Structure of PDB 5g3w Chain B Binding Site BS02

Receptor Information
>5g3w Chain B (length=369) Species: 517 (Bordetella) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HAIGYVWNTLYGWVDTGTGSLAAANLTARMQPISHHLAHPDTKRRFHELV
CASGQIEHLTPIAAVAATDADILRAHSAAHLENMKRVSNLPTGGDTGDGI
TMMGNGGLEIARLSAGGAVELTRRVATGELSAGYALVNPPGHHAPHNAAM
GFCIFNNTSVAAGYARAVLGMERVAILDWDVHHGNGTQDIWWNDPSVLTI
SLHQHLCFPPDSGYSTERGAGNGHGYNINVPLPPGSGNAAYLHAMDQVVL
PALRAYRPQLIIVGSGFDASMLDPLARMMVTADGFRQMARRTIDCAADIC
DGRIVFVQEGGYSPHYLPFCGLAVIEELTGVRSLPDPYHEFLAGMGGNTL
LDAERAAIEEIVPLLADIR
Ligand information
Ligand IDC65
InChIInChI=1S/C15H13N3O2/c19-15(18-20)11-8-12-6-9-14(10-7-12)17-16-13-4-2-1-3-5-13/h1-11,20H,(H,18,19)/b11-8+,17-16+
InChIKeyFBLBOLZQIKQUIK-USZUYCLASA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1ccc(cc1)/N=N/c2ccc(cc2)/C=C/C(=O)NO
ACDLabs 12.01c1cccc(c1)\N=N\c2ccc(cc2)\C=C\C(NO)=O
OpenEye OEToolkits 1.7.6c1ccc(cc1)N=Nc2ccc(cc2)C=CC(=O)NO
CACTVS 3.385ONC(=O)C=Cc1ccc(cc1)N=Nc2ccccc2
CACTVS 3.385ONC(=O)/C=C/c1ccc(cc1)N=Nc2ccccc2
FormulaC15 H13 N3 O2
Name(2E)-N-hydroxy-3-{4-[(E)-phenyldiazenyl]phenyl}prop-2-enamide
ChEMBL
DrugBank
ZINCZINC000584905532
PDB chain5g3w Chain B Residue 377 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB5g3w Toward Photopharmacological Antimicrobial Chemotherapy Using Photoswitchable Amidohydrolase Inhibitors.
Resolution1.6 Å
Binding residue
(original residue number in PDB)		L21 I100 H142 H143 F152 D180 H182 F208 D268 Y312
Binding residue
(residue number reindexed from 1)		L21 I100 H142 H143 F152 D180 H182 F208 D268 Y312
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.38,IC50=0.042uM
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:5g3w, PDBe:5g3w, PDBj:5g3w
PDBsum5g3w
PubMed27756124
UniProtQ70I53|HDAH_ALCSD Histone deacetylase-like amidohydrolase (Gene Name=hdaH)

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