Structure of PDB 9f1j Chain A Binding Site BS01

Receptor Information
>9f1j Chain A (length=124) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MNPPPPETSNPNKPKRQTNQLQYLLRVVLKTLWKHQFAWPFQQPVDAVKL
NLPDYYKIIKTPMDMGTIKKRLENNYYWNAQECIQDFNTMFTNCYIYNKP
GDDIVLMAEALEKLFLQKINELPT
Ligand information
Ligand IDA1H84
InChIInChI=1S/C53H64N8O13/c1-35-49(36(2)74-58-35)38-11-14-42-41(33-38)56-45(60(42)21-20-59-22-27-70-28-23-59)16-10-37-8-12-39(13-9-37)72-24-4-7-46(62)54-18-25-68-29-31-71-32-30-69-26-19-55-48(64)34-73-44-6-3-5-40-50(44)53(67)61(52(40)66)43-15-17-47(63)57-51(43)65/h3,5-6,8-9,11-14,33,43H,4,7,10,15-32,34H2,1-2H3,(H,54,62)(H,55,64)(H,57,63,65)
InChIKeyNNKVZEVLOMCMBP-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Cc1onc(C)c1c2ccc3n(CCN4CCOCC4)c(CCc5ccc(OCCCC(=O)NCCOCCOCCOCCNC(=O)COc6cccc7C(=O)N(C8CCC(=O)NC8=O)C(=O)c67)cc5)nc3c2
OpenEye OEToolkits 2.0.7Cc1c(c(on1)C)c2ccc3c(c2)nc(n3CCN4CCOCC4)CCc5ccc(cc5)OCCCC(=O)NCCOCCOCCOCCNC(=O)COc6cccc7c6C(=O)N(C7=O)C8CCC(=O)NC8=O
FormulaC53 H64 N8 O13
NameN-[2-[2-[2-[2-[2-[2-[2,6-bis(oxidanylidene)piperidin-3-yl]-1,3-bis(oxidanylidene)isoindol-4-yl]oxyethanoylamino]ethoxy]ethoxy]ethoxy]ethyl]-4-[4-[2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(2-morpholin-4-ylethyl)benzimidazol-2-yl]ethyl]phenoxy]butanamide
ChEMBL
DrugBank
ZINC
PDB chain9f1j Chain A Residue 303 [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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PDB9f1j First bromodomain of BRD4 in complex with ISOX-DUAL based degrader 14
Resolution1.13003 Å
Binding residue
(original residue number in PDB)
W81 P82 K91 L92 N140 I146
Binding residue
(residue number reindexed from 1)
W39 P40 K49 L50 N98 I104
Annotation score1
External links
PDB RCSB:9f1j, PDBe:9f1j, PDBj:9f1j
PDBsum9f1j
PubMed
UniProtO60885|BRD4_HUMAN Bromodomain-containing protein 4 (Gene Name=BRD4)

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