Structure of PDB 5s9d Chain A Binding Site BS01

Receptor Information
>5s9d 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 IDY44
InChIInChI=1S/C16H18N4O2S/c21-15(14-4-2-10-23-14)19-6-8-20(9-7-19)16(22)18-12-13-3-1-5-17-11-13/h1-5,10-11H,6-9,12H2,(H,18,22)
InChIKeyQWTHOPVYVVYMKH-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385O=C(NCc1cccnc1)N2CCN(CC2)C(=O)c3sccc3
ACDLabs 12.01N(Cc1cccnc1)C(N3CCN(C(=O)c2cccs2)CC3)=O
OpenEye OEToolkits 2.0.7c1cc(cnc1)CNC(=O)N2CCN(CC2)C(=O)c3cccs3
FormulaC16 H18 N4 O2 S
NameN-[(pyridin-3-yl)methyl]-4-(thiophene-2-carbonyl)piperazine-1-carboxamide
ChEMBL
DrugBank
ZINC
PDB chain5s9d 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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PDB5s9d 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 T1396 I1403
Binding residue
(residue number reindexed from 1)		P25 V30 Y35 S77 T81 I88
Annotation score1
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:5s9d, PDBe:5s9d, PDBj:5s9d
PDBsum5s9d
PubMed
UniProtQ8WWQ0|PHIP_HUMAN PH-interacting protein (Gene Name=PHIP)

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