Structure of PDB 6xuz Chain A Binding Site BS01

Receptor Information

>6xuz Chain A (length=127) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

SMNPPPPETSNPNKPKRQTNQLQYLLRVVLKTLWKHQFAWPFQQPVDAVK
LNLPDYYKIIKTPMDMGTIKKRLENNYYWNAQECIQDFNTMFTNCYIYNK
PGDDIVLMAEALEKLFLQKINELPTEE

Ligand information

Ligand ID

O1W

InChI

InChI=1S/C24H33N9O2/c1-14(2)26-22-24-30-29-17(5)32(24)11-19(27-22)23-28-18-10-25-21(31-7-8-35-13-15(31)3)9-20(18)33(23)16(4)12-34-6/h9-11,14-16H,7-8,12-13H2,1-6H3,(H,26,27)/t15-,16-/m0/s1

InChIKey

JZCZJRBLMNHFSU-HOTGVXAUSA-N

SMILES

Software	SMILES
OpenEye OEToolkits 2.0.7	Cc1nnc2n1cc(nc2NC(C)C)c3nc4cnc(cc4n3C(C)COC)N5CCOCC5C
CACTVS 3.385	COC[CH](C)n1c2cc(ncc2nc1c3cn4c(C)nnc4c(NC(C)C)n3)N5CCOC[CH]5C
OpenEye OEToolkits 2.0.7	Cc1nnc2n1cc(nc2NC(C)C)c3nc4cnc(cc4n3[C@@H](C)COC)N5CCOC[C@@H]5C
CACTVS 3.385	COC[C@H](C)n1c2cc(ncc2nc1c3cn4c(C)nnc4c(NC(C)C)n3)N5CCOC[C@@H]5C

Formula

C24 H33 N9 O2

Name

6-[1-[(2~{S})-1-methoxypropan-2-yl]-6-[(3~{S})-3-methylmorpholin-4-yl]imidazo[4,5-c]pyridin-2-yl]-3-methyl-~{N}-propan-2-yl-[1,2,4]triazolo[4,3-a]pyrazin-8-amine

PDB chain

6xuz Chain A 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	6xuz PI by NMR: Probing CH-pi Interactions in Protein-Ligand Complexes by NMR Spectroscopy.
Resolution	1.07 Å
Binding residue (original residue number in PDB)	W81 P82 F83 V87 K91 L92 N140 I146
Binding residue (residue number reindexed from 1)	W40 P41 F42 V46 K50 L51 N99 I105
Annotation score	1

Enzymatic activity

Enzyme Commision number

External links

PDB	RCSB:6xuz, PDBe:6xuz, PDBj:6xuz
PDBsum	6xuz
PubMed	32421895
UniProt	O60885\|BRD4_HUMAN Bromodomain-containing protein 4 (Gene Name=BRD4)

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