Structure of PDB 1jg1 Chain A Binding Site BS01

Receptor Information
>1jg1 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 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 chain1jg1 Chain A Residue 500 [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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PDB1jg1 Crystal structure of a protein repair methyltransferase from Pyrococcus furiosus with its L-isoaspartyl peptide substrate.
Resolution1.2 Å
Binding residue
(original residue number in PDB)		Q72 T73 G99 T100 G101 S102 N105 I120 E121 R122 I123 G147 G149 T165 L221 I222
Binding residue
(residue number reindexed from 1)		Q59 T60 G86 T87 G88 S89 N92 I107 E108 R109 I110 G134 G136 T152 L208 I209
Annotation score5
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:1jg1, PDBe:1jg1, PDBj:1jg1
PDBsum1jg1
PubMed11700066
UniProtQ8TZR3|PIMT_PYRFU Protein-L-isoaspartate O-methyltransferase (Gene Name=pcm)

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