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5A2S

Potent, selective and CNS-penetrant tetrasubstituted cyclopropane class IIa histone deacetylase (HDAC) inhibitors

Functional Information from GO Data
ChainGOidnamespacecontents
A0000118cellular_componenthistone deacetylase complex
A0004407molecular_functionhistone deacetylase activity
A0006325biological_processchromatin organization
A0016575biological_processhistone deacetylation
B0000118cellular_componenthistone deacetylase complex
B0004407molecular_functionhistone deacetylase activity
B0006325biological_processchromatin organization
B0016575biological_processhistone deacetylation
Functional Information from PDB Data
site_idAC1
Number of Residues13
DetailsBINDING SITE FOR RESIDUE OTF A 1
ChainResidue
AZN2
AHIS842
APHE871
AASP934
AGLY975
AGLU677
AARG681
AGLY696
AHIS802
AHIS803
AGLY811
APHE812
AASP840

site_idAC2
Number of Residues4
DetailsBINDING SITE FOR RESIDUE ZN A 2
ChainResidue
AOTF1
AASP840
AHIS842
AASP934

site_idAC3
Number of Residues4
DetailsBINDING SITE FOR RESIDUE ZN A 3
ChainResidue
ACYS667
ACYS669
AHIS675
ACYS751

site_idAC4
Number of Residues5
DetailsBINDING SITE FOR RESIDUE NA A 4
ChainResidue
AASP838
AASP840
AHIS842
ASER861
ALEU862

site_idAC5
Number of Residues10
DetailsBINDING SITE FOR RESIDUE OTF B 1
ChainResidue
BZN2
BHIS802
BHIS803
BPHE812
BASP840
BHIS842
BPHE871
BASP934
BGLY975
BHOH2001

site_idAC6
Number of Residues4
DetailsBINDING SITE FOR RESIDUE ZN B 2
ChainResidue
BOTF1
BASP840
BHIS842
BASP934

site_idAC7
Number of Residues4
DetailsBINDING SITE FOR RESIDUE ZN B 3
ChainResidue
BCYS667
BCYS669
BHIS675
BCYS751

site_idAC8
Number of Residues5
DetailsBINDING SITE FOR RESIDUE NA B 4
ChainResidue
BASP838
BASP840
BHIS842
BSER861
BLEU862

Functional Information from SwissProt/UniProt
site_idSWS_FT_FI1
Number of Residues2
DetailsACT_SITE: ACT_SITE => ECO:0000250
ChainResidueDetails
AHIS803
BHIS803

site_idSWS_FT_FI2
Number of Residues8
DetailsBINDING: BINDING => ECO:0000250
ChainResidueDetails
ACYS667
ACYS669
AHIS675
ACYS751
BCYS667
BCYS669
BHIS675
BCYS751

218500

PDB entries from 2024-04-17

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