Structure of PDB 7ufz Chain A Binding Site BS01

Receptor Information
>7ufz Chain A (length=441) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NPFQFYLTRVSGVKPKYNSGALHIKDILSPLFGTLVSSAQFNYCFDVDWL
VKQYPPEFRKKPILLVHGDKREAKAHLHAQAKPYENISLCQAKLDIAFGT
HHTKMMLLLYEEGLRVVIHTSNLIHADWHQKTQGIWLSPLYPRIADGTHK
SGESPTHFKADLISYLMAYNAPSLKEWIDVIHKHDLSETNVYLIGSTPGR
FQGSQKDNWGHFRLKKLLKDHASSMPNAESWPVVGQFSSVGSLGADESKW
LCSEFKESMLTLGKESSSVPLYLIYPSVENVRTSLEGYPAGGSLPYSIQT
AEKQNWLHSYFHKWSAETSGRSNAMPHIKTYMRPSPDFSKIAWFLVTSAN
LSKAAWGALEKNGTQLMIRSYELGVLFLPSAFGLDSFKVKQKFFAGSQEP
MATFPVPYDLPPELYGSKDRPWIWNIPYVKAPDTHGNMWVP
Ligand information
Ligand IDN7U
InChIInChI=1S/C19H16N3O3P/c23-26(24,25)16-11-9-15(10-12-16)20-19-18(14-6-2-1-3-7-14)21-17-8-4-5-13-22(17)19/h1-13,20H,(H2,23,24,25)
InChIKeyPVOVQXFFCUTLSZ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1ccc(cc1)c2c(n3ccccc3n2)Nc4ccc(cc4)P(=O)(O)O
CACTVS 3.385O[P](O)(=O)c1ccc(Nc2n3ccccc3nc2c4ccccc4)cc1
ACDLabs 12.01O=P(O)(O)c1ccc(cc1)Nc1c(nc2ccccn12)c1ccccc1
FormulaC19 H16 N3 O3 P
Name(4-{[(4S)-2-phenylimidazo[1,2-a]pyridin-3-yl]amino}phenyl)phosphonic acid
ChEMBL
DrugBank
ZINC
PDB chain7ufz Chain A Residue 701 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB7ufz Phosphonic acid-containing inhibitors of tyrosyl-DNA phosphodiesterase 1.
Resolution1.559 Å
Binding residue
(original residue number in PDB)		Y204 H263 K265 H493 K495 N516
Binding residue
(residue number reindexed from 1)		Y43 H102 K104 H327 K329 N350
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:7ufz, PDBe:7ufz, PDBj:7ufz
PDBsum7ufz
PubMed36051621
UniProtQ9NUW8|TYDP1_HUMAN Tyrosyl-DNA phosphodiesterase 1 (Gene Name=TDP1)

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