Structure of PDB 8uzz Chain B Binding Site BS01

Receptor Information

>8uzz Chain B (length=442) Species: 9606 (Homo sapiens)

NPFQFYLTRVSGVKPKYNSGALHIKDILSPLFGTLVSSAQFNYCFDVDWL
VKQYPPEFRKKPILLVHGDKREAKAHLHAQAKPYENISLCQAKLDIAFGT
HHTKMMLLLYEEGLRVVIHTSNLIHADWHQKTQGIWLSPLYPRIADGTHK
SGESPTHFKADLISYLMAYNAPSLKEWIDVIHKHDLSETNVYLIGSTPGR
FQGSQKDNWGHFRLKKLLKDHASSMPNAESWPVVGQFSSVGSLGADESKW
LCSEFKESMLTLGKESSSVPLYLIYPSVENVRTSLEGYPAGGSLPYSIQT
AEKQNWLHSYFHKWSAETSGRSNAMPHIKTYMRPSPDFSKIAWFLVTSAN
LSKAAWGALEKNGTQLMIRSYELGVLFLPSAFGLDSFKVKQKFFAGSQEP
MATFPVPYDLPPELYGSKDRPWIWNIPYVKAPDTHGNMWVPS

Ligand information

• Ligand ID: YA5
• InChI: InChI=1S/C16H10FNO6S/c17-25(22,23)24-13-7-2-1-4-9(13)10-5-3-6-11-14(10)18-8-12(15(11)19)16(20)21/h1-8H,(H,18,19)(H,20,21)
• InChIKey: OTACFQKCZJQCRU-UHFFFAOYSA-N
• SMILES:
  OpenEye OEToolkits 2.0.7: c1ccc(c(c1)c2cccc3c2NC=C(C3=O)C(=O)O)OS(=O)(=O)F
  ACDLabs 12.01: FS(=O)(=O)Oc1ccccc1c1cccc2c1NC=C(C2=O)C(=O)O
  CACTVS 3.385: OC(=O)C1=CNc2c(cccc2c3ccccc3O[S](F)(=O)=O)C1=O
• Formula: C16 H10 F N O6 S
• Name: (8M)-8-{2-[(fluorosulfonyl)oxy]phenyl}-4-oxo-1,4-dihydroquinoline-3-carboxylic acid
• PDB chain: 8uzz Chain B Residue 703

Receptor-Ligand Complex Structure

Structure summary

• PDB: 8uzz Structureal analysis of TDP1 in complex with inhbitors
• Resolution: 1.93 Å
• Binding residue (original residue number in PDB): Y204 H263 K265 N283 P461 H493 W590
• Binding residue (residue number reindexed from 1): Y43 H102 K104 N122 P295 H327 W424
• Annotation score: 1

External links

• PDB: RCSB:8uzz, PDBe:8uzz, PDBj:8uzz
• PDBsum: 8uzz
• UniProt: Q9NUW8|TYDP1_HUMAN Tyrosyl-DNA phosphodiesterase 1 (Gene Name=TDP1)