Structure of PDB 2qrp Chain A Binding Site BS01

Receptor Information
>2qrp Chain A (length=811) Species: 9986 (Oryctolagus cuniculus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RKQISVRGLAGVENVTELKKNFNRHLHFTLVKDRNVATPRDYYFALAHTV
RDHLVGRWIRTQQHYYEKDPKRIYYLSLEFYMGRTLQNTMVNLALENACD
EATYQLGLDMEELEEIEEDAGLGNGGLGRLAACFLDSMATLGLAAYGYGI
RYEFGIFNQKICGGWQMEEADDWLRYGNPWEKARPEFTLPVHFYGRVEHT
SQGAKWVDTQVVLAMPYDTPVPGYRNNVVNTMRLWSAKAPNDNVGGYIQA
VLDRNLAENISRVLYPNDNFFEGKELRLKQEYFVVAATLQDIIRRFKSSK
NFDAFPDKVAIQLNDTHPSLAIPELMRVLVDLERLDWDKAWEVTVKTCAY
TNHTVLPEALERWPVHLLETLLPRHLQIIYEINQRFLNRVAAAFPGDVDR
LRRMSLVEEGAVKRINMAHLCIAGSHAVNGVARIHSEILKKTIFKDFYEL
EPHKFQNKTNGITPRRWLVLCNPGLAEIIAERIGEEYISDLDQLRKLLSY
VDDEAFIRDVAKVKQENKLKFAAYLEREYKVHINPNSLFDVQVKRIHEYK
RQLLNCLHVITLYNRIKKEPNKFVVPRTVMIGGKAAPGYHMAKMIIKLIT
AIGDVVNHDPVVGDRLRVIFLENYRVSLAEKVIPAADLSEQISTAGTEAS
GTGNMKFMLNGALTIGTMDGANVEMAEEAGEENFFIFGMRVEDVDRLDQR
GYNAQEYYDRIPELRQIIEQLSSGFFSPKQPDLFKDIVNMLMHHDRFKVF
ADYEEYVKCQERVSALYKNPREWTRMVIRNIATSGKFSSDRTIAQYAREI
WGVEPSRQRLP
Ligand information
Ligand IDS06
InChIInChI=1S/C18H21NO6/c20-9-14-15(21)16(22)17(23)18(24-14)8-13(19-25-18)12-6-5-10-3-1-2-4-11(10)7-12/h1-7,13-17,19-23H,8-9H2/t13-,14+,15+,16-,17+,18+/m0/s1
InChIKeyZCJBDRSKHARECB-PYTCMNEWSA-N
SMILES
SoftwareSMILES
CACTVS 3.341OC[C@H]1O[C@@]2(C[C@H](NO2)c3ccc4ccccc4c3)[C@H](O)[C@@H](O)[C@@H]1O
CACTVS 3.341OC[CH]1O[C]2(C[CH](NO2)c3ccc4ccccc4c3)[CH](O)[CH](O)[CH]1O
ACDLabs 10.04O1C(C(O)C(O)C(O)C14ONC(c3cc2ccccc2cc3)C4)CO
OpenEye OEToolkits 1.5.0c1ccc2cc(ccc2c1)C3CC4(C(C(C(C(O4)CO)O)O)O)ON3
OpenEye OEToolkits 1.5.0c1ccc2cc(ccc2c1)C3C[C@]4([C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)ON3
FormulaC18 H21 N O6
Name(3S,5R,7R,8S,9S,10R)-7-(hydroxymethyl)-3-(2-naphthyl)-1,6-dioxa-2-azaspiro[4.5]decane-8,9,10-triol;
(1R)-3'-(2-naphthyl)-spiro[1,5-anhydro-D-glucitol-1,5'-isoxazoline]
ChEMBL
DrugBankDB08500
ZINCZINC000038965477
PDB chain2qrp 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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PDB2qrp Glucose-based spiro-isoxazolines: a new family of potent glycogen phosphorylase inhibitors.
Resolution1.86 Å
Binding residue
(original residue number in PDB)		L136 N282 N284 F285 H341 H377 A383 V455 N484 E672 S674 G675
Binding residue
(residue number reindexed from 1)		L127 N267 N269 F270 H317 H353 A359 V431 N460 E648 S650 G651
Annotation score1
Binding affinityMOAD: Ki=0.63uM
PDBbind-CN: -logKd/Ki=6.20,Ki=0.63uM
Enzymatic activity
Catalytic site (original residue number in PDB) H377 K568 R569 K574 T676 K680
Catalytic site (residue number reindexed from 1) H353 K544 R545 K550 T652 K656
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:2qrp, PDBe:2qrp, PDBj:2qrp
PDBsum2qrp
PubMed19781947
UniProtP00489|PYGM_RABIT Glycogen phosphorylase, muscle form (Gene Name=PYGM)

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