Structure of PDB 2gj4 Chain A Binding Site BS02

Receptor Information
>2gj4 Chain A (length=803) 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
GAKWVDTQVVLAMPYDTPVPGYRNNVVNTMRLWSAKAPNGYIQAVLDRNL
AENISRVLYPNDNFFEGKELRLKQEYFVVAATLQDIIRRFKSNFDAFPDK
VAIQLNDTHPSLAIPELMRVLVDLERLDWDKAWEVTVKTCAYTNHTVLPE
ALERWPVHLLETLLPRHLQIIYEINQRFLNRVAAAFPGDVDRLRRMSLVE
EGAVKRINMAHLCIAGSHAVNGVARIHSEILKKTIFKDFYELEPHKFQNK
TNGITPRRWLVLCNPGLAEIIAERIGEEYISDLDQLRKLLSYVDDEAFIR
DVAKVKQENKLKFAAYLEREYKVHINPNSLFDVQVKRIHEYKRQLLNCLH
VITLYNRIKKEPNKFVVPRTVMIGGKAAPGYHMAKMIIKLITAIGDVVNH
DPVVGDRLRVIFLENYRVSLAEKVIPAADLSEQISTAGTEASGTGNMKFM
LNGALTIGTMDGANVEMAEEAGEENFFIFGMRVEDVDRLDQRGYNAQEYY
DRIPELRQIIEQLSSGFFSPKQPDLFKDIVNMLMHHDRFKVFADYEEYVK
CQERVSALYKNPREWTRMVIRNIATSGKFSSDRTIAQYAREIWGVEPSRQ
RLP
Ligand information
Ligand ID2TH
InChIInChI=1S/C16H13ClN2O2S/c17-13-7-9-6-12(19-16(9)22-13)15(21)18-11-5-8-3-1-2-4-10(8)14(11)20/h1-4,6-7,11,14,19-20H,5H2,(H,18,21)/t11-,14-/m1/s1
InChIKeyLRHOLHTVXXSIMG-BXUZGUMPSA-N
SMILES
SoftwareSMILES
CACTVS 3.341O[CH]1[CH](Cc2ccccc12)NC(=O)c3[nH]c4sc(Cl)cc4c3
CACTVS 3.341O[C@H]1[C@@H](Cc2ccccc12)NC(=O)c3[nH]c4sc(Cl)cc4c3
OpenEye OEToolkits 1.5.0c1ccc2c(c1)CC(C2O)NC(=O)c3cc4cc(sc4[nH]3)Cl
ACDLabs 10.04Clc2sc1nc(cc1c2)C(=O)NC4Cc3ccccc3C4O
OpenEye OEToolkits 1.5.0c1ccc2c(c1)C[C@H]([C@@H]2O)NC(=O)c3cc4cc(sc4[nH]3)Cl
FormulaC16 H13 Cl N2 O2 S
Name2-CHLORO-N-[(1R,2R)-1-HYDROXY-2,3-DIHYDRO-1H-INDEN-2-YL]-6H-THIENO[2,3-B]PYRROLE-5-CARBOXAMIDE
ChEMBLCHEMBL386015
DrugBankDB06986
ZINCZINC000034855089
PDB chain2gj4 Chain A Residue 949 [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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PDB2gj4 Novel thienopyrrole glycogen phosphorylase inhibitors: synthesis, in vitro SAR and crystallographic studies.
Resolution1.6 Å
Binding residue
(original residue number in PDB)		R60 W67 E190 K191
Binding residue
(residue number reindexed from 1)		R49 W56 E179 K180
Annotation score1
Binding affinityMOAD: ic50=319nM
PDBbind-CN: -logKd/Ki=6.50,IC50=319nM
Enzymatic activity
Catalytic site (original residue number in PDB) H377 K568 R569 K574 T676 K680
Catalytic site (residue number reindexed from 1) H345 K536 R537 K542 T644 K648
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

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:2gj4, PDBe:2gj4, PDBj:2gj4
PDBsum2gj4
PubMed16945526
UniProtP00489|PYGM_RABIT Glycogen phosphorylase, muscle form (Gene Name=PYGM)

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