Structure of PDB 5g1c Chain A Binding Site BS02

Receptor Information
>5g1c Chain A (length=370) Species: 507 (Alcaligenes) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HHAIGYVWNTLYGWVDTGTGSLAAANLTARMQPISHHLAHPDTKRRFHEL
VCASGQIEHLTPIAAVAATDADILRAHSAAHLENMKRVSNLPTGGDTGDG
ITMMGNGGLEIARLSAGGAVELTRRVATGELSAGYALVNPPGHHAPHNAA
MGFCIFNNTSVAAGYARAVLGMERVAILDWDVHHGNGTQDIWWNDPSVLT
ISLHQHLCFPPDSGYSTERGAGNGHGYNINVPLPPGSGNAAYLHAMDQVV
LPALRAYRPQLIIVGSGFDASMLDPLARMMVTADGFRQMARRTIDCAADI
CDGRIVFVQEGGYSPHYLPFCGLAVIEELTGVRSLPDPYHEFLAGMGGNT
LLDAERAAIEEIVPLLADIR
Ligand information
Ligand ID9RB
InChIInChI=1S/C15H17N5O2/c1-10-15(11(2)20(3)18-10)17-16-13-7-4-12(5-8-13)6-9-14(21)19-22/h4-9,22H,1-3H3,(H,19,21)/b9-6+,17-16+
InChIKeyGGZOJTXQALEQJU-OUWLFTCQSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.5Cc1c(c(n(n1)C)C)/N=N/c2ccc(cc2)/C=C/C(=O)NO
CACTVS 3.385Cn1nc(C)c(N=Nc2ccc(\C=C\C(=O)NO)cc2)c1C
OpenEye OEToolkits 2.0.5Cc1c(c(n(n1)C)C)N=Nc2ccc(cc2)C=CC(=O)NO
CACTVS 3.385Cn1nc(C)c(N=Nc2ccc(C=CC(=O)NO)cc2)c1C
FormulaC15 H17 N5 O2
Name(2E)-N-hydroxy-3-{4-[(E)-(1,3,5-trimethyl-1H-pyrazol-4-yl)diazenyl]phenyl}prop-2-enamide
ChEMBL
DrugBank
ZINCZINC000584905493
PDB chain5g1c Chain A Residue 373 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB5g1c Toward Photopharmacological Antimicrobial Chemotherapy Using Photoswitchable Amidohydrolase Inhibitors.
Resolution1.81 Å
Binding residue
(original residue number in PDB)		L21 H142 H143 G151 F152 D180 H182 F208 Y312
Binding residue
(residue number reindexed from 1)		L22 H143 H144 G152 F153 D181 H183 F209 Y313
Annotation score1
Binding affinityMOAD: ic50=0.14uM
PDBbind-CN: -logKd/Ki=6.85,IC50=0.14uM
Enzymatic activity
Enzyme Commision number 3.5.1.-
Gene Ontology
Molecular Function
GO:0004407 histone deacetylase activity
GO:0016787 hydrolase activity
GO:0046872 metal ion binding
Biological Process
GO:0000122 negative regulation of transcription by RNA polymerase II
GO:0006338 chromatin remodeling

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:5g1c, PDBe:5g1c, PDBj:5g1c
PDBsum5g1c
PubMed27756124
UniProtQ70I53|HDAH_ALCSD Histone deacetylase-like amidohydrolase (Gene Name=hdaH)

[Back to BioLiP]