Structure of PDB 3lbf Chain B Binding Site BS01

Receptor Information
>3lbf Chain B (length=207) Species: 83333 (Escherichia coli K-12) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VSRRVQALLDQLRAQGIQDEQVLNALAAVPREKFVDEAFEQKAWDNIALP
IGQGQTISQPYMVARMTELLELTPQSRVLEIGTGSGYQTAILAHLVQHVC
SVERIKGLQWQARRRLKNLDLHNVSTRHGDGWQGWQARAPFDAIIVTAAP
PEIPTALMTQLDEGGILVLPVGEEHQYLKRVRRRGGEFIIDTVEAVRFVP
LVKGELA
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 chain3lbf Chain B Residue 300 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3lbf Crystal structure of the protein L-isoaspartyl methyltransferase from Escherichia coli
Resolution1.8 Å
Binding residue
(original residue number in PDB)		Q56 T57 G83 T84 G85 S86 Y88 E104 R105 I106 G130 D131 G132 T148 L202 V203
Binding residue
(residue number reindexed from 1)		Q55 T56 G82 T83 G84 S85 Y87 E103 R104 I105 G129 D130 G131 T147 L201 V202
Annotation score5
Enzymatic activity
Catalytic site (original residue number in PDB) S59
Catalytic site (residue number reindexed from 1) S58
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
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:3lbf, PDBe:3lbf, PDBj:3lbf
PDBsum3lbf
PubMed20857228
UniProtP0A7A5|PIMT_ECOLI Protein-L-isoaspartate O-methyltransferase (Gene Name=pcm)

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