Structure of PDB 5s92 Chain A Binding Site BS01

Receptor Information
>5s92 Chain A (length=119) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
YDIQAWKKQCEELLNLIFQCEDSEPFRQPVDLLEYPDYRDIIDTPMDFAT
VRETLEAGNYESPMELCKDVRLIFSNSKAYTPSKRSRIYSMSLRLSAFFE
EHISSVLSDYKSALRFHKR
Ligand information
Ligand IDY2G
InChIInChI=1S/C14H21N3O4/c1-11-3-4-12(21-11)13(18)16-6-8-17(9-7-16)14(19)15-5-10-20-2/h3-4H,5-10H2,1-2H3,(H,15,19)
InChIKeyJJPYFJYYNVUAAE-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1ccc(o1)C(=O)N2CCN(CC2)C(=O)NCCOC
CACTVS 3.385COCCNC(=O)N1CCN(CC1)C(=O)c2oc(C)cc2
ACDLabs 12.01N2(CCN(C(=O)c1ccc(o1)C)CC2)C(NCCOC)=O
FormulaC14 H21 N3 O4
NameN-(2-methoxyethyl)-4-(5-methylfuran-2-carbonyl)piperazine-1-carboxamide
ChEMBL
DrugBank
ZINCZINC000069537964
PDB chain5s92 Chain A Residue 1501 [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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PDB5s92 Crystal Structures of the second bromodomain of Pleckstrin homology domain interacting protein (PHIP) in space group C2 soaked with crude reaction mixtures
Resolution1.19 Å
Binding residue
(original residue number in PDB)
P1340 V1345 Y1350 S1392 Y1395 T1396 I1403
Binding residue
(residue number reindexed from 1)
P25 V30 Y35 S77 Y80 T81 I88
Annotation score1
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:5s92, PDBe:5s92, PDBj:5s92
PDBsum5s92
PubMed
UniProtQ8WWQ0|PHIP_HUMAN PH-interacting protein (Gene Name=PHIP)

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