Structure of PDB 7ufz Chain B Binding Site BS01

Receptor Information
>7ufz Chain B (length=439) 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
LSKAAWGALEKNGTQLMIRSYELGVLFLPSAFGLDSFKVKQKFFAGPMAT
FPVPYDLPPELYGSKDRPWIWNIPYVKAPDTHGNMWVPS
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 B Residue 701 [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)		Y204 H263 K265 P461 H493
Binding residue
(residue number reindexed from 1)		Y43 H102 K104 P295 H327
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]