Structure of PDB 5o3g Chain A Binding Site BS01

Receptor Information

>5o3g 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

9J8

InChI

InChI=1S/C25H26ClN5O2/c1-5-7-19(25(32)27-6-2)23-24-30-29-15(3)31(24)21-13-12-18(33-4)14-20(21)22(28-23)16-8-10-17(26)11-9-16/h5,8-14,19,23H,1,6-7H2,2-4H3,(H,27,32)/t19-,23+/m1/s1

InChIKey

BBDSCBLVVIKKIF-XXBNENTESA-N

SMILES

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

Formula

C25 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-pent-4-enamide

ChEMBL

DrugBank

ZINC

PDB chain

5o3g 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	5o3g Optimization of a "bump-and-hole" approach to allele-selective BET bromodomain inhibition.
Resolution	1.85 Å
Binding residue (original residue number in PDB)	W370 P371 Y386 Y428 N429 H433 V435 M438
Binding residue (residue number reindexed from 1)	W25 P26 Y41 Y83 N84 H88 V90 M93
Annotation score	1

Enzymatic activity

Enzyme Commision number

External links

PDB	RCSB:5o3g, PDBe:5o3g, PDBj:5o3g
PDBsum	5o3g
PubMed	29732121
UniProt	P25440\|BRD2_HUMAN Bromodomain-containing protein 2 (Gene Name=BRD2)

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