Structure of PDB 8uv1 Chain B Binding Site BS01

Receptor Information
>8uv1 Chain B (length=436) 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
LSKAAWGALEKNGTQLMIRSYELGVLFLPSAFGLDSFKVKQKFFAGATFP
VPYDLPPELYGSKDRPWIWNIPYVKAPDTHGNMWVP
Ligand information
Ligand IDXK6
InChIInChI=1S/C10H6FNO5S/c11-18(16,17)7-3-1-2-5-8(7)12-4-6(9(5)13)10(14)15/h1-4H,(H,12,13)(H,14,15)
InChIKeyHRNLMDOGOLJRKZ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385OC(=O)C1=CNc2c(cccc2[S](F)(=O)=O)C1=O
ACDLabs 12.01FS(=O)(=O)c1cccc2c1NC=C(C2=O)C(=O)O
OpenEye OEToolkits 2.0.7c1cc2c(c(c1)S(=O)(=O)F)NC=C(C2=O)C(=O)O
FormulaC10 H6 F N O5 S
Name8-(fluorosulfonyl)-4-oxo-1,4-dihydroquinoline-3-carboxylic acid
ChEMBL
DrugBank
ZINC
PDB chain8uv1 Chain A Residue 703 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB8uv1 Structure of TDP1 complexed with compound IB01
Resolution1.83 Å
Binding residue
(original residue number in PDB)		P163 F164 F553 K554 A568 T569
Binding residue
(residue number reindexed from 1)		P2 F3 F387 K388 A397 T398
Annotation score1
External links
PDB RCSB:8uv1, PDBe:8uv1, PDBj:8uv1
PDBsum8uv1
PubMed
UniProtQ9NUW8|TYDP1_HUMAN Tyrosyl-DNA phosphodiesterase 1 (Gene Name=TDP1)

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