Structure of PDB 6pht Chain B Binding Site BS01

Receptor Information

>6pht Chain B (length=343) Species: 1658765 (Marinobacter subterrani)

SMKTVFSPLHSRRHVKTELDGGLLIEPHEKPSRAETILARVKDQALGEIL
EPEEFGLGPVKRVHTADYVSFLETCWDEWVAAGKRGEAIPTFWVGRGMRA
RLPKDIDGRLGYYSLGADTSISDGTWEAARASANVALTAQKLVAEGERAA
FALCRPPGHHAHADVFGGYCFFNNAAIAAQAFRDQGYGKVAVLDVDFHHG
NGTQAIFYDRSDVLTISLHGDPDLVFPHFLGFEDETGEGDGEAYNLNIVF
PPDTPFSIWSQGLEKACERIRTFAPDALVVALGVDTFEEDPISFFKLTSG
DYLKLGKRLEQLGLPTVFTMEGGYDVDAIGVNAVNVMQGFEGK

Ligand information

• Ligand ID: OKP
• InChI: InChI=1S/C8H21BN2O2/c10-6-4-8-11-7-3-1-2-5-9(12)13/h11-13H,1-8,10H2
• InChIKey: WPADTVBHZOIAHR-UHFFFAOYSA-N
• SMILES:
  CACTVS 3.385: NCCCNCCCCCB(O)O
  ACDLabs 12.01: C(B(O)O)CCCCNCCCN
  OpenEye OEToolkits 2.0.7: B(CCCCCNCCCN)(O)O
• Formula: C8 H21 B N2 O2
• Name: {5-[(3-aminopropyl)amino]pentyl}boronic acid
• ChEMBL: CHEMBL3546227
• ZINC: ZINC000170188501
• PDB chain: 6pht Chain B Residue 401

Receptor-Ligand Complex Structure

Structure summary

• PDB: 6pht Structure and Function of the Acetylpolyamine Amidohydrolase from the Deep Earth HalophileMarinobacter subterrani.
• Resolution: 1.8 Å
• Binding residue (original residue number in PDB): H158 H159 G167 Y168 D195 H197 F225 D284 G321 Y323
• Binding residue (residue number reindexed from 1): H159 H160 G168 Y169 D196 H198 F226 D285 G322 Y324
• Annotation score: 1
• Binding affinity: MOAD: ic50=390uM

Gene Ontology

Molecular Function

• GO:0004407 histone deacetylase activity
• GO:0046872 metal ion binding

Biological Process

• GO:0006338 chromatin remodeling

External links

• PDB: RCSB:6pht, PDBe:6pht, PDBj:6pht
• PDBsum: 6pht
• PubMed: 31436969
• UniProt: A0A0J7JFD7