Structure of PDB 5o3f Chain A Binding Site BS01

Receptor Information

>5o3f Chain A (length=110) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

LSEQLKHCNGILKELLSKKHAAYAWPFYKPVDASALGVHDYHDIIKHPMD
LSTVKRKMENRDYRDAQEFAADVRLMFSNCYKYNPPDHDVVAMARKLQDV
FEFRYAKMPD

Ligand information

Ligand ID

9HT

InChI

InChI=1S/C24H26ClN5O2/c1-5-18(24(31)26-6-2)22-23-29-28-14(3)30(23)20-12-11-17(32-4)13-19(20)21(27-22)15-7-9-16(25)10-8-15/h7-13,18,22H,5-6H2,1-4H3,(H,26,31)/t18-,22+/m1/s1

InChIKey

CNRGCXBSRCBICF-GCJKJVERSA-N

SMILES

Software	SMILES
OpenEye OEToolkits 2.0.6	CCC(C1c2nnc(n2-c3ccc(cc3C(=N1)c4ccc(cc4)Cl)OC)C)C(=O)NCC
CACTVS 3.385	CCNC(=O)[CH](CC)[CH]1N=C(c2ccc(Cl)cc2)c3cc(OC)ccc3n4c(C)nnc14
OpenEye OEToolkits 2.0.6	CC[C@H]([C@H]1c2nnc(n2-c3ccc(cc3C(=N1)c4ccc(cc4)Cl)OC)C)C(=O)NCC
CACTVS 3.385	CCNC(=O)[C@H](CC)[C@@H]1N=C(c2ccc(Cl)cc2)c3cc(OC)ccc3n4c(C)nnc14

Formula

C24 H26 Cl N5 O2

Name

(2~{R})-2-[(4~{S})-6-(4-chlorophenyl)-8-methoxy-1-methyl-4~{H}-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-~{N}-ethyl-butanamide

ChEMBL

DrugBank

ZINC

PDB chain

5o3f Chain A Residue 501 [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	5o3f Optimization of a "bump-and-hole" approach to allele-selective BET bromodomain inhibition.
Resolution	1.75 Å
Binding residue (original residue number in PDB)	W370 P371 F372 V383 Y428 N429 H433 V435
Binding residue (residue number reindexed from 1)	W25 P26 F27 V38 Y83 N84 H88 V90
Annotation score	1

Enzymatic activity

Enzyme Commision number

External links

PDB	RCSB:5o3f, PDBe:5o3f, PDBj:5o3f
PDBsum	5o3f
PubMed	29732121
UniProt	P25440\|BRD2_HUMAN Bromodomain-containing protein 2 (Gene Name=BRD2)

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