Structure of PDB 6x7c Chain A Binding Site BS01

Receptor Information
>6x7c Chain A (length=127) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NPPPPETSNPNKPKRQTNQLQYLLRVVLKTLWKHQFAWPFQQPVDAVKLN
LPDYYKIIKTPMDMGTIKKRLENNYYWNAQECIQDFNTMFTNCYIYNKPG
DDIVLMAEALEKLFLQKINELPTEETE
Ligand information
Ligand IDKV9
InChIInChI=1S/C26H23N3O6S/c30-20-12-22(29-4-6-32-7-5-29)35-24-19(15-36-25(20)24)17-10-18(23-21(11-17)33-8-9-34-23)26(31)28-14-16-2-1-3-27-13-16/h1-3,10-13,15H,4-9,14H2,(H,28,31)
InChIKeyZMMQGCYUYDMFPB-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O1CCOc2c1cc(cc2C(=O)NCc3cnccc3)c4c5OC(=CC(=O)c5sc4)N6CCOCC6
OpenEye OEToolkits 2.0.7c1cc(cnc1)CNC(=O)c2cc(cc3c2OCCO3)c4csc5c4OC(=CC5=O)N6CCOCC6
CACTVS 3.385O=C(NCc1cccnc1)c2cc(cc3OCCOc23)c4csc5C(=O)C=C(Oc45)N6CCOCC6
FormulaC26 H23 N3 O6 S
Name7-[5-(morpholin-4-yl)-7-oxo-7H-thieno[3,2-b]pyran-3-yl]-N-[(pyridin-3-yl)methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide
ChEMBL
DrugBank
ZINC
PDB chain6x7c Chain A Residue 201 [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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PDB6x7c Design of thienopyranone-based BET inhibitors that bind multiple synthetic lethality targets.
Resolution2.7 Å
Binding residue
(original residue number in PDB)		W81 P82 Q85 V87 L92 N140
Binding residue
(residue number reindexed from 1)		W38 P39 Q42 V44 L49 N97
Annotation score1
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:6x7c, PDBe:6x7c, PDBj:6x7c
PDBsum6x7c
PubMed32694708
UniProtO60885|BRD4_HUMAN Bromodomain-containing protein 4 (Gene Name=BRD4)

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