Structure of PDB 6v1b Chain B Binding Site BS01

Receptor Information

>6v1b Chain B (length=113) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

STPIQQLLEHFLRQLQRKDPHGFFAFPVTDAIAPGYSMIIKHPMDFGTMK
DKIVANEYKSVTEFKADFKLMCDNAMTYNRPDTVYYKLAKKILHAGFKMM
SKERLLALKRSMS

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

6v1b Chain B Residue 301 [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	6v1b Structural Basis of Inhibitor Selectivity in the BRD7/9 Subfamily of Bromodomains.
Resolution	1.35 Å
Binding residue (original residue number in PDB)	F160 F161 V165 I169 Y215 N216 R217 T220 Y222
Binding residue (residue number reindexed from 1)	F23 F24 V28 I32 Y78 N79 R80 T83 Y85
Annotation score	1
Binding affinity	MOAD: Kd=37nM

Enzymatic activity

Enzyme Commision number

External links

PDB	RCSB:6v1b, PDBe:6v1b, PDBj:6v1b
PDBsum	6v1b
PubMed	32091206
UniProt	Q9H8M2\|BRD9_HUMAN Bromodomain-containing protein 9 (Gene Name=BRD9)

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