Structure of PDB 1xoi Chain A Binding Site BS01

Receptor Information
>1xoi Chain A (length=804) 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
ALPYDTPVPGYMNNTVNTMRLWSARAPYIQAVLDRNLAENISRVLYPNDN
FFEGKELRLKQEYFVVAATLQDIIRRFKASKFGSTRGAATVFDAFPDQVA
IQLNDTHPALAIPELMRIFVDIEKLPWSKAWELTQKTFAYTNHTVLPEAL
ERWPVDLVEKLLPRHLEIIYEINQKHLDRIVALFPKDVDRLRRMSLIEEE
GSKRINMAHLCIVGSHAVNGVAKIHSDIVKTKVFKDFSELEPDKFQNKTN
GITPRRWLLLCNPGLAELIAEKIGEDYVKDLSQLTKLHSFLGDDVFLREL
AKVKQENKLKFSQFLETEYKVKINPSSMFDVQVKRIHEYKRQLLNCLHVI
TMYNRIKKDPKKLFVPRTVIIGGKAAPGYHMAKMIIKLITSVADVVNNDP
MVGSKLKVIFLENYRVSLAEKVIPATDLSEQISTAGTEASGTGNMKFMLN
GALTIGTMDGANVEMAEEAGEENLFIFGMRIDDVAALDKKGYEAKEYYEA
LPELKLVIDQIDNGFFSPKQPDLFKDIINMLFYHDRFKVFADYEAYVKCQ
DKVSQLYMNPKAWNTMVLKNIAASGKFSSDRTIKEYAQNIWNVEPSDLKI
SLSN
Ligand information
Ligand IDNBG
InChIInChI=1S/C8H15NO6/c1-3(11)9-8-7(14)6(13)5(12)4(2-10)15-8/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5-,6+,7-,8-/m1/s1
InChIKeyIBONACLSSOLHFU-JAJWTYFOSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(=O)N[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O
CACTVS 3.341CC(=O)N[CH]1O[CH](CO)[CH](O)[CH](O)[CH]1O
CACTVS 3.341CC(=O)N[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
ACDLabs 10.04O=C(NC1OC(C(O)C(O)C1O)CO)C
OpenEye OEToolkits 1.5.0CC(=O)NC1C(C(C(C(O1)CO)O)O)O
FormulaC8 H15 N O6
NameN-acetyl-beta-D-glucopyranosylamine;
1-N-ACETYL-BETA-D-GLUCOSAMINE;
N-acetyl-beta-D-glucosylamine;
N-acetyl-D-glucosylamine;
N-acetyl-glucosylamine
ChEMBLCHEMBL335315
DrugBankDB02320
ZINC
PDB chain1xoi Chain A Residue 861 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB1xoi 5-Chloroindoloyl glycine amide inhibitors of glycogen phosphorylase: synthesis, in vitro, in vivo, and X-ray crystallographic characterization.
Resolution2.1 Å
Binding residue
(original residue number in PDB)		N284 H377 V455 N484 E672 S674 G675
Binding residue
(residue number reindexed from 1)		N250 H343 V421 N450 E638 S640 G641
Annotation score1
Enzymatic activity
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
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Biological Process
View graph for
Cellular Component
External links
PDB RCSB:1xoi, PDBe:1xoi, PDBj:1xoi
PDBsum1xoi
PubMed15603973
UniProtP06737|PYGL_HUMAN Glycogen phosphorylase, liver form (Gene Name=PYGL)

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