Het-PDB Navi2 (PDB: 6EY8)

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Ligands
Code	Name	Link
C4T	~{N}-[(4-chlorophenyl)methyl]-~{N}-methyl-6-oxidanyl-3-(phenylmethyl)-1~{H}-indazole-5-carboxamide	PoSSuM
DMS	Dimethyl sulfoxide	PoSSuM
SO4	Sulfate ion	PoSSuM

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Download interaction data: 6EY8

Code :

6EY8 PDBj RCSB PDB PDBe

Header :

CHAPERONE

Title :

Estimation of relative drug-target residence times by random acceleration molecular dynamics simulation

Release Data :

2018-05-30

Compound :

mol_id	molecule	chains	synonym
1	Heat shock protein HSP 90-alpha	A	Heat shock 86 kDa,HSP86,Lipopolysaccharide-associated protein 2,LPS-associated protein 2,Renal carcinoma antigen NY-REN-38

Source :

mol_id	organism_scientific	organism_common	expression_system
1	Homo sapiens (taxid:9606)	Human	Escherichia coli (taxid:562)
	gene: HSP90AA1, HSP90A, HSPC1, HSPCA

Authors :

Musil, D., Lehmann, M., Buchstaller, H.-P.

Keywords :

CHAPERONE PROTEIN, ATP BINDING, CHAPERONE

Exp. method :

X-RAY DIFFRACTION ( 2.1600 Å )

Citation :

Estimation of Drug-Target Residence Times by tau-Random Acceleration Molecular Dynamics Simulations.

Kokh, D.B.,Amaral, M.,Bomke, J. et al.
(2018) J Chem Theory Comput 14 : 3859 - 3869

Chain :

UniProt :

P07900 (HS90A_HUMAN)

PDB ID: 6EY8