Structure of PDB 5s93 Chain A Binding Site BS01

Receptor Information
>5s93 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 IDY2J
InChIInChI=1S/C13H18ClN3O4/c1-20-9-4-15-13(19)17-7-5-16(6-8-17)12(18)10-2-3-11(14)21-10/h2-3H,4-9H2,1H3,(H,15,19)
InChIKeyVHIWNIAUJINVEH-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385COCCNC(=O)N1CCN(CC1)C(=O)c2oc(Cl)cc2
OpenEye OEToolkits 2.0.7COCCNC(=O)N1CCN(CC1)C(=O)c2ccc(o2)Cl
ACDLabs 12.01N2(CCN(C(c1ccc(Cl)o1)=O)CC2)C(NCCOC)=O
FormulaC13 H18 Cl N3 O4
Name4-(5-chlorofuran-2-carbonyl)-N-(2-methoxyethyl)piperazine-1-carboxamide
ChEMBL
DrugBank
ZINC
PDB chain5s93 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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PDB5s93 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)		E1339 P1340 V1345 Y1350 S1392 T1396 I1403
Binding residue
(residue number reindexed from 1)		E24 P25 V30 Y35 S77 T81 I88
Annotation score1
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:5s93, PDBe:5s93, PDBj:5s93
PDBsum5s93
PubMed
UniProtQ8WWQ0|PHIP_HUMAN PH-interacting protein (Gene Name=PHIP)

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