Structure of PDB 5s94 Chain A Binding Site BS01

Receptor Information
>5s94 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 IDY2M
InChIInChI=1S/C15H21N3O3/c1-11-2-5-13(21-11)14(19)17-6-8-18(9-7-17)15(20)16-10-12-3-4-12/h2,5,12H,3-4,6-10H2,1H3,(H,16,20)
InChIKeyZXYKAGVWWGHBFN-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Cc1oc(cc1)C(=O)N2CCN(CC2)C(=O)NCC3CC3
ACDLabs 12.01N3(C(=O)NCC1CC1)CCN(C(c2ccc(C)o2)=O)CC3
OpenEye OEToolkits 2.0.7Cc1ccc(o1)C(=O)N2CCN(CC2)C(=O)NCC3CC3
FormulaC15 H21 N3 O3
NameN-(cyclopropylmethyl)-4-(5-methylfuran-2-carbonyl)piperazine-1-carboxamide
ChEMBL
DrugBank
ZINC
PDB chain5s94 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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PDB5s94 Crystal Structures of the second bromodomain of Pleckstrin homology domain interacting protein (PHIP) in space group C2 soaked with crude reaction mixtures
Resolution1.2 Å
Binding residue
(original residue number in PDB)		P1340 F1341 Q1343 Y1350 S1392 Y1395 T1396 S1401 I1403
Binding residue
(residue number reindexed from 1)		P25 F26 Q28 Y35 S77 Y80 T81 S86 I88
Annotation score1
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:5s94, PDBe:5s94, PDBj:5s94
PDBsum5s94
PubMed
UniProtQ8WWQ0|PHIP_HUMAN PH-interacting protein (Gene Name=PHIP)

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