px5 Chain A Residue 701 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4px5 Discovery and Structure Guided Optimization of Diarylmethanesulfonamide Disruptors of GK-GKRP Binding
Resolution2.2 Å
Binding residue
(original residue number in PDB)		H9 Y24 P29 E32 M213 R215 N216 D217 K514 W517 A521 R525
Binding residue
(residue number reindexed from 1)		H9 Y24 P29 E32 M211 R213 N214 D215 K493 W496 A500 R504
Annotation score1
Binding affinityBindingDB: IC50=3.8nM,Kd=1.5nM
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:4px5, PDBe:4px5, PDBj:4px5
PDBsum4px5
PubMed
UniProtQ14397|GCKR_HUMAN Glucokinase regulatory protein (Gene Name=GCKR)

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