Structure of PDB 2qln Chain A Binding Site BS01

Receptor Information
>2qln 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 IDF59
InChIInChI=1S/C20H22N2O7/c23-10-14-15(24)16(25)17(26)19(29-14)22-20(28)21-18(27)13-8-6-12(7-9-13)11-4-2-1-3-5-11/h1-9,14-17,19,23-26H,10H2,(H2,21,22,27,28)/t14-,15-,16+,17-,19-/m1/s1
InChIKeyZINVIKWRSBKXJV-OGJJZOIMSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1ccc(cc1)c2ccc(cc2)C(=O)NC(=O)NC3C(C(C(C(O3)CO)O)O)O
OpenEye OEToolkits 1.5.0c1ccc(cc1)c2ccc(cc2)C(=O)NC(=O)N[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O
ACDLabs 10.04O=C(NC1OC(C(O)C(O)C1O)CO)NC(=O)c3ccc(c2ccccc2)cc3
CACTVS 3.341OC[CH]1O[CH](NC(=O)NC(=O)c2ccc(cc2)c3ccccc3)[CH](O)[CH](O)[CH]1O
CACTVS 3.341OC[C@H]1O[C@@H](NC(=O)NC(=O)c2ccc(cc2)c3ccccc3)[C@H](O)[C@@H](O)[C@@H]1O
FormulaC20 H22 N2 O7
NameN-[(biphenyl-4-ylcarbonyl)carbamoyl]-beta-D-glucopyranosylamine
ChEMBLCHEMBL1232637
DrugBank
ZINCZINC000016052455
PDB chain2qln 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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PDB2qln N-(4-substituted-benzoyl)-N'-(beta-D-glucopyranosyl)ureas, inhibitors of glycogen phosphorylase: synthesis, kinetic and crystallographic evaluation
Resolution2.15 Å
Binding residue
(original residue number in PDB)		E88 G135 L136 N282 D283 R292 H341 H377 E385 N484 E672 S674 G675
Binding residue
(residue number reindexed from 1)		E77 G124 L125 N265 D266 R275 H315 H351 E359 N458 E646 S648 G649
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=5.43,Ki=3.7uM
BindingDB: Ki=3700nM
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

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:2qln, PDBe:2qln, PDBj:2qln
PDBsum2qln
PubMed
UniProtP00489|PYGM_RABIT Glycogen phosphorylase, muscle form (Gene Name=PYGM)

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