Structure of PDB 6phr Chain A Binding Site BS01

Receptor Information
>6phr Chain A (length=346) Species: 1658765 (Marinobacter subterrani) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LGSMKTVFSPLHSRRHVKTELDGGLLIEPHEKPSRAETILARVKDQALGE
ILEPEEFGLGPVKRVHTADYVSFLETCWDEWVAAGKRGEAIPTFWVGRGM
RARLPKDIDGRLGYYSLGADTSISDGTWEAARASANVALTAQKLVAEGER
AAFALCRPPGHHAHADVFGGYCFFNNAAIAAQAFRDQGYGKVAVLDVDFH
HGNGTQAIFYDRSDVLTISLHGDPDLVFPHFLGFEDETGEGDGEAYNLNI
VFPPDTPFSIWSQGLEKACERIRTFAPDALVVALGVDTFEEDPISFFKLT
SGDYLKLGKRLEQLGLPTVFTMEGGYDVDAIGVNAVNVMQGFEGKS
Ligand information
Ligand IDSS9
InChIInChI=1S/C8H20N2S/c9-5-4-7-10-6-2-1-3-8-11/h10-11H,1-9H2
InChIKeyUEAAWEWNMXIYCA-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385NCCCNCCCCCS
ACDLabs 12.01C(N)CCNCCCCCS
OpenEye OEToolkits 1.9.2C(CCNCCCN)CCS
FormulaC8 H20 N2 S
Name5-[(3-aminopropyl)amino]pentane-1-thiol
ChEMBLCHEMBL3040253
DrugBank
ZINCZINC000096282269
PDB chain6phr Chain A Residue 502 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6phr Structure and Function of the Acetylpolyamine Amidohydrolase from the Deep Earth HalophileMarinobacter subterrani.
Resolution1.65 Å
Binding residue
(original residue number in PDB)		E17 D19 D117 H159 Y168 H197 F225 Y323
Binding residue
(residue number reindexed from 1)		E20 D22 D120 H162 Y171 H200 F228 Y326
Annotation score1
Binding affinityMOAD: ic50=160uM
PDBbind-CN: -logKd/Ki=6.70,Kd=0.2uM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0004407 histone deacetylase activity
GO:0046872 metal ion binding
Biological Process
GO:0006338 chromatin remodeling

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Molecular Function
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Biological Process
External links
PDB RCSB:6phr, PDBe:6phr, PDBj:6phr
PDBsum6phr
PubMed31436969
UniProtA0A0J7JFD7

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