Structure of PDB 9fb8 Chain A Binding Site BS03

Receptor Information
>9fb8 Chain A (length=417) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RMQLSEEQAAVLRAVLKGQSIFFTGSAGTGKSYLLKRILGSLPPTGTVAT
ASTGVAACHIGGTTLHAFAGIGSGQAPLAQCVALAQRPGVRQGWLNCQRL
VIDEISMVEADLFDKLEAVARAVRQQNKPFGGIQLIICGDFLQLPPVTKG
SQPPRFCFQSKSWKRCVPVTLELTKVWRQADQTFISLLQAVRLGRCSDEV
TRQLQATASHKVGRDGIVATRLCTHQDDVALTNERRLQELPGKVHRFEAM
DSNPELASTLDAQCPVSQLLQLKLGAQVMLVKNLSVSRGLVNGARGVVVG
FEAEGRGLPQVRFLCGVTEVIHADRWTVQATGGQLLSRQQLPLQLAWAMS
IHKSQGMTLDCVEISLGRVFASGQAYVALSRARSLQGLRVLDFDPMAVRC
DPRVLHFYATLRRGRSL
Ligand information
Ligand IDO0J
InChIInChI=1S/C11H11N3OS/c1-7(15)13-9-4-2-8(3-5-9)10-6-16-11(12)14-10/h2-6H,1H3,(H2,12,14)(H,13,15)
InChIKeyVBBNSESFUHRMJU-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CC(=O)Nc1ccc(cc1)c2csc(N)n2
ACDLabs 12.01Nc2nc(c1ccc(cc1)NC(C)=O)cs2
OpenEye OEToolkits 2.0.6CC(=O)Nc1ccc(cc1)c2csc(n2)N
FormulaC11 H11 N3 O S
NameN-[4-(2-amino-1,3-thiazol-4-yl)phenyl]acetamide
ChEMBL
DrugBank
ZINCZINC000000058195
PDB chain9fb8 Chain A Residue 804 [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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PDB9fb8 Structure-based discovery of first on-target inhibitors of the human PIF1 helicase
Resolution1.727 Å
Binding residue
(original residue number in PDB)		F361 Q362 R606 F610
Binding residue
(residue number reindexed from 1)		F158 Q159 R403 F407
Annotation score1
External links
PDB RCSB:9fb8, PDBe:9fb8, PDBj:9fb8
PDBsum9fb8
PubMed
UniProtQ9H611|PIF1_HUMAN ATP-dependent DNA helicase PIF1 (Gene Name=PIF1)

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