Structure of PDB 6k05 Chain B Binding Site BS01

Receptor Information

>6k05 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 ID

CQF

InChI

InChI=1S/C22H21ClN6/c1-14-26-27-22-10-8-20(25-18-6-4-17(23)5-7-18)19-11-15(3-9-21(19)29(14)22)16-12-24-28(2)13-16/h3-7,9,11-13,20,25H,8,10H2,1-2H3/t20-/m1/s1

InChIKey

MDRXOFSNECSECW-HXUWFJFHSA-N

SMILES

Software	SMILES
OpenEye OEToolkits 2.0.7	Cc1nnc2n1-c3ccc(cc3C(CC2)Nc4ccc(cc4)Cl)c5cnn(c5)C
CACTVS 3.385	Cn1cc(cn1)c2ccc3n4c(C)nnc4CC[C@@H](Nc5ccc(Cl)cc5)c3c2
CACTVS 3.385	Cn1cc(cn1)c2ccc3n4c(C)nnc4CC[CH](Nc5ccc(Cl)cc5)c3c2
OpenEye OEToolkits 2.0.7	Cc1nnc2n1-c3ccc(cc3[C@@H](CC2)Nc4ccc(cc4)Cl)c5cnn(c5)C

Formula

C22 H21 Cl N6

Name

(6~{R})-~{N}-(4-chlorophenyl)-1-methyl-8-(1-methylpyrazol-4-yl)-5,6-dihydro-4~{H}-[1,2,4]triazolo[4,3-a][1]benzazepin-6-amine

PDB chain

6k05 Chain B 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	6k05 Discovery, structural insight, and bioactivities of BY27 as a selective inhibitor of the second bromodomains of BET proteins.
Resolution	1.935 Å
Binding residue (original residue number in PDB)	W97 P98 F99 L108 L110 N156 I162
Binding residue (residue number reindexed from 1)	W22 P23 F24 L33 L35 N81 I87
Annotation score	1
Binding affinity	MOAD: Ki=95.5nM BindingDB: Ki=9.1nM,Kd=45nM

Enzymatic activity

Enzyme Commision number

External links

PDB	RCSB:6k05, PDBe:6k05, PDBj:6k05
PDBsum	6k05
PubMed	31461688
UniProt	P25440\|BRD2_HUMAN Bromodomain-containing protein 2 (Gene Name=BRD2)

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