Structure of PDB 5s92 Chain A Binding Site BS01
Receptor Information
>5s92 Chain A (length=119) Species:
9606
(Homo sapiens) [
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YDIQAWKKQCEELLNLIFQCEDSEPFRQPVDLLEYPDYRDIIDTPMDFAT
VRETLEAGNYESPMELCKDVRLIFSNSKAYTPSKRSRIYSMSLRLSAFFE
EHISSVLSDYKSALRFHKR
Ligand information
Ligand ID
Y2G
InChI
InChI=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)
InChIKey
JJPYFJYYNVUAAE-UHFFFAOYSA-N
SMILES
Software
SMILES
OpenEye OEToolkits 2.0.7
Cc1ccc(o1)C(=O)N2CCN(CC2)C(=O)NCCOC
CACTVS 3.385
COCCNC(=O)N1CCN(CC1)C(=O)c2oc(C)cc2
ACDLabs 12.01
N2(CCN(C(=O)c1ccc(o1)C)CC2)C(NCCOC)=O
Formula
C14 H21 N3 O4
Name
N-(2-methoxyethyl)-4-(5-methylfuran-2-carbonyl)piperazine-1-carboxamide
ChEMBL
DrugBank
ZINC
ZINC000069537964
PDB chain
5s92 Chain A Residue 1501 [
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Receptor-Ligand Complex Structure
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PDB
5s92
Crystal Structures of the second bromodomain of Pleckstrin homology domain interacting protein (PHIP) in space group C2 soaked with crude reaction mixtures
Resolution
1.19 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 score
1
Enzymatic activity
Enzyme Commision number
?
External links
PDB
RCSB:5s92
,
PDBe:5s92
,
PDBj:5s92
PDBsum
5s92
PubMed
UniProt
Q8WWQ0
|PHIP_HUMAN PH-interacting protein (Gene Name=PHIP)
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