Structure of PDB 2qn9 Chain A Binding Site BS02

Receptor Information
>2qn9 Chain A (length=807) 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
GAKWVDTQVVLAMPYDTPVPGYRNNVVNTMRLWSAKAPNDGYIQAVLDRN
LAENISRVLYPNDNFFEGKELRLKQEYFVVAATLQDIIRRFKSSTNFDAF
PDKVAIQLNDTHPSLAIPELMRVLVDLERLDWDKAWEVTVKTCAYTNHTV
IPEALERWPVHLLETLLPRHLQIIYEINQRFLNRVAAAFPGDVDRLRRMS
LVEEGAVKRINMAHLCIAGSHAVNGVARIHSEILKKTIFKDFYELEPHKF
QNKTNGITPRRWLVLCNPGLAEIIAERIGEEYISDLDQLRKLLSYVDDEA
FIRDVAKVKQENKLKFAAYLEREYKVHINPNSLFDVQVKRIHEYKRQLLN
CLHVITLYNRIKKEPNKFVVPRTVMIGGKAAPGYHMAKMIIKLITAIGDV
VNHDPVVGDRLRVIFLENYRVSLAEKVIPAADLSEQISTAGTEASGTGNM
KFMLNGALTIGTMDGANVEMAEEAGEENFFIFGMRVEDVDRLDQRGYNAQ
EYYDRIPELRQIIEQLSSGFFSPKQPDLFKDIVNMLMHHDRFKVFADYEE
YVKCQERVSALYKNPREWTRMVIRNIATSGKFSSDRTIAQYAREIWGVEP
SRQRLPA
Ligand information
Ligand IDNBX
InChIInChI=1S/C14H19N3O7/c15-7-3-1-6(2-4-7)12(22)16-14(23)17-13-11(21)10(20)9(19)8(5-18)24-13/h1-4,8-11,13,18-21H,5,15H2,(H2,16,17,22,23)/t8-,9-,10+,11-,13-/m1/s1
InChIKeyPVSVRIIRRQSFIR-BZNQNGANSA-N
SMILES
SoftwareSMILES
CACTVS 3.341Nc1ccc(cc1)C(=O)NC(=O)N[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O
OpenEye OEToolkits 1.5.0c1cc(ccc1C(=O)NC(=O)N[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)N
OpenEye OEToolkits 1.5.0c1cc(ccc1C(=O)NC(=O)NC2C(C(C(C(O2)CO)O)O)O)N
CACTVS 3.341Nc1ccc(cc1)C(=O)NC(=O)N[CH]2O[CH](CO)[CH](O)[CH](O)[CH]2O
ACDLabs 10.04O=C(NC1OC(C(O)C(O)C1O)CO)NC(=O)c2ccc(N)cc2
FormulaC14 H19 N3 O7
NameN-{[(4-aminophenyl)carbonyl]carbamoyl}-beta-D-glucopyranosylamine;
N-{[(4-aminophenyl)carbonyl]carbamoyl}-beta-D-glucosylamine;
N-{[(4-aminophenyl)carbonyl]carbamoyl}-D-glucosylamine;
N-{[(4-aminophenyl)carbonyl]carbamoyl}-glucosylamine
ChEMBLCHEMBL556336
DrugBank
ZINCZINC000038965470
PDB chain2qn9 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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PDB2qn9 N-(4-substituted-benzoyl)-N'-(beta-D-glucopyranosyl)ureas, inhibitors of glycogen phosphorylase: synthesis, kinetic and crystallographic evaluation
Resolution2.0 Å
Binding residue
(original residue number in PDB)		G135 L136 D283 H341 H377 N484 E672 A673 S674 G675
Binding residue
(residue number reindexed from 1)		G124 L125 D263 H312 H348 N455 E643 A644 S645 G646
Annotation score1
Binding affinityBindingDB: Ki=6000nM
Enzymatic activity
Catalytic site (original residue number in PDB) H377 K568 R569 K574 T676 K680
Catalytic site (residue number reindexed from 1) H348 K539 R540 K545 T647 K651
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:2qn9, PDBe:2qn9, PDBj:2qn9
PDBsum2qn9
PubMed
UniProtP00489|PYGM_RABIT Glycogen phosphorylase, muscle form (Gene Name=PYGM)

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