Structure of PDB 1rgu Chain B Binding Site BS03

Receptor Information
>1rgu 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
LCSEFKESMLTLGSVPLYLIYPSVENVRTSLEGYPAGGSLPYSIQTAEKQ
NWLHSYFHKWSAETSGRSNAMPHIKTYMRPSPDFSKIAWFLVTSANLSKA
AWGALEKNGTQLMIRSYELGVLFLPSALGLDSFKVKQKFFTFPVPYDLPP
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 chain1rgu Chain B Residue 996 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1rgu Explorations of peptide and oligonucleotide binding sites of tyrosyl-DNA phosphodiesterase using vanadate complexes.
Resolution2.22 Å
Binding residue
(original residue number in PDB)		Y204 G458 S459 P461 H493
Binding residue
(residue number reindexed from 1)		Y43 G288 S289 P291 H323
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:1rgu, PDBe:1rgu, PDBj:1rgu
PDBsum1rgu
PubMed14761185
UniProtQ9NUW8|TYDP1_HUMAN Tyrosyl-DNA phosphodiesterase 1 (Gene Name=TDP1)

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