Structure of PDB 9b3b Chain B Binding Site BS01

Receptor Information

>9b3b Chain B (length=438) Species: 9606 (Homo sapiens)

NPFQFYLTRVSGVKPKYNSGALHIKDILSPLFGTLVSSAQFNYCFDVDWL
VKQYPPEFRKKPILLVHGDKREAKAHLHAQAKPYENISLCQAKLDIAFGT
HHTKMMLLLYEEGLRVVIHTSNLIHADWHQKTQGIWLSPLYPRIADGTHK
SGESPTHFKADLISYLMAYNAPSLKEWIDVIHKHDLSETNVYLIGSTPGR
FQGSQKDNWGHFRLKKLLKDHASSMPNAESWPVVGQFSSVGSLGADESKW
LCSEFKESMLTLGKESSSVPLYLIYPSVENVRTSLEGYPAGGSLPYSIQT
AEKQNWLHSYFHKWSAETSGRSNAMPHIKTYMRPSPDFSKIAWFLVTSAN
LSKAAWGALEKNGTQLMIRSYELGVLFLPSAFGLDSFKVKQKFFAEPMAT
FPVPYDLPPELYGSKDRPWIWNIPYVKAPDTHGNMWVP

Ligand information

• Ligand ID: A1AIM
• InChI: InChI=1S/C24H17FN2O7S/c25-35(32,33)34-20-11-15(23(29)27-12-14-5-2-1-3-6-14)9-10-16(20)17-7-4-8-18-21(17)26-13-19(22(18)28)24(30)31/h1-11,13H,12H2,(H,26,28)(H,27,29)(H,30,31)
• InChIKey: OZKSCFDEHDSVKF-UHFFFAOYSA-N
• SMILES:
  OpenEye OEToolkits 2.0.7: c1ccc(cc1)CNC(=O)c2ccc(c(c2)OS(=O)(=O)F)c3cccc4c3NC=C(C4=O)C(=O)O
  CACTVS 3.385: OC(=O)C1=CNc2c(cccc2c3ccc(cc3O[S](F)(=O)=O)C(=O)NCc4ccccc4)C1=O
  ACDLabs 12.01: FS(=O)(=O)Oc1cc(ccc1c1cccc2c1NC=C(C2=O)C(=O)O)C(=O)NCc1ccccc1
• Formula: C24 H17 F N2 O7 S
• Name: (8M)-8-{4-(benzylcarbamoyl)-2-[(fluorosulfonyl)oxy]phenyl}-4-oxo-1,4-dihydroquinoline-3-carboxylic acid
• PDB chain: 9b3b Chain B Residue 701

Receptor-Ligand Complex Structure

Structure summary

• PDB: 9b3b Structure of TDP1 complexed with compound IB09
• Resolution: 1.62 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 W421
• Annotation score: 1

External links

• PDB: RCSB:9b3b, PDBe:9b3b, PDBj:9b3b
• PDBsum: 9b3b
• UniProt: Q9NUW8|TYDP1_HUMAN Tyrosyl-DNA phosphodiesterase 1 (Gene Name=TDP1)