Structure of PDB 2g9q Chain A Binding Site BS03

Receptor Information
>2g9q Chain A (length=804) 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
GAKWVDTQVVLAMPYDTPVPGYRNNVVNTMRLWSAKAPNDFGYIQAVLDR
NLAENISRVLYPFEGKELRLKQEYFVVAATLQDIIRRFKSSTNFDAFPDK
VAIQLNDTHPSLAIPELMRVLVDLERLDWDKAWEVTVKTCAYTNHTVLPE
ALERWPVHLLETLLPRHLQIIYEINQRFLNRVAAAFPGDVDRLRRMSLVE
EGAVKRINMAHLCIAGSHAVNGVARIHSEILKKTIFKDFYELEPHKFQNK
TNGITPRRWLVLCNPGLAEIIAERIGEEYISDLDQLRKLLSYVDDEAFIR
DVAKVKQENKLKFAAYLEREYKVHINPNSLFDVQVKRIHEYKRQLLNCLH
VITLYNRIKKEPNKFVVPRTVMIGGKAAPGYHMAKMIIKLITAIGDVVNH
DPVVGDRLRVIFLENYRVSLAEKVIPAADLSEQISTAGTEASGTGNMKFM
LNGALTIGTMDGANVEMAEEAGEENFFIFGMRVEDVDRLDQRGYNAQEYY
DRIPELRQIIEQLSSGFFSPKQPDLFKDIVNMLMHHDRFKVFADYEEYVK
CQERVSALYKNPREWTRMVIRNIATSGKFSSDRTIAQYAREIWGVEPSRQ
RLPA
Ligand information
Ligand ID1AB
InChIInChI=1S/C5H11NO3/c7-2-3-5(9)4(8)1-6-3/h3-9H,1-2H2/t3-,4-,5-/m1/s1
InChIKeyOQEBIHBLFRADNM-UOWFLXDJSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0C1[C@H]([C@@H]([C@H](N1)CO)O)O
OpenEye OEToolkits 1.5.0C1C(C(C(N1)CO)O)O
CACTVS 3.341OC[C@H]1NC[C@@H](O)[C@@H]1O
ACDLabs 10.04OCC1NCC(O)C1O
CACTVS 3.341OC[CH]1NC[CH](O)[CH]1O
FormulaC5 H11 N O3
Name1,4-DIDEOXY-1,4-IMINO-D-ARABINITOL
ChEMBLCHEMBL80254
DrugBank
ZINCZINC000001492250
PDB chain2g9q Chain A Residue 998 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2g9q Iminosugars as potential inhibitors of glycogenolysis: structural insights into the molecular basis of glycogen phosphorylase inhibition.
Resolution2.5 Å
Binding residue
(original residue number in PDB)		H377 N484 E672 A673 S674 G675
Binding residue
(residue number reindexed from 1)		H345 N452 E640 A641 S642 G643
Annotation score1
Binding affinityMOAD: ic50=0.84uM
PDBbind-CN: -logKd/Ki=6.40,Ki=0.4uM
BindingDB: Ki=400nM
Enzymatic activity
Catalytic site (original residue number in PDB) H377 K568 R569 K574 T676 K680
Catalytic site (residue number reindexed from 1) H345 K536 R537 K542 T644 K648
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:2g9q, PDBe:2g9q, PDBj:2g9q
PDBsum2g9q
PubMed16970395
UniProtP00489|PYGM_RABIT Glycogen phosphorylase, muscle form (Gene Name=PYGM)

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