Structure of PDB 5poq Chain A Binding Site BS01

Receptor Information
>5poq Chain A (length=121) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SMEQVAMELRLTELTRLLRSVLDQLQDKDPARIFAQPVSLKEVPDYLDHI
KHPMDFATMRKRLEAQGYKNLHEFEEDFDLIIDNCMKYNARDTVFYRAAV
RLRDQGGVVLRQARREVDSIG
Ligand information
Ligand ID8TY
InChIInChI=1S/C7H14N2O3S/c1-7(10)8-3-5-9(6-4-8)13(2,11)12/h3-6H2,1-2H3
InChIKeyWGERBPBMMIAXAM-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6CC(=O)N1CCN(CC1)S(=O)(=O)C
CACTVS 3.385CC(=O)N1CCN(CC1)[S](C)(=O)=O
ACDLabs 12.01N1(C(C)=O)CCN(CC1)S(C)(=O)=O
FormulaC7 H14 N2 O3 S
Name1-[4-(methylsulfonyl)piperazin-1-yl]ethan-1-one
ChEMBL
DrugBank
ZINCZINC000041864328
PDB chain5poq Chain A Residue 203 [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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PDB5poq A multi-crystal method for extracting obscured crystallographic states from conventionally uninterpretable electron density.
Resolution1.97 Å
Binding residue
(original residue number in PDB)		V59 F116
Binding residue
(residue number reindexed from 1)		V38 F95
Annotation score1
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:5poq, PDBe:5poq, PDBj:5poq
PDBsum5poq
PubMed28436492
UniProtO95696|BRD1_HUMAN Bromodomain-containing protein 1 (Gene Name=BRD1)

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