Structure of PDB 7ufz Chain A Binding Site BS02

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 702 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB7ufz Phosphonic acid-containing inhibitors of tyrosyl-DNA phosphodiesterase 1.
Resolution1.559 Å
Binding residue
(original residue number in PDB)		K175 P176
Binding residue
(residue number reindexed from 1)		K14 P15
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

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:7ufz, PDBe:7ufz, PDBj:7ufz
PDBsum7ufz
PubMed36051621
UniProtQ9NUW8|TYDP1_HUMAN Tyrosyl-DNA phosphodiesterase 1 (Gene Name=TDP1)

[Back to BioLiP]