Structure of PDB 1rg2 Chain A Binding Site BS04

Receptor Information
>1rg2 Chain A (length=425) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NPFQFYLTRVSGVKPKYNSGALHIKDILSPLFGTLVSSAQFNYCFDVDWL
VKQYPPEFRKKPILLVHGDKREAKAHLHAQAKPYENISLCQAKLDIAFGT
HHTKMMLLLYEEGLRVVIHTSNLIHADWHQKTQGIWLSPLYPRIADGTHK
SGESPTHFKANLISYLTAYNAPSLKEWIDVIHKHDLSETNVYLIGSTPGR
FQGSQKDNWGHFRLKKLLKDHASSMSWPVVGQFSSVGSLGADESKWLCSE
FKESMLTLGVPLYLIYPSVENVRTSLEGYPAGGSLPYSIQTAEKQNWLHS
YFHKWSAETSGRSNAMPHIKTYMRPSPDFSKIAWFLVTSANLSKAAWGAL
EKNGTQLMIRSYELGVLFLPSALGLDSFKVKQKFATFPVPYDLPPELYGS
KDRPWIWNIPYVKAPDTHGNMWVPS
Ligand information
Ligand IDOTR
InChIInChI=1S/C8H11NO2/c9-5-8(11)6-1-3-7(10)4-2-6/h1-4,8,10-11H,5,9H2/t8-/m0/s1
InChIKeyQHGUCRYDKWKLMG-QMMMGPOBSA-N
SMILES
SoftwareSMILES
CACTVS 3.341NC[CH](O)c1ccc(O)cc1
OpenEye OEToolkits 1.5.0c1cc(ccc1C(CN)O)O
CACTVS 3.341NC[C@H](O)c1ccc(O)cc1
ACDLabs 10.04OC(c1ccc(O)cc1)CN
OpenEye OEToolkits 1.5.0c1cc(ccc1[C@H](CN)O)O
FormulaC8 H11 N O2
Name4-(2R-AMINO-1-HYDROXYETHYL)PHENOL;
R-OCTOPAMINE
ChEMBLCHEMBL1160703
DrugBank
ZINCZINC000000388198
PDB chain1rg2 Chain A Residue 996 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1rg2 Explorations of peptide and oligonucleotide binding sites of tyrosyl-DNA phosphodiesterase using vanadate complexes.
Resolution2.1 Å
Binding residue
(original residue number in PDB)		Y204 S459 H493
Binding residue
(residue number reindexed from 1)		Y43 S284 H318
Annotation score1
Enzymatic activity
Enzyme Commision number 3.1.4.-
Gene Ontology
Molecular Function
GO:0008081 phosphoric diester hydrolase activity
Biological Process
GO:0006281 DNA repair
Cellular Component
GO:0005634 nucleus

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:1rg2, PDBe:1rg2, PDBj:1rg2
PDBsum1rg2
PubMed14761185
UniProtQ9NUW8|TYDP1_HUMAN Tyrosyl-DNA phosphodiesterase 1 (Gene Name=TDP1)

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