Structure of PDB 7dpn Chain B Binding Site BS01

Receptor Information
>7dpn Chain B (length=107) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TNQLQYLHKVVMKALWKHQFAWPFRQPVDAVKLGLPDYHKIIKQPMDMGT
IKRRLENNYYWAASECMQDFNTMFTNCYIYNKPTDDIVLMAQTLEKIFLQ
KVASMPQ
Ligand information
Ligand IDHFU
InChIInChI=1S/C28H23N3O4S/c1-17-12-25-23-13-18(16-36(2,34)35)10-11-24(23)30(15-20-14-29-27(32)26(17)31(20)25)28(33)22-9-5-7-19-6-3-4-8-21(19)22/h3-14H,15-16H2,1-2H3,(H,29,32)
InChIKeySVWVGWHDUPYUFQ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1cc-2n3c1C(=O)NC=C3CN(c4c2cc(cc4)CS(=O)(=O)C)C(=O)c5cccc6c5cccc6
CACTVS 3.385Cc1cc2n3C(=CNC(=O)c13)CN(C(=O)c4cccc5ccccc45)c6ccc(C[S](C)(=O)=O)cc26
FormulaC28 H23 N3 O4 S
Name5-(1-naphthoyl)-11-methyl-8-((methylsulfonyl)methyl)-4,5-dihydro-2,3a1,5-triazadibenzo[cd,h]azulen-1(2H)-one
ChEMBL
DrugBank
ZINC
PDB chain7dpn Chain B 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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PDB7dpn Structure Base Design of A new chemotype of Four-Cycle Compounds as Bromodomain and Extra-Terminal (BET) Inhibitors with The Second Bromodomain Bias and Highly Anti-inflammatory Potency
Resolution1.79999 Å
Binding residue
(original residue number in PDB)		W97 P98 V103 L108 N156 I162 M165
Binding residue
(residue number reindexed from 1)		W22 P23 V28 L33 N81 I87 M90
Annotation score1
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:7dpn, PDBe:7dpn, PDBj:7dpn
PDBsum7dpn
PubMed
UniProtP25440|BRD2_HUMAN Bromodomain-containing protein 2 (Gene Name=BRD2)

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