Structure of PDB 6zci Chain A Binding Site BS01

Receptor Information

>6zci Chain A (length=126) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

SMNPPPPETSNPNKPKRQTNQLQYLLRVVLKTLWKHQFAWPFQQPVDAVK
LNLPDYYKIIKTPMDMGTIKKRLENNYYWNAQECIQDFNTMFTNCYIYNK
PGDDIVLMAEALEKLFLQKINELPTE

Ligand information

Ligand ID

QFN

InChI

InChI=1S/C22H21ClN4O2/c1-12-10-17(11-25(3)21(12)28)26-19(14-4-6-15(23)7-5-14)18-13(2)24-27(16-8-9-16)20(18)22(26)29/h4-7,10-11,16,19H,8-9H2,1-3H3/t19-/m1/s1

InChIKey

PXGREUPWZAUELV-LJQANCHMSA-N

SMILES

Software	SMILES
OpenEye OEToolkits 2.0.7	Cc1c2c(n(n1)C3CC3)C(=O)N(C2c4ccc(cc4)Cl)C5=CN(C(=O)C(=C5)C)C
CACTVS 3.385	CN1C=C(C=C(C)C1=O)N2[CH](c3ccc(Cl)cc3)c4c(C)nn(C5CC5)c4C2=O
CACTVS 3.385	CN1C=C(C=C(C)C1=O)N2[C@H](c3ccc(Cl)cc3)c4c(C)nn(C5CC5)c4C2=O
OpenEye OEToolkits 2.0.7	Cc1c2c(n(n1)C3CC3)C(=O)N([C@@H]2c4ccc(cc4)Cl)C5=CN(C(=O)C(=C5)C)C

Formula

C22 H21 Cl N4 O2

Name

(4~{R})-4-(4-chlorophenyl)-1-cyclopropyl-5-(1,5-dimethyl-6-oxidanylidene-pyridin-3-yl)-3-methyl-4~{H}-pyrrolo[3,4-c]pyrazol-6-one

PDB chain

6zci 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	6zci BET bromodomain inhibitors regulate keratinocyte plasticity.
Resolution	1.976 Å
Binding residue (original residue number in PDB)	W81 P82 F83 L92 Y139 N140 D145 I146
Binding residue (residue number reindexed from 1)	W40 P41 F42 L51 Y98 N99 D104 I105
Annotation score	1
Binding affinity	BindingDB: IC50=17nM

Enzymatic activity

Enzyme Commision number

External links

PDB	RCSB:6zci, PDBe:6zci, PDBj:6zci
PDBsum	6zci
PubMed	33462494
UniProt	O60885\|BRD4_HUMAN Bromodomain-containing protein 4 (Gene Name=BRD4)

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