scPDB - 5auw entry

Protein Data Bank Entry:

PDB ID : 5auw

Resolution :1.500 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:	23.040
Number of residues:	26
Including
Standard Amino Acids:	26
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.778	526.500

% Hydrophobic	% Polar
52.56	47.44
According to VolSite

Ligand :

HET Code:	QUE
Formula:	C15H8O7
Molecular weight:	300.220 g/mol
DrugBank ID:	DB04216
Buried Surface Area:	75.94 %
Polar Surface area:	133.11 Å2

Number of
H-Bond Acceptors:	7
H-Bond Donors:	3
Rings:	3
Aromatic rings:	2
Anionic atoms:	2
Cationic atoms:	0
Rule of Five Violation:	0
Rotatable Bonds:	1

Mass center Coordinates

X	Y	Z
-22.7737	3.64682	-9.28682

Binding mode :

What is Poseview ?

2D View
3D View

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
C2	CB	LEU- 19	4.22	0	Hydrophobic	false
C1	CD1	LEU- 19	3.69	0	Hydrophobic	false
C2	CG1	VAL- 27	3.91	0	Hydrophobic	false
C6	CB	ALA- 40	3.35	0	Hydrophobic	false
O23	NZ	LYS- 42	2.81	159.12	H-Bond (Protein Donor)	false
C19	CD	LYS- 42	3.32	0	Hydrophobic	false
C16	CD2	LEU- 68	4.24	0	Hydrophobic	false
C17	CD1	LEU- 68	4.25	0	Hydrophobic	false
C5	CD1	ILE- 77	4.08	0	Hydrophobic	false
C16	CG2	ILE- 77	3.54	0	Hydrophobic	false
C16	CD2	LEU- 93	3.92	0	Hydrophobic	false
C14	CD1	LEU- 93	3.84	0	Hydrophobic	false
O29	O	GLU- 94	2.75	167.66	H-Bond (Ligand Donor)	false
C6	CB	VAL- 96	4.32	0	Hydrophobic	false
O29	N	VAL- 96	2.52	148.44	H-Bond (Protein Donor)	false
C2	CE	MET- 146	4.27	0	Hydrophobic	false
C3	CD1	ILE- 160	4.19	0	Hydrophobic	false
C15	CB	ILE- 160	3.67	0	Hydrophobic	false
C18	CB	ASP- 161	4.28	0	Hydrophobic	false
O24	N	PHE- 162	2.9	165.24	H-Bond (Protein Donor)	false