Structure of PDB 1dl5 Chain A Binding Site BS01

Receptor Information
>1dl5 Chain A (length=317) Species: 2336 (Thermotoga maritima) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MREKLFWILKKYGVSDHIAKAFLEIPREEFLTKSYPLSYVYEDIVLVSYD
DGEEYSTSSQPSLMALFMEWVGLDKGMRVLEIGGGTGYNAAVMSRVVGEK
GLVVSVEYSRKICEIAKRNVERLGIENVIFVCGDGYYGVPEFSPYDVIFV
TVGVDEVPETWFTQLKEGGRVIVPINLKLSRRQPAFLFKKKDPYLVGNYK
LETRFITAGGNLGNLLERNRKLLREFPFNREILLVRSHIFVELVDLLTRR
LTEIDGTFYYAGPNGVVEFLDDRMRIYGDAPEIENLLTQWESCGYRSFEY
LMLHVGYNAFSHISCSI
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 chain1dl5 Chain A Residue 699 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1dl5 Crystal structure of protein isoaspartyl methyltransferase: a catalyst for protein repair.
Resolution1.8 Å
Binding residue
(original residue number in PDB)		S56 T57 E81 G83 G84 G85 N89 E107 Y108 D134 G135 T151 V152 A208 G209
Binding residue
(residue number reindexed from 1)		S56 T57 E81 G83 G84 G85 N89 E107 Y108 D134 G135 T151 V152 A208 G209
Annotation score5
Enzymatic activity
Catalytic site (original residue number in PDB) S59
Catalytic site (residue number reindexed from 1) S59
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:1dl5, PDBe:1dl5, PDBj:1dl5
PDBsum1dl5
PubMed11080641
UniProtQ56308|PIMT_THEMA Protein-L-isoaspartate O-methyltransferase (Gene Name=pcm)

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