scPDB - 5auu entry

Protein Data Bank Entry:

PDB ID : 5auu

Resolution :1.700 Å

Experimental Method : X-ray

Deposition Date : 2015-06-10

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Death-associated protein kinase 1
ID:	DAPK1_HUMAN
AC:	P53355
Organism:	Homo sapiens
Reign:	Eukaryota
TaxID:	9606
EC Number:	2.7.11.1

Chains:

Chain Name:	Percentage of Residues within binding site
A	100 %

Ligand binding site composition:

B-Factor:	24.103
Number of residues:	25
Including
Standard Amino Acids:	24
Non Standard Amino Acids:	0
Water Molecules:	1
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.930	438.750

% Hydrophobic	% Polar
52.31	47.69
According to VolSite

Ligand :

HET Code:	LU2
Formula:	C15H9O6
Molecular weight:	285.228 g/mol
DrugBank ID:	-
Buried Surface Area:	77.37 %
Polar Surface area:	110.05 Å2

Number of
H-Bond Acceptors:	6
H-Bond Donors:	3
Rings:	3
Aromatic rings:	2
Anionic atoms:	1
Cationic atoms:	0
Rule of Five Violation:	0
Rotatable Bonds:	1

Mass center Coordinates

X	Y	Z
-23.0249	3.975	-9.10352

Binding mode :

What is Poseview ?

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Image generated by PoseView

Protein

Binding Site

Ligand

Interaction pattern

hydrophobic (CA)

aromatic (CZ)

hydrogen bond acceptor (O)

hydrogen bond acceptor/donor (OG)

hydrogen bond donor (N)

positively ionized (NZ)

negatively ionized (OD1)

metal (ZN)

Legend:

Represent the protein/ligand binding mode, centered on the ligand
Dashed lines represents hydrogen bonds and metal interactions
Green residue labels for amino acids with hydrophobic contacts (green lines) to the ligand

Image generated using PoseView by BioSolveIT

Ligand	Protein		Interaction
Atom	Atom	Residue	Distance (Å)	Angle (°)	Type
C3	CD1	LEU- 19	4.04	0	Hydrophobic	false
C4	CB	LEU- 19	4.44	0	Hydrophobic	false
C5	CG1	VAL- 27	4.18	0	Hydrophobic	false
C2	CB	ALA- 40	3.46	0	Hydrophobic	false
O5	NZ	LYS- 42	2.87	167.61	H-Bond (Protein Donor)	false
C11	CD	LYS- 42	3.47	0	Hydrophobic	false
O5	OE2	GLU- 64	2.53	147.41	H-Bond (Ligand Donor)	false
C13	CD1	LEU- 68	4.28	0	Hydrophobic	false
C14	CD2	LEU- 68	4.15	0	Hydrophobic	false
C1	CD1	ILE- 77	4.01	0	Hydrophobic	false
C14	CG2	ILE- 77	3.55	0	Hydrophobic	false
C1	CB	LEU- 93	4.48	0	Hydrophobic	false
C14	CD2	LEU- 93	3.88	0	Hydrophobic	false
C10	CD1	LEU- 93	3.62	0	Hydrophobic	false
O1	O	GLU- 94	2.67	159.71	H-Bond (Ligand Donor)	false
C2	CB	VAL- 96	4.24	0	Hydrophobic	false
C4	CE	MET- 146	3.95	0	Hydrophobic	false
C5	CD1	ILE- 160	4.31	0	Hydrophobic	false
C15	CB	ILE- 160	3.63	0	Hydrophobic	false
C12	CB	ASP- 161	4.31	0	Hydrophobic	false
O6	N	PHE- 162	2.92	168.32	H-Bond (Protein Donor)	false