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Structure of PDB 1jg2 Chain A Binding Site BS01

Receptor Information
>1jg2 Chain A (length=215) Species: 2261 (Pyrococcus furiosus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EKELYEKWMRTVEMLKAEGIIRSKEVERAFLKYPRYLSVEDKYKKYAHID
EPLPIPAGQTVSAPHMVAIMLEIANLKPGMNILEVGTGSGWNAALISEIV
KTDVYTIERIPELVEFAKRNLERAGVKNVHVILGDGSKGFPPKAPYDVII
VTAGAPKIPEPLIEQLKIGGKLIIPVGSYHLWQELLEVRKTKDGIKIKNH
GGVAFVPLIGEYGWK
Ligand information
Ligand IDADN
InChIInChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1
InChIKeyOIRDTQYFTABQOQ-KQYNXXCUSA-N
SMILES
SoftwareSMILES
CACTVS 3.341Nc1ncnc2n(cnc12)[CH]3O[CH](CO)[CH](O)[CH]3O
ACDLabs 10.04n2c1c(ncnc1n(c2)C3OC(C(O)C3O)CO)N
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)CO)O)O)N
FormulaC10 H13 N5 O4
NameADENOSINE
ChEMBLCHEMBL477
DrugBankDB00640
ZINCZINC000002169830
PDB chain1jg2 Chain A Residue 500 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1jg2 Crystal structure of a protein repair methyltransferase from Pyrococcus furiosus with its L-isoaspartyl peptide substrate.
Resolution1.5 Å
Binding residue
(original residue number in PDB)		Q72 G99 I120 E121 R122 I123 G147 G149 T165 L221 I222
Binding residue
(residue number reindexed from 1)		Q59 G86 I107 E108 R109 I110 G134 G136 T152 L208 I209
Annotation score2
Enzymatic activity
Catalytic site (original residue number in PDB) S75
Catalytic site (residue number reindexed from 1) S62
Enzyme Commision number 2.1.1.77: protein-L-isoaspartate(D-aspartate) O-methyltransferase.
Gene Ontology
Molecular Function
GO:0004719 protein-L-isoaspartate (D-aspartate) O-methyltransferase activity
GO:0008168 methyltransferase activity
GO:0016740 transferase activity
Biological Process
GO:0030091 protein repair
GO:0032259 methylation
GO:0036211 protein modification process
Cellular Component
GO:0005737 cytoplasm

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:1jg2, PDBe:1jg2, PDBj:1jg2
PDBsum1jg2
PubMed11700066
UniProtQ8TZR3|PIMT_PYRFU Protein-L-isoaspartate O-methyltransferase (Gene Name=pcm)

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