Structure of PDB 5ii1 Chain A Binding Site BS01

Receptor Information
>5ii1 Chain A (length=112) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SKYMTPMQQKLNEVYEAVKNYTDKRGRRLSAIFLRLPSRSELPDYYLTIK
KPMDMEKIRSHMMANKYQDIDSMVEDFVMMFNNACTYNEPESLIYKDALV
LHKVLLETRRDL
Ligand information
Ligand ID6BL
InChIInChI=1S/C11H8N2O2/c1-6-9-7-4-2-3-5-8(7)11(14)15-10(9)13-12-6/h2-5H,1H3,(H,12,13)
InChIKeyUNIATRJVNFDJDH-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01Cc3c2c1c(cccc1)C(=O)Oc2nn3
CACTVS 3.385Cc1n[nH]c2OC(=O)c3ccccc3c12
OpenEye OEToolkits 2.0.4Cc1c-2c([nH]n1)OC(=O)c3c2cccc3
FormulaC11 H8 N2 O2
Name1-methyl[2]benzopyrano[3,4-c]pyrazol-5(3H)-one
ChEMBLCHEMBL3936967
DrugBank
ZINCZINC000005478874
PDB chain5ii1 Chain A Residue 801 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5ii1 Discovery and Optimization of a Selective Ligand for the Switch/Sucrose Nonfermenting-Related Bromodomains of Polybromo Protein-1 by the Use of Virtual Screening and Hydration Analysis.
Resolution2.02 Å
Binding residue
(original residue number in PDB)		I683 F684 L687 Y696 M704 A735 I745
Binding residue
(residue number reindexed from 1)		I32 F33 L36 Y45 M53 A84 I94
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=5.48,Kd=3.3uM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Biological Process
GO:0006338 chromatin remodeling
Cellular Component
GO:0016586 RSC-type complex

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Biological Process
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Cellular Component
External links
PDB RCSB:5ii1, PDBe:5ii1, PDBj:5ii1
PDBsum5ii1
PubMed27617704
UniProtQ86U86|PB1_HUMAN Protein polybromo-1 (Gene Name=PBRM1)

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