Structure of PDB 5i40 Chain A Binding Site BS01

Receptor Information

>5i40 Chain A (length=102) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

STPIQQLLEHFLRQLQRKDPHGFFAFPVTDAIAPGYSMIIKHPMDFGTMK
DKIVANEYKSVTEFKADFKLMCDNAMTYNRPDTVYYKLAKKILHAGFKMM
SK

Ligand information

InChI=1S/C8H8N2O/c1-10-5-3-6-2-4-9-7(6)8(10)11/h2-5,9H,1H3

ZLKWLYKVKAVOMD-UHFFFAOYSA-N

SMILES

Software	SMILES
CACTVS 3.385 OpenEye OEToolkits 2.0.4	CN1C=Cc2cc[nH]c2C1=O
ACDLabs 12.01	C=1c2c(C(=O)N(C=1)C)ncc2

Formula

C8 H8 N2 O

Name

6-methyl-1,6-dihydro-7H-pyrrolo[2,3-c]pyridin-7-one

ZINC000032297507

PDB chain

5i40 Chain A Residue 206 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

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PDB	5i40 Diving into the Water: Inducible Binding Conformations for BRD4, TAF1(2), BRD9, and CECR2 Bromodomains.
Resolution	1.0402 Å
Binding residue (original residue number in PDB)	F44 F45 V49 I53 N100 Y106
Binding residue (residue number reindexed from 1)	F23 F24 V28 I32 N79 Y85
Annotation score	1
Binding affinity	MOAD: ic50=13.7uM PDBbind-CN: -logKd/Ki=4.86,IC50=13.7uM BindingDB: IC50=13700nM

Enzymatic activity

Enzyme Commision number

External links

PDB	RCSB:5i40, PDBe:5i40, PDBj:5i40
PDBsum	5i40
PubMed	27219867
UniProt	Q9H8M2\|BRD9_HUMAN Bromodomain-containing protein 9 (Gene Name=BRD9)

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