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Structure of PDB 6v17 Chain B Binding Site BS01

Receptor Information
>6v17 Chain B (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 IDH1B
InChIInChI=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)
InChIKeyWRUWGLUCNBMGPS-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6CCN1C=C(c2c(cc(s2)C(=NC3CCS(=O)(=O)CC3)N)C1=O)c4cccc(c4)C(F)(F)F
CACTVS 3.385CCN1C=C(c2cccc(c2)C(F)(F)F)c3sc(cc3C1=O)C(N)=NC4CC[S](=O)(=O)CC4
OpenEye OEToolkits 1.7.6CCN1C=C(c2c(cc(s2)/C(=N/C3CCS(=O)(=O)CC3)/N)C1=O)c4cccc(c4)C(F)(F)F
FormulaC22 H22 F3 N3 O3 S2
NameN'-[1,1-bis(oxidanylidene)thian-4-yl]-5-ethyl-4-oxidanylidene-7-[3-(trifluoromethyl)phenyl]thieno[3,2-c]pyridine-2-carboximidamide
ChEMBLCHEMBL3769507
DrugBank
ZINCZINC000231374665
PDB chain6v17 Chain B Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB6v17 Structural Basis of Inhibitor Selectivity in the BRD7/9 Subfamily of Bromodomains.
Resolution2.05 Å
Binding residue
(original residue number in PDB)		F155 F156 I164 A165 Y210 N211 K212 T215 Y217
Binding residue
(residue number reindexed from 1)		F24 F25 I33 A34 Y79 N80 K81 T84 Y86
Annotation score1
Binding affinityMOAD: Kd=148nM
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:6v17, PDBe:6v17, PDBj:6v17
PDBsum6v17
PubMed32091206
UniProtQ9NPI1|BRD7_HUMAN Bromodomain-containing protein 7 (Gene Name=BRD7)

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