Structure of PDB 5h1u Chain B Binding Site BS01

Receptor Information
>5h1u Chain B (length=174) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DWCAVCQNGGELLCCEKCPKVFHLSCHVPTLTNFPSGEWICTFCRDLSKP
EVEYDCDAPKKTEGLVKLTPIDKRKCERLLLFLYCHEMSLAFQDPVPLTV
PDYYKIIKNPMDLSTIKKRLQEDYSMYSKPEDFVADFRLIFQNCAEFNEP
DSEVANAGIKLENYFEELLKNLYP
Ligand information
Ligand ID6KT
InChIInChI=1S/C8H7N3OS/c9-7(12)4-1-2-5-6(3-4)13-8(10)11-5/h1-3H,(H2,9,12)(H2,10,11)
InChIKeyHPRLVAQRFQEQPF-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.4c1cc2c(cc1C(=O)N)sc(n2)N
CACTVS 3.385NC(=O)c1ccc2nc(N)sc2c1
ACDLabs 12.01c2c1c(nc(N)s1)ccc2C(=O)N
FormulaC8 H7 N3 O S
Name2-amino-1,3-benzothiazole-6-carboxamide
ChEMBLCHEMBL5271824
DrugBank
ZINCZINC000000246899
PDB chain5h1u Chain B Residue 1101 [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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PDB5h1u The polar warhead of a TRIM24 bromodomain inhibitor rearranges a water-mediated interaction network
Resolution1.901 Å
Binding residue
(original residue number in PDB)		A923 F924 N980
Binding residue
(residue number reindexed from 1)		A91 F92 N148
Annotation score1
Binding affinityMOAD: Kd=63uM
PDBbind-CN: -logKd/Ki=3.51,Kd=0.31mM
Enzymatic activity
Enzyme Commision number 2.3.2.27: RING-type E3 ubiquitin transferase.
External links
PDB RCSB:5h1u, PDBe:5h1u, PDBj:5h1u
PDBsum5h1u
PubMed28207202
UniProtO15164|TIF1A_HUMAN Transcription intermediary factor 1-alpha (Gene Name=TRIM24)

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