Structure of PDB 1eh8 Chain A Binding Site BS01

Receptor Information
>1eh8 Chain A (length=166) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
CEMKRTTLDSPLGKLELSGCEQGLHEIKLLGEVPAPAAVLGGPEPLMQCT
AWLNAYFHQPEAIEEFPVPALHHPVFQQESFTRQVLWKLLKVVKFGEVIS
YQQLAALAGNPKAARAVGGAMRGNPVPILIPCHRVVCSSGAVGNYSGGLA
VKEWLLAHEGHRLGKP
Ligand information
Ligand IDZN
InChIInChI=1S/Zn/q+2
InChIKeyPTFCDOFLOPIGGS-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341[Zn++]
ACDLabs 10.04
OpenEye OEToolkits 1.5.0		[Zn+2]
FormulaZn
NameZINC ION
ChEMBLCHEMBL1236970
DrugBankDB14532
ZINC
PDB chain1eh8 Chain A Residue 208 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1eh8 Active and alkylated human AGT structures: a novel zinc site, inhibitor and extrahelical base binding.
Resolution2.5 Å
Binding residue
(original residue number in PDB)		C24 H29 H85
Binding residue
(residue number reindexed from 1)		C20 H25 H72
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) Y114 N137 C145 H146 E172
Catalytic site (residue number reindexed from 1) Y101 N124 C132 H133 E159
Enzyme Commision number 2.1.1.63: methylated-DNA--[protein]-cysteine S-methyltransferase.
Gene Ontology
Molecular Function
GO:0003677 DNA binding
GO:0003824 catalytic activity
GO:0003908 methylated-DNA-[protein]-cysteine S-methyltransferase activity
GO:0008168 methyltransferase activity
GO:0009008 DNA-methyltransferase activity
GO:0046872 metal ion binding
Biological Process
GO:0006259 DNA metabolic process
GO:0006266 DNA ligation
GO:0006281 DNA repair
GO:0006307 DNA alkylation repair
GO:0006974 DNA damage response
GO:0032259 methylation
GO:0043066 negative regulation of apoptotic process
GO:2000781 positive regulation of double-strand break repair
Cellular Component
GO:0005634 nucleus
GO:0005654 nucleoplasm
GO:0016020 membrane

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:1eh8, PDBe:1eh8, PDBj:1eh8
PDBsum1eh8
PubMed10747039
UniProtP16455|MGMT_HUMAN Methylated-DNA--protein-cysteine methyltransferase (Gene Name=MGMT)

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