Structure of PDB 1rje Chain B Binding Site BS01

Receptor Information
>1rje Chain B (length=329) Species: 4932 (Saccharomyces cerevisiae) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ERIIQQTDYDALSCKLAAISVGYLPSSGLQRLSVDLSKKYTEWHRSYLIT
LKKFSRRAFGKVDKAMRSSFPVMNYGTYLRTVGIDAAILEFLVANEKVQV
VNLGCGSDLRMLPLLQMFPHLAYVDIDYNESVELKNSILRESEILRISLG
LSKEDTAKSPFLIDQGRYKLAACDLNDITETTRLLDVCTKREIPTIVISE
CLLCYMHNNESQLLINTIMSKFSHGLWISYDPIGGSQPNDRFGAIMQSNL
KESRNLEMPTLMTYNSKEKYASRWSAAPNVIVNDMWEIFNAQIPESERKR
LRSLQFLDELEELKVMQTHYILMKAQWHH
Ligand information
Ligand IDSAH
InChIInChI=1S/C14H20N6O5S/c15-6(14(23)24)1-2-26-3-7-9(21)10(22)13(25-7)20-5-19-8-11(16)17-4-18-12(8)20/h4-7,9-10,13,21-22H,1-3,15H2,(H,23,24)(H2,16,17,18)/t6-,7+,9+,10+,13+/m0/s1
InChIKeyZJUKTBDSGOFHSH-WFMPWKQPSA-N
SMILES
SoftwareSMILES
CACTVS 3.341N[CH](CCSC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23)C(O)=O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)CSCCC(C(=O)O)N)O)O)N
CACTVS 3.341N[C@@H](CCSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23)C(O)=O
ACDLabs 10.04O=C(O)C(N)CCSCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CSCC[C@@H](C(=O)O)N)O)O)N
FormulaC14 H20 N6 O5 S
NameS-ADENOSYL-L-HOMOCYSTEINE
ChEMBLCHEMBL418052
DrugBankDB01752
ZINCZINC000004228232
PDB chain1rje Chain B Residue 2002 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1rje Structure of protein phosphatase methyltransferase 1 (PPM1), a leucine carboxyl methyltransferase involved in the regulation of protein phosphatase 2A activity.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		I5 T8 D9 G105 C106 D128 Y129 N177 E201 C202 L203
Binding residue
(residue number reindexed from 1)		I4 T7 D8 G104 C105 D127 Y128 N176 E200 C201 L202
Annotation score5
Enzymatic activity
Enzyme Commision number 2.1.1.233: [phosphatase 2A protein]-leucine-carboxy methyltransferase.
Gene Ontology
Molecular Function
GO:0008168 methyltransferase activity
GO:0018423 protein C-terminal leucine carboxyl O-methyltransferase activity
Biological Process
GO:0010506 regulation of autophagy
GO:0032259 methylation
GO:0065003 protein-containing complex assembly
Cellular Component
GO:0005575 cellular_component

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:1rje, PDBe:1rje, PDBj:1rje
PDBsum1rje
PubMed14660564
UniProtQ04081|LCMT1_YEAST Leucine carboxyl methyltransferase 1 (Gene Name=PPM1)

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