Structure of PDB 5h1u Chain D Binding Site BS01

Receptor Information

>5h1u Chain D (length=176) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

EDWCAVCQNGGELLCCEKCPKVFHLSCHVPTLTNFPSGEWICTFCRDLSK
PEVEYDCDAPSKKTEGLVKLTPIDKRKCERLLLFLYCHEMSLAFQDPVPL
TVPDYYKIIKNPMDLSTIKKRLQEDYSMYSKPEDFVADFRLIFQNCAEFN
EPDSEVANAGIKLENYFEELLKNLYP

Ligand information

Ligand ID

6KT

InChI

InChI=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)

InChIKey

HPRLVAQRFQEQPF-UHFFFAOYSA-N

SMILES

Software	SMILES
OpenEye OEToolkits 2.0.4	c1cc2c(cc1C(=O)N)sc(n2)N
CACTVS 3.385	NC(=O)c1ccc2nc(N)sc2c1
ACDLabs 12.01	c2c1c(nc(N)s1)ccc2C(=O)N

Formula

C8 H7 N3 O S

Name

2-amino-1,3-benzothiazole-6-carboxamide

PDB chain

5h1u Chain D Residue 1101 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

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Structure summary

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PDB	5h1u The polar warhead of a TRIM24 bromodomain inhibitor rearranges a water-mediated interaction network
Resolution	1.901 Å
Binding residue (original residue number in PDB)	V928 P929 N980
Binding residue (residue number reindexed from 1)	V98 P99 N150
Annotation score	1
Binding affinity	MOAD: Kd=63uM

Enzymatic activity

Enzyme Commision number

2.3.2.27: RING-type E3 ubiquitin transferase.

External links

PDB	RCSB:5h1u, PDBe:5h1u, PDBj:5h1u
PDBsum	5h1u
PubMed	28207202
UniProt	O15164\|TIF1A_HUMAN Transcription intermediary factor 1-alpha (Gene Name=TRIM24)

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