Structure of PDB 2ati Chain B Binding Site BS01

Receptor Information
>2ati Chain B (length=791) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NVAELKKSFNRHLHFTLVKDRNVATTRDYYFALAHTVRDHLVGRWIRTQQ
HYYDKCPKRVYYLSLEFYMGRTLQNTMINLGLQNACDEAIYQLGLDIEEL
EEIEEDAGLGNGGLGRLAACFLDSMATLGLAAYGYGIRYEYGIFNQKIRD
GWQVEEADDWLRYGNPWEKSRPEFMLPVHFYGKVEHTNTGTKWIDTQVVL
ALPYDTPVPGYMNNTVNTMRLWSARAPDYIQAVLDRNLAENISRVLYPND
NFFEGKELRLKQEYFVVAATLQDIIRRFKASKFTVFDAFPDQVAIQLNDT
HPALAIPELMRIFVDIEKLPWSKAWELTQKTFAYTNHTVLPEALERWPVD
LVEKLLPRHLEIIYEINQKHLDRIVALFPKDVDRLRRMSLIEEEGSKRIN
MAHLCIVGSHAVNGVAKIHSDIVKTKVFKDFSELEPDKFQNKTNGITPRR
WLLLCNPGLAELIAEKIGEDYVKDLSQLTKLHSFLGDDVFLRELAKVKQE
NKLKFSQFLETEYKVKINPSSMFDVQVKRIHEYKRQLLNCLHVITMYNRI
KKDPKKLFVPRTVIIGGKAAPGYHMAKMIIKLITSVADVVNNDPMVGSKL
KVIFLENYRVSLAEKVIPATDLSEQISTAGTEASGTGNMKFMLNGALTIG
TMDGANVEMAEEAGEENLFIFGMRIDDVAALDKKGYEAKEYYEALPELKL
VIDQIDNGFFSPKQPDLFKDIINMLFYHDRFKVFADYEAYVKCQDKVSQL
YMNPKAWNTMVLKNIAASGKFSSDRTIKEYAQNIWNVEPSD
Ligand information
Ligand IDIHU
InChIInChI=1S/C15H12ClFN2O4/c1-23-13-5-3-9(20)7-12(13)18-15(22)19-14(21)10-4-2-8(17)6-11(10)16/h2-7,20H,1H3,(H2,18,19,21,22)
InChIKeyRFOBTYLRURSVJE-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=C(c1ccc(F)cc1Cl)NC(=O)Nc2cc(O)ccc2OC
CACTVS 3.341COc1ccc(O)cc1NC(=O)NC(=O)c2ccc(F)cc2Cl
OpenEye OEToolkits 1.5.0COc1ccc(cc1NC(=O)NC(=O)c2ccc(cc2Cl)F)O
FormulaC15 H12 Cl F N2 O4
NameN-(2-CHLORO-4-FLUOROBENZOYL)-N'-(5-HYDROXY-2-METHOXYPHENYL)UREA;
1-(2-CHLORO-4-FLUORO-BENZOYL)-3-(5-HYDROXY-2-METHOXY-PHENYL)-UREA
ChEMBLCHEMBL198408
DrugBankDB07968
ZINCZINC000013673951
PDB chain2ati Chain A Residue 848 [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]
PDB2ati Acyl ureas as human liver glycogen phosphorylase inhibitors for the treatment of type 2 diabetes.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		W67 I68 Q71 Q72 K191 R193
Binding residue
(residue number reindexed from 1)		W45 I46 Q49 Q50 K169 R171
Annotation score1
Binding affinityMOAD: ic50=23nM
BindingDB: IC50=23nM
Enzymatic activity
Catalytic site (original residue number in PDB) H377 K568 R569 K574 T676 K680
Catalytic site (residue number reindexed from 1) H337 K528 R529 K534 T636 K640
Enzyme Commision number 2.4.1.1: glycogen phosphorylase.
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0002060 purine nucleobase binding
GO:0004645 1,4-alpha-oligoglucan phosphorylase activity
GO:0005515 protein binding
GO:0005524 ATP binding
GO:0005536 D-glucose binding
GO:0008184 glycogen phosphorylase activity
GO:0016208 AMP binding
GO:0016757 glycosyltransferase activity
GO:0019842 vitamin binding
GO:0030170 pyridoxal phosphate binding
GO:0030246 carbohydrate binding
GO:0032052 bile acid binding
GO:0042802 identical protein binding
Biological Process
GO:0005975 carbohydrate metabolic process
GO:0005977 glycogen metabolic process
GO:0005980 glycogen catabolic process
GO:0006015 5-phosphoribose 1-diphosphate biosynthetic process
GO:0009617 response to bacterium
GO:0042593 glucose homeostasis
GO:0070266 necroptotic process
Cellular Component
GO:0005576 extracellular region
GO:0005737 cytoplasm
GO:0005829 cytosol
GO:0034774 secretory granule lumen
GO:0070062 extracellular exosome
GO:1904813 ficolin-1-rich granule lumen

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:2ati, PDBe:2ati, PDBj:2ati
PDBsum2ati
PubMed16190745
UniProtP06737|PYGL_HUMAN Glycogen phosphorylase, liver form (Gene Name=PYGL)

[Back to BioLiP]