Structure of PDB 6phz Chain B Binding Site BS03

Receptor Information

>6phz Chain B (length=344) Species: 1658765 (Marinobacter subterrani)

GSMKTVFSPLHSRRHVKTELDGGLLIEPHEKPSRAETILARVKDQALGEI
LEPEEFGLGPVKRVHTADYVSFLETCWDEWVAAGKRGEAIPTFWVGRGMR
ARLPKDIDGRLGYYSLGADTSISDGTWEAARASANVALTAQKLVAEGERA
AFALCRPPGHHAHADVFGGYCFFNNAAIAAQAFRDQGYGKVAVLDVDFHH
GNGTQAIFYDRSDVLTISLHGDPDLVFPHFLGFEDETGEGDGEAYNLNIV
FPPDTPFSIWSQGLEKACERIRTFAPDALVVALGVDTFEEDPISFFKLTS
GDYLKLGKRLEQLGLPTVFTMEGGYDVDAIGVNAVNVMQGFEGK

Ligand information

• Ligand ID: FKS
• InChI: InChI=1S/C10H21F3N2O2/c11-10(12,13)9(16,17)5-2-1-3-7-15-8-4-6-14/h15-17H,1-8,14H2
• InChIKey: IVRAKANOVJJYCX-UHFFFAOYSA-N
• SMILES:
  OpenEye OEToolkits 1.9.2: C(CCC(C(F)(F)F)(O)O)CCNCCCN
  CACTVS 3.385: NCCCNCCCCCC(O)(O)C(F)(F)F
  ACDLabs 12.01: C(N)CCNCCCCCC(C(F)(F)F)(O)O
• Formula: C10 H21 F3 N2 O2
• Name: 7-[(3-aminopropyl)amino]-1,1,1-trifluoroheptane-2,2-diol
• ZINC: ZINC000263620577
• PDB chain: 6phz Chain B Residue 406

Receptor-Ligand Complex Structure

Structure summary

• PDB: 6phz Structure and Function of the Acetylpolyamine Amidohydrolase from the Deep Earth HalophileMarinobacter subterrani.
• Resolution: 2.0 Å
• Binding residue (original residue number in PDB): E17 L18 D19 D117 P156 H158 H159 G167 Y168 D195 H197 F225 E320 G321 Y323
• Binding residue (residue number reindexed from 1): E19 L20 D21 D119 P158 H160 H161 G169 Y170 D197 H199 F227 E322 G323 Y325
• Annotation score: 1
• Binding affinity: MOAD: ic50=350uM
  PDBbind-CN: -logKd/Ki=3.46,IC50=350uM

Gene Ontology

Molecular Function

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

Biological Process

• GO:0006338 chromatin remodeling

External links

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