Structure of PDB 3cuv Chain A Binding Site BS01

Receptor Information
>3cuv Chain A (length=812) Species: 9986 (Oryctolagus cuniculus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KRKQISVRGLAGVENVTELKKNFNRHLHFTLVKDRNVATPRDYYFALAHT
VRDHLVGRWIRTQQHYYEKDPKRIYYLSLEFYMGRTLQNTMVNLALENAC
DEATYQLGLDMEELEEIEEDAGLGNGGLGRLAACFLDSMATLGLAAYGYG
IRYEFGIFNQKICGGWQMEEADDWLRYGNPWEKARPEFTLPVHFYGRVEH
TSQGAKWVDTQVVLAMPYDTPVPGYRNNVVNTMRLWSAKAPNDNVGGYIQ
AVLDRNLAENISRVLYPNDNFFEGKELRLKQEYFVVAATLQDIIRRFKSS
KNFDAFPDKVAIQLNDTHPSLAIPELMRVLVDLERLDWDKAWEVTVKTCA
YTNHTVLPEALERWPVHLLETLLPRHLQIIYEINQRFLNRVAAAFPGDVD
RLRRMSLVEEGAVKRINMAHLCIAGSHAVNGVARIHSEILKKTIFKDFYE
LEPHKFQNKTNGITPRRWLVLCNPGLAEIIAERIGEEYISDLDQLRKLLS
YVDDEAFIRDVAKVKQENKLKFAAYLEREYKVHINPNSLFDVQVKRIHEY
KRQLLNCLHVITLYNRIKKEPNKFVVPRTVMIGGKAAPGYHMAKMIIKLI
TAIGDVVNHDPVVGDRLRVIFLENYRVSLAEKVIPAADLSEQISTAGTEA
SGTGNMKFMLNGALTIGTMDGANVEMAEEAGEENFFIFGMRVEDVDRLDQ
RGYNAQEYYDRIPELRQIIEQLSSGFFSPKQPDLFKDIVNMLMHHDRFKV
FADYEEYVKCQERVSALYKNPREWTRMVIRNIATSGKFSSDRTIAQYARE
IWGVEPSRQRLP
Ligand information
Ligand ID475
InChIInChI=1S/C13H17N3O7/c17-5-6-8(18)9(19)10(20)13(23-6)16-12(22)11(21)15-7-3-1-2-4-14-7/h1-4,6,8-10,13,17-20H,5H2,(H,16,22)(H,14,15,21)/t6-,8-,9+,10-,13-/m1/s1
InChIKeyXWDCGBAAIPNJDU-ODYQSLDMSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1ccnc(c1)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)Nc2ccccn2)[C@H](O)[C@@H](O)[C@@H]1O
ACDLabs 10.04O=C(NC1OC(C(O)C(O)C1O)CO)C(=O)Nc2ncccc2
OpenEye OEToolkits 1.5.0c1ccnc(c1)NC(=O)C(=O)N[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O
CACTVS 3.341OC[CH]1O[CH](NC(=O)C(=O)Nc2ccccn2)[CH](O)[CH](O)[CH]1O
FormulaC13 H17 N3 O7
NameN-[oxo(pyridin-2-ylamino)acetyl]-beta-D-glucopyranosylamine;
N-[oxo(pyridin-2-ylamino)acetyl]-beta-D-glucosylamine;
N-[oxo(pyridin-2-ylamino)acetyl]-D-glucosylamine;
N-[oxo(pyridin-2-ylamino)acetyl]-glucosylamine
ChEMBLCHEMBL1230240
DrugBank
ZINCZINC000039107527
PDB chain3cuv 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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PDB3cuv Tracking structure activity relationships of glycogen phosphorylase inhibitors: synthesis, kinetic and crystallographic evaluation of analogues of N-(-D-glucopyranosyl)-N'-oxamides
Resolution1.93 Å
Binding residue
(original residue number in PDB)		G135 L136 N282 N284 F285 H377 V455 N484 E672 A673 S674 G675
Binding residue
(residue number reindexed from 1)		G127 L128 N268 N270 F271 H354 V432 N461 E649 A650 S651 G652
Annotation score1
Binding affinityBindingDB: Ki=230000nM
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:3cuv, PDBe:3cuv, PDBj:3cuv
PDBsum3cuv
PubMed
UniProtP00489|PYGM_RABIT Glycogen phosphorylase, muscle form (Gene Name=PYGM)

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