Structure of PDB 7zzw Chain A
Receptor sequence
>7zzwA (length=367) Species:
9606
(Homo sapiens) [
Search protein sequence
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KKKVCYYYDGDIGNYYYGQGHPMKPHRIRMTHNLLLNYGLYRKMEIYRPH
KATAEEMTKYHSDEYIKFLRSIRPDNMSEYSKQMQRFNVGEDCPVFDGLF
EFCQLSTGGSVAGAVKLNRQQTDMAVNWAGGLHHAKKSEASGFCYVNDIV
LAILELLKYHQRVLYIDIDIHHGDGVEEAFYTTDRVMTVSFHKYGEYFPG
TGDLRDIGAGKGKYYAVNFPMRDGIDDESYGQIFKPIISKVMEMYQPSAV
VLQCGADSLSGDRLGCFNLTVKGHAKCVEVVKTFNLPLLMLGGGGYTIRN
VARCWTYETAVALDCEIPNELPYNDYFEYFGPDFKLHISPSNMTNQNTPE
YMEKIKQRLFENLRMLP
3D structure
PDB
7zzw
Fragment-Based Discovery of a Novel, Brain Penetrant, Orally Active HDAC2 Inhibitor.
Chain
A
Resolution
1.73 Å
3D
structure
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Enzymatic activity
Enzyme Commision number
3.5.1.-
3.5.1.98
: histone deacetylase.
Interaction with ligand
Site
#
Ligand
Ligand
chain
Binding residues on receptor
(original residue number in PDB)
Binding residues on receptor
(residue number reindexed from 1)
Binding affinity
BS01
ZN
A
D181 H183 D269
D169 H171 D257
BS02
CA
A
D179 I180 D181 H183 S202 F203
D167 I168 D169 H171 S190 F191
BS03
KKW
A
Y29 M35 D104 G143 L144 H145 H146 G154 F155 C156 D181 H183 F210 G305 G306 Y308
Y17 M23 D92 G131 L132 H133 H134 G142 F143 C144 D169 H171 F198 G293 G294 Y296
BS04
KZF
A
D21 D23 R60
D9 D11 R48
Gene Ontology
Molecular Function
GO:0003682
chromatin binding
GO:0003723
RNA binding
GO:0004407
histone deacetylase activity
GO:0005515
protein binding
GO:0016787
hydrolase activity
GO:0019213
deacetylase activity
GO:0019899
enzyme binding
GO:0031072
heat shock protein binding
GO:0031492
nucleosomal DNA binding
GO:0033558
protein lysine deacetylase activity
GO:0042393
histone binding
GO:0042826
histone deacetylase binding
GO:0051059
NF-kappaB binding
GO:0061629
RNA polymerase II-specific DNA-binding transcription factor binding
GO:0140297
DNA-binding transcription factor binding
GO:0160008
protein decrotonylase activity
GO:0160009
histone decrotonylase activity
GO:0160010
protein de-2-hydroxyisobutyrylase activity
GO:1990841
promoter-specific chromatin binding
Biological Process
GO:0000122
negative regulation of transcription by RNA polymerase II
GO:0001975
response to amphetamine
GO:0003300
cardiac muscle hypertrophy
GO:0006325
chromatin organization
GO:0006338
chromatin remodeling
GO:0008284
positive regulation of cell population proliferation
GO:0009410
response to xenobiotic stimulus
GO:0009913
epidermal cell differentiation
GO:0010718
positive regulation of epithelial to mesenchymal transition
GO:0010944
negative regulation of transcription by competitive promoter binding
GO:0010977
negative regulation of neuron projection development
GO:0016358
dendrite development
GO:0030336
negative regulation of cell migration
GO:0030512
negative regulation of transforming growth factor beta receptor signaling pathway
GO:0031000
response to caffeine
GO:0031507
heterochromatin formation
GO:0032496
response to lipopolysaccharide
GO:0032732
positive regulation of interleukin-1 production
GO:0032760
positive regulation of tumor necrosis factor production
GO:0032922
circadian regulation of gene expression
GO:0032967
positive regulation of collagen biosynthetic process
GO:0034605
cellular response to heat
GO:0035094
response to nicotine
GO:0036211
protein modification process
GO:0042220
response to cocaine
GO:0042475
odontogenesis of dentin-containing tooth
GO:0042659
regulation of cell fate specification
GO:0042733
embryonic digit morphogenesis
GO:0043066
negative regulation of apoptotic process
GO:0043433
negative regulation of DNA-binding transcription factor activity
GO:0045347
negative regulation of MHC class II biosynthetic process
GO:0045862
positive regulation of proteolysis
GO:0045892
negative regulation of DNA-templated transcription
GO:0045893
positive regulation of DNA-templated transcription
GO:0045944
positive regulation of transcription by RNA polymerase II
GO:0048149
behavioral response to ethanol
GO:0048511
rhythmic process
GO:0048714
positive regulation of oligodendrocyte differentiation
GO:0055093
response to hyperoxia
GO:0060789
hair follicle placode formation
GO:0061000
negative regulation of dendritic spine development
GO:0061029
eyelid development in camera-type eye
GO:0061198
fungiform papilla formation
GO:0070301
cellular response to hydrogen peroxide
GO:0071300
cellular response to retinoic acid
GO:0071560
cellular response to transforming growth factor beta stimulus
GO:0097305
response to alcohol
GO:1902437
positive regulation of male mating behavior
GO:1902455
negative regulation of stem cell population maintenance
GO:1902459
positive regulation of stem cell population maintenance
GO:1903351
cellular response to dopamine
GO:1904645
response to amyloid-beta
GO:2000273
positive regulation of signaling receptor activity
GO:2000736
regulation of stem cell differentiation
GO:2000757
negative regulation of peptidyl-lysine acetylation
Cellular Component
GO:0000118
histone deacetylase complex
GO:0000781
chromosome, telomeric region
GO:0000785
chromatin
GO:0005634
nucleus
GO:0005654
nucleoplasm
GO:0005737
cytoplasm
GO:0016581
NuRD complex
GO:0032991
protein-containing complex
GO:0035098
ESC/E(Z) complex
GO:0070822
Sin3-type complex
View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB
RCSB:7zzw
,
PDBe:7zzw
,
PDBj:7zzw
PDBsum
7zzw
PubMed
36262388
UniProt
Q92769
|HDAC2_HUMAN Histone deacetylase 2 (Gene Name=HDAC2)
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