Structure of PDB 3cuw Chain A Binding Site BS01

Receptor Information
>3cuw Chain A (length=813) 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
GAKWVDTQVVLAMPYDTPVPGYRNNVVNTMRLWSAKAPNDFNLNVGGYIQ
AVLDRNLAENISRVLYPNDNFFEGKELRLKQEYFVVAATLQDIIRRFKSS
TNFDAFPDKVAIQLNDTHPSLAIPELMRVLVDLERLDWDKAWEVTVKTCA
YTNHTVLPEALERWPVHLLETLLPRHLQIIYEINQRFLNRVAAAFPGDVD
RLRRMSLVEEGAVKRINMAHLCIAGSHAVNGVARIHSEILKKTIFKDFYE
LEPHKFQNKTNGITPRRWLVLCNPGLAEIIAERIGEEYISDLDQLRKLLS
YVDDEAFIRDVAKVKQENKLKFAAYLEREYKVHINPNSLFDVQVKRIHEY
KRQLLNCLHVITLYNRIKKEPNKFVVPRTVMIGGKAAPGYHMAKMIIKLI
TAIGDVVNHDPVVGDRLRVIFLENYRVSLAEKVIPAADLSEQISTAGTEA
SGTGNMKFMLNGALTIGTMDGANVEMAEEAGEENFFIFGMRVEDVDRLDQ
RGYNAQEYYDRIPELRQIIEQLSSGFFSPKQPDLFKDIVNMLMHHDRFKV
FADYEEYVKCQERVSALYKNPREWTRMVIRNIATSGKFSSDRTIAQYARE
IWGVEPSRQRLPA
Ligand information
Ligand ID445
InChIInChI=1S/C14H18N2O7/c17-6-8-9(18)10(19)11(20)14(23-8)16-13(22)12(21)15-7-4-2-1-3-5-7/h1-5,8-11,14,17-20H,6H2,(H,15,21)(H,16,22)/t8-,9-,10+,11-,14-/m1/s1
InChIKeyMWGDULHTYQLGFY-YNXVLUOKSA-N
SMILES
SoftwareSMILES
CACTVS 3.341OC[CH]1O[CH](NC(=O)C(=O)Nc2ccccc2)[CH](O)[CH](O)[CH]1O
OpenEye OEToolkits 1.5.0c1ccc(cc1)NC(=O)C(=O)N[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O
OpenEye OEToolkits 1.5.0c1ccc(cc1)NC(=O)C(=O)NC2C(C(C(C(O2)CO)O)O)O
CACTVS 3.341OC[C@H]1O[C@@H](NC(=O)C(=O)Nc2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O
ACDLabs 10.04O=C(NC1OC(C(O)C(O)C1O)CO)C(=O)Nc2ccccc2
FormulaC14 H18 N2 O7
NameN-[oxo(phenylamino)acetyl]-beta-D-glucopyranosylamine;
N-[oxo(phenylamino)acetyl]-beta-D-glucosylamine;
N-[oxo(phenylamino)acetyl]-D-glucosylamine;
N-[oxo(phenylamino)acetyl]-glucosylamine
ChEMBLCHEMBL1230224
DrugBank
ZINCZINC000039107802
PDB chain3cuw Chain A Residue 920 [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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PDB3cuw Tracking structure activity relationships of glycogen phosphorylase inhibitors: synthesis, kinetic and crystallographic evaluation of analogues of N-(-D-glucopyranosyl)-N'-oxamides
Resolution2.0 Å
Binding residue
(original residue number in PDB)		R60 W67 W189 E190 K191 P229
Binding residue
(residue number reindexed from 1)		R49 W56 W178 E179 K180 P218
Annotation score1
Binding affinityBindingDB: Ki=100000nM
Enzymatic activity
Catalytic site (original residue number in PDB) H377 K568 R569 K574 T676 K680
Catalytic site (residue number reindexed from 1) H354 K545 R546 K551 T653 K657
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:3cuw, PDBe:3cuw, PDBj:3cuw
PDBsum3cuw
PubMed
UniProtP00489|PYGM_RABIT Glycogen phosphorylase, muscle form (Gene Name=PYGM)

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