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BioLiP

Structure of PDB 1kti Chain A Binding Site BS01

Receptor Information
>1kti Chain A (length=805) Species: 9986 (Oryctolagus cuniculus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ISVRGLAGVENVTELKKNFNRHLHFTLVKDRNVATPRDYYFALAHTVRDH
LVGRWIRTQQHYYEKDPKRIYYLSLEFYMGRTLQNTMVNLALENACDEAT
YQLGLDMEELEEIEEDAGLGNGGLGRLAACFLDSMATLGLAAYGYGIRYE
FGIFNQKICGGWQMEEADDWLRYGNPWEKARPEFTLPVHFYGRVEHTSQG
AKWVDTQVVLAMPYDTPVPGYRNNVVNTMRLWSAKAPNDGYIQAVLDRNL
AENISRVLYPNDNFFEGKELRLKQEYFVVAATLQDIIRRFKSSNFDAFPD
KVAIQLNDTHPSLAIPELMRVLVDLERLDWDKAWEVTVKTCAYTNHTVIP
EALERWPVHLLETLLPRHLQIIYEINQRFLNRVAAAFPGDVDRLRRMSLV
EEGAVKRINMAHLCIAGSHAVNGVARIHSEILKKTIFKDFYELEPHKFQN
KTNGITPRRWLVLCNPGLAEIIAERIGEEYISDLDQLRKLLSYVDDEAFI
RDVAKVKQENKLKFAAYLEREYKVHINPNSLFDVQVKRIHEYKRQLLNCL
HVITLYNRIKKEPNKFVVPRTVMIGGKAAPGYHMAKMIIKLITAIGDVVN
HDPVVGDRLRVIFLENYRVSLAEKVIPAADLSEQISTAGTEASGTGNMKF
MLNGALTIGTMDGANVEMAEEAGEENFFIFGMRVEDVDRLDQRGYNAQEY
YDRIPELRQIIEQLSSGFFSPKQPDLFKDIVNMLMHHDRFKVFADYEEYV
KCQERVSALYKNPREWTRMVIRNIATSGKFSSDRTIAQYAREIWGVEPSR
QRLPA
Ligand information
Ligand IDAZC
InChIInChI=1S/C9H16N2O7/c1-3(13)10-9(17)11-8-7(16)6(15)5(14)4(2-12)18-8/h4-8,12,14-16H,2H2,1H3,(H2,10,11,13,17)/t4-,5-,6+,7-,8-/m1/s1
InChIKeyUQKBNLXZEGBQAF-JAJWTYFOSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(=O)NC(=O)N[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O
CACTVS 3.341CC(=O)NC(=O)N[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
ACDLabs 10.04O=C(NC1OC(C(O)C(O)C1O)CO)NC(=O)C
CACTVS 3.341CC(=O)NC(=O)N[CH]1O[CH](CO)[CH](O)[CH](O)[CH]1O
OpenEye OEToolkits 1.5.0CC(=O)NC(=O)NC1C(C(C(C(O1)CO)O)O)O
FormulaC9 H16 N2 O7
NameN-(acetylcarbamoyl)-beta-D-glucopyranosylamine;
N-ACETYL-N'-BETA-D-GLUCOPYRANOSYL UREA;
N-(acetylcarbamoyl)-beta-D-glucosylamine;
N-(acetylcarbamoyl)-D-glucosylamine;
N-(acetylcarbamoyl)-glucosylamine
ChEMBLCHEMBL443455
DrugBankDB03218
ZINCZINC000005855499
PDB chain1kti 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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PDB1kti Binding of N-acetyl-N'-beta-D-glucopyranosyl urea and N-benzoyl-N'-beta-D-glucopyranosyl urea to glycogen phosphorylase b: kinetic and crystallographic studies.
Resolution1.97 Å
Binding residue
(original residue number in PDB)		G135 L136 N284 H377 T378 N484 E672 S674 G675
Binding residue
(residue number reindexed from 1)		G123 L124 N263 H346 T347 N453 E641 S643 G644
Annotation score1
Binding affinityMOAD: Ki=370uM
PDBbind-CN: -logKd/Ki=3.43,Ki=370uM
BindingDB: Ki=305000nM
Enzymatic activity
Catalytic site (original residue number in PDB) H377 K568 R569 K574 T676 K680
Catalytic site (residue number reindexed from 1) H346 K537 R538 K543 T645 K649
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:1kti, PDBe:1kti, PDBj:1kti
PDBsum1kti
PubMed11895439
UniProtP00489|PYGM_RABIT Glycogen phosphorylase, muscle form (Gene Name=PYGM)

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