Structure of PDB 1ww2 Chain A Binding Site BS01

Receptor Information
>1ww2 Chain A (length=817) Species: 9986 (Oryctolagus cuniculus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QISVRGLAGVENVTELKKNFNRHLHFTLVKDRNVATPRDYYFALAHTVRD
HLVGRWIRTQQHYYEKDPKRIYYLSLEFYMGRTLQNTMVNLALENACDEA
TYQLGLDMEELEEIEEDAGLGNGGLGRLAACFLDSMATLGLAAYGYGIRY
EFGIFNQKICGGWQMEEADDWLRYGNPWEKARPEFTLPVHFYGRVEHTSQ
GAKWVDTQVVLAMPYDTPVPGYRNNVVNTMRLWSAKAPNDFNLKDFNVGG
YIQAVLDRNLAENISRVLYPNDNFFEGKELRLKQEYFVVAATLQDIIRRF
KSSTNFDAFPDKVAIQLNDTHPSLAIPELMRVLVDLERLDWDKAWEVTVK
TCAYTNHTVIPEALERWPVHLLETLLPRHLQIIYEINQRFLNRVAAAFPG
DVDRLRRMSLVEEGAVKRINMAHLCIAGSHAVNGVARIHSEILKKTIFKD
FYELEPHKFQNKTNGITPRRWLVLCNPGLAEIIAERIGEEYISDLDQLRK
LLSYVDDEAFIRDVAKVKQENKLKFAAYLEREYKVHINPNSLFDVQVKRI
HEYKRQLLNCLHVITLYNRIKKEPNKFVVPRTVMIGGKAAPGYHMAKMII
KLITAIGDVVNHDPVVGDRLRVIFLENYRVSLAEKVIPAADLSEQISTAG
TEASGTGNMKFMLNGALTIGTMDGANVEMAEEAGEENFFIFGMRVEDVDR
LDQRGYNAQEYYDRIPELRQIIEQLSSGFFSPKQPDLFKDIVNMLMHHDR
FKVFADYEEYVKCQERVSALYKNPREWTRMVIRNIATSGKFSSDRTIAQY
AREIWGVEPSRQRLPAP
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 chain1ww2 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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PDB1ww2 Crystallographic studies on two bioisosteric analogues, N-acetyl-beta-d-glucopyranosylamine and N-trifluoroacetyl-beta-d-glucopyranosylamine, potent inhibitors of muscle glycogen phosphorylase
Resolution1.9 Å
Binding residue
(original residue number in PDB)		N284 H377 N484 E672 G675
Binding residue
(residue number reindexed from 1)		N273 H357 N464 E652 G655
Annotation score1
Binding affinityMOAD: Ki=32uM
BindingDB: Ki=32000nM
Enzymatic activity
Catalytic site (original residue number in PDB) H377 K568 R569 K574 T676 K680
Catalytic site (residue number reindexed from 1) H357 K548 R549 K554 T656 K660
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

View graph for
Molecular Function
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Biological Process
View graph for
Cellular Component
External links
PDB RCSB:1ww2, PDBe:1ww2, PDBj:1ww2
PDBsum1ww2
PubMed16213146
UniProtP00489|PYGM_RABIT Glycogen phosphorylase, muscle form (Gene Name=PYGM)

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