Structure of PDB 1a8i Chain A Binding Site BS01

Receptor Information
>1a8i Chain A (length=813) Species: 9986 (Oryctolagus cuniculus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QEKRKQISVRGLAGVENVTELKKNFNRHLHFTLVKDRNVATPRDYYFALA
HTVRDHLVGRWIRTQQHYYEKDPKRIYYLSLEFYMGRTLQNTMVNLALEN
ACDEATYQLGLDMEELEEIEEDAGLGNGGLGRLAACFLDSMATLGLAAYG
YGIRYEFGIFNQKICGGWQMEEADDWLRYGNPWEKARPEFTLPVHFYGRV
EHTSQGAKWVDTQVVLAMPYDTPVPGYRNNVVNTMRLWSAKAPNGYIQAV
LDRNLAENISRVLYPNDNFFEGKELRLKQEYFVVAATLQDIIRRFKSSKF
RTNFDAFPDKVAIQLNDTHPSLAIPELMRVLVDLERLDWDKAWEVTVKTC
AYTNHTVIPEALERWPVHLLETLLPRHLQIIYEINQRFLNRVAAAFPGDV
DRLRRMSLVEEGAVKRINMAHLCIAGSHAVNGVARIHSEILKKTIFKDFY
ELEPHKFQNKTNGITPRRWLVLCNPGLAEIIAERIGEEYISDLDQLRKLL
SYVDDEAFIRDVAKVKQENKLKFAAYLEREYKVHINPNSLFDVQVKRIHE
YKRQLLNCLHVITLYNRIKKEPNKFVVPRTVMIGGKAAPGYHMAKMIIKL
ITAIGDVVNHDPVVGDRLRVIFLENYRVSLAEKVIPAADLSEQISTAGTE
ASGTGNMKFMLNGALTIGTMDGANVEMAEEAGEENFFIFGMRVEDVDRLD
QRGYNAQEYYDRIPELRQIIEQLSSGFFSPKQPDLFKDIVNMLMHHDRFK
VFADYEEYVKCQERVSALYKNPREWTRMVIRNIATSGKFSSDRTIAQYAR
EIWGVEPSRQRLP
Ligand information
Ligand IDGLS
InChIInChI=1S/C8H12N2O7/c11-1-2-3(12)4(13)5(14)8(17-2)6(15)9-7(16)10-8/h2-5,11-14H,1H2,(H2,9,10,15,16)/t2-,3-,4+,5-,8+/m1/s1
InChIKeyQRXBDPYWCAAAAI-WWHASAIZSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0C([C@@H]1[C@H]([C@@H]([C@H]([C@]2(O1)C(=O)NC(=O)N2)O)O)O)O
OpenEye OEToolkits 1.5.0C(C1C(C(C(C2(O1)C(=O)NC(=O)N2)O)O)O)O
CACTVS 3.341OC[CH]1O[C]2(NC(=O)NC2=O)[CH](O)[CH](O)[CH]1O
CACTVS 3.341OC[C@H]1O[C@@]2(NC(=O)NC2=O)[C@H](O)[C@@H](O)[C@@H]1O
ACDLabs 10.04O=C2NC(=O)NC21OC(C(O)C(O)C1O)CO
FormulaC8 H12 N2 O7
NameBETA-D-GLUCOPYRANOSE SPIROHYDANTOIN
ChEMBLCHEMBL510975
DrugBank
ZINCZINC000003833817
PDB chain1a8i 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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PDB1a8i The structure of a glycogen phosphorylase glucopyranose spirohydantoin complex at 1.8 A resolution and 100 K: the role of the water structure and its contribution to binding.
Resolution1.78 Å
Binding residue
(original residue number in PDB)		G135 L136 N284 H377 V455 N484 E672 S674 G675
Binding residue
(residue number reindexed from 1)		G129 L130 N268 H355 V433 N462 E650 S652 G653
Annotation score1
Binding affinityMOAD: Ki=3uM
PDBbind-CN: -logKd/Ki=5.52,Ki=3.0uM
BindingDB: Ki=3100nM,IC50=3100nM
Enzymatic activity
Catalytic site (original residue number in PDB) H377 K568 R569 K574 T676 K680
Catalytic site (residue number reindexed from 1) H355 K546 R547 K552 T654 K658
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:1a8i, PDBe:1a8i, PDBj:1a8i
PDBsum1a8i
PubMed9568898
UniProtP00489|PYGM_RABIT Glycogen phosphorylase, muscle form (Gene Name=PYGM)

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