Structure of PDB 6uvm Chain A Binding Site BS01

Receptor Information
>6uvm 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]
SMNPPPPETSNPNKPKRQTNQLQYLLRVVLKTLWKHQFAWPFQQPVDAVK
LNLPDYYKIIKTPMDMGTIKKRLENNYYWNAQECIQDFNTMFTNCYIYNK
PGDDIVLMAEALEKLFLQKINELPTEE
Ligand information
Ligand IDQJA
InChIInChI=1S/C11H13NOS2/c1-9(13)12-5-4-11(15-8-6-12)10-3-2-7-14-10/h2-3,6-8,11H,4-5H2,1H3/t11-/m0/s1
InChIKeyHQSICPPXMQFZST-NSHDSACASA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(=O)N1CC[C@H](SC=C1)c2cccs2
CACTVS 3.385CC(=O)N1CC[CH](SC=C1)c2sccc2
ACDLabs 12.01CC(N1C=CSC(CC1)c2sccc2)=O
OpenEye OEToolkits 2.0.7CC(=O)N1CCC(SC=C1)c2cccs2
CACTVS 3.385CC(=O)N1CC[C@H](SC=C1)c2sccc2
FormulaC11 H13 N O S2
Name1-[(7S)-7-(thiophen-2-yl)-6,7-dihydro-1,4-thiazepin-4(5H)-yl]ethan-1-one
ChEMBL
DrugBank
ZINC
PDB chain6uvm 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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PDB6uvm Evaluating the Advantages of Using 3D-Enriched Fragments for Targeting BET Bromodomains.
Resolution1.51 Å
Binding residue
(original residue number in PDB)		W81 P82 L94 N140 I146
Binding residue
(residue number reindexed from 1)		W40 P41 L53 N99 I105
Annotation score1
Binding affinityMOAD: Kd=510uM
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:6uvm, PDBe:6uvm, PDBj:6uvm
PDBsum6uvm
PubMed31857841
UniProtO60885|BRD4_HUMAN Bromodomain-containing protein 4 (Gene Name=BRD4)

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