Structure of PDB 5s9e Chain A Binding Site BS01

Receptor Information
>5s9e 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 IDY47
InChIInChI=1S/C17H20N4O3/c1-13-4-5-15(24-13)16(22)20-7-9-21(10-8-20)17(23)19-12-14-3-2-6-18-11-14/h2-6,11H,7-10,12H2,1H3,(H,19,23)
InChIKeyHGHNCKMHUMBNIY-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01N1(CCN(CC1)C(NCc2cnccc2)=O)C(c3ccc(C)o3)=O
OpenEye OEToolkits 2.0.7Cc1ccc(o1)C(=O)N2CCN(CC2)C(=O)NCc3cccnc3
CACTVS 3.385Cc1oc(cc1)C(=O)N2CCN(CC2)C(=O)NCc3cccnc3
FormulaC17 H20 N4 O3
Name4-(5-methylfuran-2-carbonyl)-N-[(pyridin-3-yl)methyl]piperazine-1-carboxamide
ChEMBL
DrugBank
ZINC
PDB chain5s9e 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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PDB5s9e Crystal Structures of the second bromodomain of Pleckstrin homology domain interacting protein (PHIP) in space group C2 soaked with crude reaction mixtures
Resolution1.18 Å
Binding residue
(original residue number in PDB)		E1339 P1340 P1344 V1345 Y1350 S1392 T1396 I1403
Binding residue
(residue number reindexed from 1)		E24 P25 P29 V30 Y35 S77 T81 I88
Annotation score1
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:5s9e, PDBe:5s9e, PDBj:5s9e
PDBsum5s9e
PubMed
UniProtQ8WWQ0|PHIP_HUMAN PH-interacting protein (Gene Name=PHIP)

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