Structure of PDB 4o29 Chain A Binding Site BS01

Receptor Information
>4o29 Chain A (length=207) Species: 178306 (Pyrobaculum aerophilum str. IM2) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ALMAKRLVEELERDGIVKSERVKRALLTVPREEFVLPEYRMMAYEDRPLP
LFAGATISAPHMVAMMCELIEPRPGMKILEVGTGSGYHAAVCAEAIEKKG
RIYTIEIVKELAVFAAQNLERLGYWGVVEVYHGDGKKGLEKHAPFDAIIV
TAAADVIPPALIRQLKDGGVMVIPVEERLGQVLYKVVKRGDKIEKKAITY
VMFVPLR
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 chain4o29 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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PDB4o29 Crystal structure of a protein repair methyltransferase from pyrococcus furiosus with its l-isoaspartyl peptide substrate
Resolution2.9 Å
Binding residue
(original residue number in PDB)
A53 T54 S56 G80 T81 S83 G84 Y85 H86 E104 I105 L109 G133 T149 L204 R205
Binding residue
(residue number reindexed from 1)
A55 T56 S58 G82 T83 S85 G86 Y87 H88 E106 I107 L111 G135 T151 L206 R207
Annotation score5
Enzymatic activity
Catalytic site (original residue number in PDB) S56
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
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:4o29, PDBe:4o29, PDBj:4o29
PDBsum4o29
PubMed
UniProtQ8ZYN0|PIMT_PYRAE Protein-L-isoaspartate O-methyltransferase (Gene Name=pcm)

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