Structure of PDB 5h1t Chain B Binding Site BS03

Receptor Information
>5h1t Chain B (length=178) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EDWCAVCQNGGELLCCEKCPKVFHLSCHVPTLTNFPSGEWICTFCRDLSK
PEVEYDCDAPSEKKKTEGLVKLTPIDKRKCERLLLFLYCHEMSLAFQDPV
PLTVPDYYKIIKNPMDLSTIKKRLQEDYSMYSKPEDFVADFRLIFQNCAE
FNEPDSEVANAGIKLENYFEELLKNLYP
Ligand information
Ligand ID7FF
InChIInChI=1S/C11H14N2O2/c1-15-11(14)13-6-2-3-8-7-9(12)4-5-10(8)13/h4-5,7H,2-3,6,12H2,1H3
InChIKeyNRFKTHKRWVPCRM-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6COC(=O)N1CCCc2c1ccc(c2)N
CACTVS 3.385COC(=O)N1CCCc2cc(N)ccc12
FormulaC11 H14 N2 O2
Namemethyl 6-azanyl-3,4-dihydro-2H-quinoline-1-carboxylate
ChEMBL
DrugBank
ZINCZINC000006659310
PDB chain5h1t Chain B Residue 1103 [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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PDB5h1t The polar warhead of a TRIM24 bromodomain inhibitor rearranges a water-mediated interaction network
Resolution1.951 Å
Binding residue
(original residue number in PDB)		F924 F979 N980 V986
Binding residue
(residue number reindexed from 1)		F96 F151 N152 V158
Annotation score1
Binding affinityMOAD: Kd=0.16mM
Enzymatic activity
Enzyme Commision number 2.3.2.27: RING-type E3 ubiquitin transferase.
External links
PDB RCSB:5h1t, PDBe:5h1t, PDBj:5h1t
PDBsum5h1t
PubMed28207202
UniProtO15164|TIF1A_HUMAN Transcription intermediary factor 1-alpha (Gene Name=TRIM24)

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