scPDB - 4iwq entry

Protein Data Bank Entry:

PDB ID : 4iwq

Resolution :3.000 Å

Experimental Method : X-ray

Deposition Date : 2013-01-24

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Serine/threonine-protein kinase TBK1
ID:	TBK1_HUMAN
AC:	Q9UHD2
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:	85.236
Number of residues:	32
Including
Standard Amino Acids:	32
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.272	496.125

% Hydrophobic	% Polar
51.70	48.30
According to VolSite

Ligand :

HET Code:	1FV
Formula:	C26H37N6O2
Molecular weight:	465.611 g/mol
DrugBank ID:	-
Buried Surface Area:	56.2 %
Polar Surface area:	92.61 Å2

Number of
H-Bond Acceptors:	6
H-Bond Donors:	4
Rings:	5
Aromatic rings:	2
Anionic atoms:	0
Cationic atoms:	1
Rule of Five Violation:	0
Rotatable Bonds:	11

Mass center Coordinates

X	Y	Z
-1.65241	-29.7195	-12.5936

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
CAD	CB	LEU- 15	4.1	0	Hydrophobic	false
CAB	CD2	LEU- 15	4.45	0	Hydrophobic	false
CAK	CD2	LEU- 15	4.41	0	Hydrophobic	false
CAL	CD2	LEU- 15	4.2	0	Hydrophobic	false
CBB	CD2	LEU- 15	4.03	0	Hydrophobic	false
CAJ	CB	VAL- 23	4.36	0	Hydrophobic	false
CAN	CG2	VAL- 23	3.66	0	Hydrophobic	false
C5	CG1	VAL- 23	3.71	0	Hydrophobic	false
CAO	CB	ALA- 36	3.77	0	Hydrophobic	false
CAN	CD	LYS- 38	4.46	0	Hydrophobic	false
CAO	CG1	VAL- 68	3.98	0	Hydrophobic	false
CAO	CB	MET- 86	3.65	0	Hydrophobic	false
CAL	CZ	PHE- 88	4.28	0	Hydrophobic	false
N1	N	CYS- 89	3.07	160.36	H-Bond (Protein Donor)	false
NAX	O	CYS- 89	2.63	126.21	H-Bond (Ligand Donor)	false
CAG	SD	MET- 142	3.91	0	Hydrophobic	false
CAJ	CE	MET- 142	4.44	0	Hydrophobic	false
C5	CE	MET- 142	4.09	0	Hydrophobic	false
CAP	CG	MET- 142	4.19	0	Hydrophobic	false
CAD	CE	MET- 142	4.26	0	Hydrophobic	false
CAP	CG2	THR- 156	3.67	0	Hydrophobic	false
CBF	CB	ASP- 157	4.23	0	Hydrophobic	false