Structure of PDB 5h1t Chain A Binding Site BS03

Receptor Information

>5h1t Chain A (length=172) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

NEDWCAVCQNGGELLCCEKCPKVFHLSCHVPTLTNFPSGEWICTFCRDLS
KPEVEYDKKTEGLVKLTPIDKRKCERLLLFLYCHEMSLAFQDPVPLTVPD
YYKIIKNPMDLSTIKKRLQEDYSMYSKPEDFVADFRLIFQNCAEFNEPDS
EVANAGIKLENYFEELLKNLYP

Ligand information

Ligand ID

7FF

InChI

InChI=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

InChIKey

NRFKTHKRWVPCRM-UHFFFAOYSA-N

SMILES

Software	SMILES
OpenEye OEToolkits 2.0.6	COC(=O)N1CCCc2c1ccc(c2)N
CACTVS 3.385	COC(=O)N1CCCc2cc(N)ccc12

Formula

C11 H14 N2 O2

Name

methyl 6-azanyl-3,4-dihydro-2H-quinoline-1-carboxylate

PDB chain

5h1t Chain A Residue 1103 [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	5h1t The polar warhead of a TRIM24 bromodomain inhibitor rearranges a water-mediated interaction network
Resolution	1.951 Å
Binding residue (original residue number in PDB)	A923 F924 F979 N980
Binding residue (residue number reindexed from 1)	A89 F90 F145 N146
Annotation score	1
Binding affinity	MOAD: Kd=0.16mM PDBbind-CN: -logKd/Ki=3.80,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
PDBsum	5h1t
PubMed	28207202
UniProt	O15164\|TIF1A_HUMAN Transcription intermediary factor 1-alpha (Gene Name=TRIM24)

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