Structure of PDB 6u77 Chain A Binding Site BS02

Receptor Information
>6u77 Chain A (length=638) Species: 559292 (Saccharomyces cerevisiae S288C) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SRDLQNHLLFETATEVANRVGGIYSVLKSKAPITVAQYKDHYHLIGPLNK
ATYQNEVDILDWKKPEAFSDEMRPVQHALQTMESRGVHFVYGRWLIEGAP
KVILFDLDSVRGYSNEWKGDLWSLVGIPSPENDFETNDAILLGYTVAWFL
GEVAHLDSQHAIVAHFHEWLAGVALPLCRKRRIDVVTIFTTHATLLGRYL
CASGSFDFYNCLESVDVDHEAGRFGIYHRYCIERAAAHSADVFTTVSQIT
AFEAEHLLKRKPDGILPNGLNVIKFQAFHEFQNLHALKKEKINDFVRGHF
HGCFDFDLDNTLYFFIAGRYEYKNKGADMFIEALARLNYRLKVSGSKKTV
VAFIVMPAKNNSFTVEALKGQAEVRALENTVHEVTTSIGKRIFDHAIRYP
HNGLTTELPTDLGELLKSSDKVMLKRRILALRRPEGQLPPIVTHNMVDDA
NDLILNKIRQVQLFNSPSDRVKMIFHPEFLNANNPILGLDYDEFVRGCHL
GVFPSYYEPWGYTPAECTVMGVPSITTNVSGFGSYMEDLIETNQAKDYGI
YIVDRRFKAPDESVEQLVDYMEEFVKKTRRQRINQRNRTERLSDLLDWKR
MGLEYVKARQLALRRGYPDQFRELVGEELNDSNMDALA
Ligand information
Ligand IDVMC
InChIInChI=1S/C23H27N3O2/c1-25-13-6-9-19(25)12-14-26-16-24-22(17-7-4-3-5-8-17)23(26)18-10-11-20(27)21(15-18)28-2/h3-5,7-8,10-11,15-16,19,27H,6,9,12-14H2,1-2H3/t19-/m0/s1
InChIKeyYGPHAIXUDLLWHC-IBGZPJMESA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CN1CCC[C@H]1CCn2cnc(c2c3ccc(c(c3)OC)O)c4ccccc4
CACTVS 3.385COc1cc(ccc1O)c2n(CC[C@@H]3CCCN3C)cnc2c4ccccc4
CACTVS 3.385COc1cc(ccc1O)c2n(CC[CH]3CCCN3C)cnc2c4ccccc4
OpenEye OEToolkits 2.0.7CN1CCCC1CCn2cnc(c2c3ccc(c(c3)OC)O)c4ccccc4
ACDLabs 12.01Oc1c(OC)cc(cc1)c2n(cnc2c3ccccc3)CCC4N(CCC4)C
FormulaC23 H27 N3 O2
Name2-methoxy-4-(1-{2-[(2S)-1-methylpyrrolidin-2-yl]ethyl}-4-phenyl-1H-imidazol-5-yl)phenol
ChEMBL
DrugBank
ZINCZINC000065536492
PDB chain6u77 Chain A Residue 902 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6u77 Discovery and Development of Small-Molecule Inhibitors of Glycogen Synthase.
Resolution2.85 Å
Binding residue
(original residue number in PDB)		G319 R320 F480 Y492 T514 E517
Binding residue
(residue number reindexed from 1)		G318 R319 F479 Y491 T513 E516
Annotation score1
Enzymatic activity
Enzyme Commision number 2.4.1.11: glycogen(starch) synthase.
Gene Ontology
Molecular Function
GO:0004373 alpha-1,4-glucan glucosyltransferase (UDP-glucose donor) activity
GO:0005515 protein binding
GO:0016757 glycosyltransferase activity
GO:0042802 identical protein binding
GO:2001069 glycogen binding
Biological Process
GO:0005978 glycogen biosynthetic process
Cellular Component
GO:0005634 nucleus
GO:0005737 cytoplasm
GO:0042587 glycogen granule

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:6u77, PDBe:6u77, PDBj:6u77
PDBsum6u77
PubMed32134266
UniProtP27472|GYS2_YEAST Glycogen [starch] synthase isoform 2 (Gene Name=GSY2)

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