Structure of PDB 6v17 Chain A Binding Site BS01

Receptor Information

>6v17 Chain A (length=119) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

EQTPLQEALNQLMRQLQRKDPSAFFSFPVTDFIAPGYSMIIKHPMDFSTM
KEKIKNNDYQSIEELKDNFKLMCTNAMIYNKPETIYYKAAKKLLHSGMKI
LSQERIQSLKQSIDFMADL

Ligand information

Ligand ID

H1B

InChI

InChI=1S/C22H22F3N3O3S2/c1-2-28-12-17(13-4-3-5-14(10-13)22(23,24)25)19-16(21(28)29)11-18(32-19)20(26)27-15-6-8-33(30,31)9-7-15/h3-5,10-12,15H,2,6-9H2,1H3,(H2,26,27)

InChIKey

WRUWGLUCNBMGPS-UHFFFAOYSA-N

SMILES

Software	SMILES
OpenEye OEToolkits 1.7.6	CCN1C=C(c2c(cc(s2)C(=NC3CCS(=O)(=O)CC3)N)C1=O)c4cccc(c4)C(F)(F)F
CACTVS 3.385	CCN1C=C(c2cccc(c2)C(F)(F)F)c3sc(cc3C1=O)C(N)=NC4CC[S](=O)(=O)CC4
OpenEye OEToolkits 1.7.6	CCN1C=C(c2c(cc(s2)/C(=N/C3CCS(=O)(=O)CC3)/N)C1=O)c4cccc(c4)C(F)(F)F

Formula

C22 H22 F3 N3 O3 S2

Name

N'-[1,1-bis(oxidanylidene)thian-4-yl]-5-ethyl-4-oxidanylidene-7-[3-(trifluoromethyl)phenyl]thieno[3,2-c]pyridine-2-carboximidamide

PDB chain

6v17 Chain A Residue 302 [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	6v17 Structural Basis of Inhibitor Selectivity in the BRD7/9 Subfamily of Bromodomains.
Resolution	2.05 Å
Binding residue (original residue number in PDB)	F155 F156 V160 I164 N211 K212 Y217
Binding residue (residue number reindexed from 1)	F24 F25 V29 I33 N80 K81 Y86
Annotation score	1
Binding affinity	MOAD: Kd=148nM

Enzymatic activity

Enzyme Commision number

External links

PDB	RCSB:6v17, PDBe:6v17, PDBj:6v17
PDBsum	6v17
PubMed	32091206
UniProt	Q9NPI1\|BRD7_HUMAN Bromodomain-containing protein 7 (Gene Name=BRD7)

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