Structure of PDB 1kr5 Chain A Binding Site BS01

Receptor Information
>1kr5 Chain A (length=218) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ASHSELIHNLRKNGIIKTDKVFEVMLATDRSHYAKCNPYMDSPQSIGFQA
TISAPHMHAYALELLFDQLHEGAKALDVGSGSGILTACFARMVGCTGKVI
GIDHIKELVDDSVNNVRKDDPTLLSSGRVQLVVGDGRMGYAEEAPYDAIH
VGAAAPVVPQALIDQLKPGGRLILPVGPAGGNQMLEQYDKLQDGSIKMKP
LMGVIYVPLTDKEKQWSR
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 chain1kr5 Chain A Residue 300 [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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PDB1kr5 Crystal structure of human L-isoaspartyl methyltransferase.
Resolution2.1 Å
Binding residue
(original residue number in PDB)		A56 T57 I58 H64 G85 S86 G87 S88 D109 H110 D141 G142 L215 T216 Q221
Binding residue
(residue number reindexed from 1)		A50 T51 I52 H58 G79 S80 G81 S82 D103 H104 D135 G136 L209 T210 Q215
Annotation score5
Enzymatic activity
Catalytic site (original residue number in PDB) S59
Catalytic site (residue number reindexed from 1) S53
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:0005515 protein binding
GO:0008168 methyltransferase activity
GO:0045296 cadherin binding
Biological Process
GO:0006479 protein methylation
GO:0030091 protein repair
GO:0032259 methylation
GO:0036211 protein modification process
Cellular Component
GO:0005737 cytoplasm
GO:0005829 cytosol
GO:0070062 extracellular exosome
GO:1903561 extracellular vesicle

View graph for
Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:1kr5, PDBe:1kr5, PDBj:1kr5
PDBsum1kr5
PubMed11792715
UniProtP22061|PIMT_HUMAN Protein-L-isoaspartate(D-aspartate) O-methyltransferase (Gene Name=PCMT1)

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