Structure of PDB 8v0b Chain A Binding Site BS01

Receptor Information

>8v0b Chain A (length=441) Species: 9606 (Homo sapiens)

NPFQFYLTRVSGVKPKYNSGALHIKDILSPLFGTLVSSAQFNYCFDVDWL
VKQYPPEFRKKPILLVHGDKREAKAHLHAQAKPYENISLCQAKLDIAFGT
HHTKMMLLLYEEGLRVVIHTSNLIHADWHQKTQGIWLSPLYPRIADGTHK
SGESPTHFKADLISYLMAYNAPSLKEWIDVIHKHDLSETNVYLIGSTPGR
FQGSQKDNWGHFRLKKLLKDHASSMPNAESWPVVGQFSSVGSLGADESKW
LCSEFKESMLTLGKESSSVPLYLIYPSVENVRTSLEGYPAGGSLPYSIQT
AEKQNWLHSYFHKWSAETSGRSNAMPHIKTYMRPSPDFSKIAWFLVTSAN
LSKAAWGALEKNGTQLMIRSYELGVLFLPSAFGLDSFKVKQKFFAGSQEP
MATFPVPYDLPPELYGSKDRPWIWNIPYVKAPDTHGNMWVP

Ligand information

• Ligand ID: YCI
• InChI: InChI=1S/C16H10FNO6S/c17-25(22,23)24-10-6-4-9(5-7-10)11-2-1-3-12-14(11)18-8-13(15(12)19)16(20)21/h1-8H,(H,18,19)(H,20,21)
• InChIKey: RUPVSIWTYCGYAC-UHFFFAOYSA-N
• SMILES:
  CACTVS 3.385: OC(=O)C1=CNc2c(cccc2c3ccc(O[S](F)(=O)=O)cc3)C1=O
  OpenEye OEToolkits 2.0.7: c1cc(c2c(c1)C(=O)C(=CN2)C(=O)O)c3ccc(cc3)OS(=O)(=O)F
  ACDLabs 12.01: FS(=O)(=O)Oc1ccc(cc1)c1cccc2c1NC=C(C2=O)C(=O)O
• Formula: C16 H10 F N O6 S
• Name: 8-{4-[(fluorosulfonyl)oxy]phenyl}-4-oxo-1,4-dihydroquinoline-3-carboxylic acid
• PDB chain: 8v0b Chain A Residue 701

Receptor-Ligand Complex Structure

Structure summary

• PDB: 8v0b Structures of TDP1 complexed with inhibitors
• Resolution: 1.65 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:8v0b, PDBe:8v0b, PDBj:8v0b
• PDBsum: 8v0b
• UniProt: Q9NUW8|TYDP1_HUMAN Tyrosyl-DNA phosphodiesterase 1 (Gene Name=TDP1)