Structure of PDB 9fb8 Chain A Binding Site BS02

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 803 [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)		V258 Q466 C467 P468 M482 Q547 L548 M552 K556
Binding residue
(residue number reindexed from 1)		V55 Q263 C264 P265 M279 Q344 L345 M349 K353
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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