Structure of PDB 6ww8 Chain A Binding Site BS01

Receptor Information

>6ww8 Chain A (length=131) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

TNPPPPETSNPNKPKRQTNQLQYLLRVVLKTLWKHQFAWPFQQPVDAVKL
NLPDYYKIIKTPMDMGTIKKRLENNYYWNAQECIQDFNTMFTNCYIYNKP
GDDIVLMAEALEKLFLQKINELPTEETEIMI

Ligand information

Ligand ID

YR0

InChI

InChI=1S/C31H32N6O4S/c1-35(2)30(39)24-15-20-17-32-31(34-29(20)37(24)22-5-3-4-6-22)33-21-9-7-19(8-10-21)23-18-42-28-25(38)16-26(41-27(23)28)36-11-13-40-14-12-36/h7-10,15-18,22H,3-6,11-14H2,1-2H3,(H,32,33,34)

InChIKey

XJKTXWSMMWPNTP-UHFFFAOYSA-N

SMILES

Software	SMILES
ACDLabs 12.01	O=C2C=C(N1CCOCC1)Oc3c(csc23)c4ccc(cc4)Nc5ncc6cc(C(=O)N(C)C)n(c6n5)C7CCCC7
OpenEye OEToolkits 2.0.7	CN(C)C(=O)c1cc2cnc(nc2n1C3CCCC3)Nc4ccc(cc4)c5csc6c5OC(=CC6=O)N7CCOCC7
CACTVS 3.385	CN(C)C(=O)c1cc2cnc(Nc3ccc(cc3)c4csc5C(=O)C=C(Oc45)N6CCOCC6)nc2n1C7CCCC7

Formula

C31 H32 N6 O4 S

Name

7-cyclopentyl-N,N-dimethyl-2-({4-[5-(morpholin-4-yl)-7-oxo-7H-thieno[3,2-b]pyran-3-yl]phenyl}amino)-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide

PDB chain

6ww8 Chain A Residue 201 [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	6ww8 A triple action CDK4/6-PI3K-BET inhibitor with augmented cancer cell cytotoxicity.
Resolution	2.302 Å
Binding residue (original residue number in PDB)	W81 P82 V87 L92 N140
Binding residue (residue number reindexed from 1)	W39 P40 V45 L50 N98
Annotation score	1

Enzymatic activity

Enzyme Commision number

External links

PDB	RCSB:6ww8, PDBe:6ww8, PDBj:6ww8
PDBsum	6ww8
PubMed	32793389
UniProt	O60885\|BRD4_HUMAN Bromodomain-containing protein 4 (Gene Name=BRD4)

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