Structure of PDB 2qrm Chain A Binding Site BS01

Receptor Information
>2qrm Chain A (length=810) 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
GAKWVDTQVVLAMPYDTPVPGYRNNVVNTMRLWSAKAPNDFNLGYIQAVL
DRNLAENISRVLYPNDNFFEGKELRLKQEYFVVAATLQDIIRRFKSSTNF
DAFPDKVAIQLNDTHPSLAIPELMRVLVDLERLDWDKAWEVTVKTCAYTN
HTVLPEALERWPVHLLETLLPRHLQIIYEINQRFLNRVAAAFPGDVDRLR
RMSLVEEGAVKRINMAHLCIAGSHAVNGVARIHSEILKKTIFKDFYELEP
HKFQNKTNGITPRRWLVLCNPGLAEIIAERIGEEYISDLDQLRKLLSYVD
DEAFIRDVAKVKQENKLKFAAYLEREYKVHINPNSLFDVQVKRIHEYKRQ
LLNCLHVITLYNRIKKEPNKFVVPRTVMIGGKAAPGYHMAKMIIKLITAI
GDVVNHDPVVGDRLRVIFLENYRVSLAEKVIPAADLSEQISTAGTEASGT
GNMKFMLNGALTIGTMDGANVEMAEEAGEENFFIFGMRVEDVDRLDQRGY
NAQEYYDRIPELRQIIEQLSSGFFSPKQPDLFKDIVNMLMHHDRFKVFAD
YEEYVKCQERVSALYKNPREWTRMVIRNIATSGKFSSDRTIAQYAREIWG
VEPSRQRLPA
Ligand information
Ligand IDM09
InChIInChI=1S/C14H18N2O8/c17-6-10-11(18)12(19)13(20)14(23-10)5-9(15-24-14)7-1-3-8(4-2-7)16(21)22/h1-4,9-13,15,17-20H,5-6H2/t9-,10+,11+,12-,13+,14+/m0/s1
InChIKeyFYUHHVCQKVTVLN-GMDXDWKASA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1cc(ccc1C2C[C@]3([C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)ON2)[N+](=O)[O-]
ACDLabs 10.04[O-][N+](=O)c1ccc(cc1)C3NOC2(OC(C(O)C(O)C2O)CO)C3
OpenEye OEToolkits 1.5.0c1cc(ccc1C2CC3(C(C(C(C(O3)CO)O)O)O)ON2)[N+](=O)[O-]
CACTVS 3.341OC[CH]1O[C]2(C[CH](NO2)c3ccc(cc3)[N+]([O-])=O)[CH](O)[CH](O)[CH]1O
CACTVS 3.341OC[C@H]1O[C@@]2(C[C@H](NO2)c3ccc(cc3)[N+]([O-])=O)[C@H](O)[C@@H](O)[C@@H]1O
FormulaC14 H18 N2 O8
Name(3S,5R,7R,8S,9S,10R)-7-(hydroxymethyl)-3-(4-nitrophenyl)-1,6-dioxa-2-azaspiro[4.5]decane-8,9,10-triol;
(1R)-3'-(4-nitrophenyl)-spiro[1,5-anhydro-D-glucitol-1,5'-isoxazoline]
ChEMBL
DrugBank
ZINCZINC000038965472
PDB chain2qrm 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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PDB2qrm Glucose-based spiro-isoxazolines: a new family of potent glycogen phosphorylase inhibitors.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		L136 N284 H341 H377 N484 E672 S674 G675
Binding residue
(residue number reindexed from 1)		L125 N267 H315 H351 N458 E646 S648 G649
Annotation score1
Binding affinityMOAD: Ki=92.5uM
PDBbind-CN: -logKd/Ki=4.03,Ki=92.5uM
Enzymatic activity
Catalytic site (original residue number in PDB) H377 K568 R569 K574 T676 K680
Catalytic site (residue number reindexed from 1) H351 K542 R543 K548 T650 K654
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
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:2qrm, PDBe:2qrm, PDBj:2qrm
PDBsum2qrm
PubMed19781947
UniProtP00489|PYGM_RABIT Glycogen phosphorylase, muscle form (Gene Name=PYGM)

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