Structure of PDB 1hlf Chain A Binding Site BS02

Receptor Information
>1hlf Chain A (length=830) Species: 9986 (Oryctolagus cuniculus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ISVRGLAGVENVTELKKNFNRHLHFTLVKDRNVATPRDYYFALAHTVRDH
LVGRWIRTQQHYYEKDPKRIYYLSLEFYMGRTLQNTMVNLALENACDEAT
YQLGLDMEELEEIEEDAGLGNGGLGRLAACFLDSMATLGLAAYGYGIRYE
FGIFNQKICGGWQMEEADDWLRYGNPWEKARPEFTLPVHFYGRVEHTSQG
AKWVDTQVVLAMPYDTPVPGYRNNVVNTMRLWSAKAPNDFNLKDFNVGGY
IQAVLDRNLAENISRVLYPNDNFFEGKELRLKQEYFVVAATLQDIIRRFK
SSKFGCRDPVRTNFDAFPDKVAIQLNDTHPSLAIPELMRVLVDLERLDWD
KAWEVTVKTCAYTNHTVIPEALERWPVHLLETLLPRHLQIIYEINQRFLN
RVAAAFPGDVDRLRRMSLVEEGAVKRINMAHLCIAGSHAVNGVARIHSEI
LKKTIFKDFYELEPHKFQNKTNGITPRRWLVLCNPGLAEIIAERIGEEYI
SDLDQLRKLLSYVDDEAFIRDVAKVKQENKLKFAAYLEREYKVHINPNSL
FDVQVKRIHEYKRQLLNCLHVITLYNRIKKEPNKFVVPRTVMIGGKAAPG
YHMAKMIIKLITAIGDVVNHDPVVGDRLRVIFLENYRVSLAEKVIPAADL
SEQISTAGTEASGTGNMKFMLNGALTIGTMDGANVEMAEEAGEENFFIFG
MRVEDVDRLDQRGYNAQEYYDRIPELRQIIEQLSSGFFSPKQPDLFKDIV
NMLMHHDRFKVFADYEEYVKCQERVSALYKNPREWTRMVIRNIATSGKFS
SDRTIAQYAREIWGVEPSRQRLPAPDEKIP
Ligand information
Ligand IDGL4
InChIInChI=1S/C8H12N2O6S/c11-1-2-3(12)4(13)5(14)8(16-2)6(15)9-7(17)10-8/h2-5,11-14H,1H2,(H2,9,10,15,17)/t2-,3-,4+,5-,8+/m1/s1
InChIKeyOEWLGQKSTDZKFN-WWHASAIZSA-N
SMILES
SoftwareSMILES
CACTVS 3.341OC[CH]1O[C]2(NC(=S)NC2=O)[CH](O)[CH](O)[CH]1O
CACTVS 3.341OC[C@H]1O[C@@]2(NC(=S)NC2=O)[C@H](O)[C@@H](O)[C@@H]1O
ACDLabs 10.04O=C2NC(=S)NC21OC(C(O)C(O)C1O)CO
OpenEye OEToolkits 1.5.0C([C@@H]1[C@H]([C@@H]([C@H]([C@]2(O1)C(=O)NC(=S)N2)O)O)O)O
OpenEye OEToolkits 1.5.0C(C1C(C(C(C2(O1)C(=O)NC(=S)N2)O)O)O)O
FormulaC8 H12 N2 O6 S
Name(5S,7R,8S,9S,10R)-8,9,10-trihydroxy-7-(hydroxymethyl)-2-thioxo-6-oxa-1,3-diazaspiro[4.5]decan-4-one;
8,9,10-TRIHYDROXY-7-HYDROXYMETHYL-2-THIOXO-6-OXA-1,3-DIAZA-SPIRO[4.5]DECAN-4-ONE
ChEMBLCHEMBL489798
DrugBankDB02964
ZINCZINC000003931735
PDB chain1hlf Chain A Residue 998 [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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PDB1hlf Kinetic and crystallographic studies of glucopyranosylidene spirothiohydantoin binding to glycogen phosphorylase B
Resolution2.26 Å
Binding residue
(original residue number in PDB)		G135 L136 N284 H377 N484 E672 G675
Binding residue
(residue number reindexed from 1)		G123 L124 N272 H365 N472 E660 G663
Annotation score1
Binding affinityMOAD: Ki=2.3uM
PDBbind-CN: -logKd/Ki=5.64,Ki=2.3uM
BindingDB: Ki=5100nM
Enzymatic activity
Catalytic site (original residue number in PDB) H377 K568 R569 K574 T676 K680
Catalytic site (residue number reindexed from 1) H365 K556 R557 K562 T664 K668
Enzyme Commision number 2.4.1.1: glycogen phosphorylase.
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0004645 1,4-alpha-oligoglucan phosphorylase activity
GO:0008184 glycogen phosphorylase activity
GO:0016757 glycosyltransferase activity
GO:0030170 pyridoxal phosphate binding
Biological Process
GO:0005975 carbohydrate metabolic process
GO:0005977 glycogen metabolic process
GO:0005980 glycogen catabolic process
Cellular Component
GO:0005737 cytoplasm
GO:0098723 skeletal muscle myofibril

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:1hlf, PDBe:1hlf, PDBj:1hlf
PDBsum1hlf
PubMed11741774
UniProtP00489|PYGM_RABIT Glycogen phosphorylase, muscle form (Gene Name=PYGM)

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