Structure of PDB 1rg1 Chain B Binding Site BS03

Receptor Information
>1rg1 Chain B (length=429) 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
FQGSQKDNWGHFRLKKLLKDHASSMPNAESWPVVGQFSSVGSLGADESKW
LCSEFKESMLTLGVPLYLIYPSVENVRTSLEGYPAGGSLPYSIQTAEKQN
WLHSYFHKWSAETSGRSNAMPHIKTYMRPSPDFSKIAWFLVTSANLSKAA
WGALEKNGTQLMIRSYELGVLFLPSALGLDSFKVKQKFFATFPVPYDLPP
ELYGSKDRPWIWNIPYVKAPDTHGNMWVP
Ligand information
Ligand IDOTS
InChIInChI=1S/C8H11NO2/c9-5-8(11)6-1-3-7(10)4-2-6/h1-4,8,10-11H,5,9H2/t8-/m1/s1
InChIKeyQHGUCRYDKWKLMG-MRVPVSSYSA-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
OpenEye OEToolkits 1.5.0c1cc(ccc1[C@@H](CN)O)O
ACDLabs 10.04OC(c1ccc(O)cc1)CN
FormulaC8 H11 N O2
Name4-(2S-AMINO-1-HYDROXYETHYL)PHENOL;
S-OCTOPAMINE
ChEMBLCHEMBL1235033
DrugBank
ZINCZINC000000000558
PDB chain1rg1 Chain B Residue 998 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1rg1 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 S288 H322
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:1rg1, PDBe:1rg1, PDBj:1rg1
PDBsum1rg1
PubMed14761185
UniProtQ9NUW8|TYDP1_HUMAN Tyrosyl-DNA phosphodiesterase 1 (Gene Name=TDP1)

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