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BioLiP

Structure of PDB 6pht Chain C Binding Site BS01

Receptor Information
>6pht Chain C (length=343) Species: 1658765 (Marinobacter subterrani) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SMKTVFSPLHSRRHVKTELDGGLLIEPHEKPSRAETILARVKDQALGEIL
EPEEFGLGPVKRVHTADYVSFLETCWDEWVAAGKRGEAIPTFWVGRGMRA
RLPKDIDGRLGYYSLGADTSISDGTWEAARASANVALTAQKLVAEGERAA
FALCRPPGHHAHADVFGGYCFFNNAAIAAQAFRDQGYGKVAVLDVDFHHG
NGTQAIFYDRSDVLTISLHGDPDLVFPHFLGFEDETGEGDGEAYNLNIVF
PPDTPFSIWSQGLEKACERIRTFAPDALVVALGVDTFEEDPISFFKLTSG
DYLKLGKRLEQLGLPTVFTMEGGYDVDAIGVNAVNVMQGFEGK
Ligand information
Ligand IDOKP
InChIInChI=1S/C8H21BN2O2/c10-6-4-8-11-7-3-1-2-5-9(12)13/h11-13H,1-8,10H2
InChIKeyWPADTVBHZOIAHR-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385NCCCNCCCCCB(O)O
ACDLabs 12.01C(B(O)O)CCCCNCCCN
OpenEye OEToolkits 2.0.7B(CCCCCNCCCN)(O)O
FormulaC8 H21 B N2 O2
Name{5-[(3-aminopropyl)amino]pentyl}boronic acid
ChEMBLCHEMBL3546227
DrugBank
ZINCZINC000170188501
PDB chain6pht Chain C Residue 401 [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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PDB6pht Structure and Function of the Acetylpolyamine Amidohydrolase from the Deep Earth HalophileMarinobacter subterrani.
Resolution1.8 Å
Binding residue
(original residue number in PDB)		D117 H158 H159 G167 Y168 D195 H197 F225 D284 G321 Y323
Binding residue
(residue number reindexed from 1)		D118 H159 H160 G168 Y169 D196 H198 F226 D285 G322 Y324
Annotation score1
Binding affinityMOAD: ic50=390uM
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

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