scPDB - 4aot entry

Protein Data Bank Entry:

PDB ID : 4aot

Resolution :2.330 Å

Experimental Method : X-ray

Deposition Date : 2012-03-29

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 10
ID:	STK10_HUMAN
AC:	O94804
Organism:	Homo sapiens
Reign:	Eukaryota
TaxID:	9606
EC Number:	2.7.11.1

Chains:

Chain Name:	Percentage of Residues within binding site
A	98 %
B	2 %

Ligand binding site composition:

B-Factor:	30.094
Number of residues:	44
Including
Standard Amino Acids:	43
Non Standard Amino Acids:	0
Water Molecules:	1
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.426	793.125

% Hydrophobic	% Polar
62.55	37.45
According to VolSite

Ligand :

HET Code:	GW8
Formula:	C32H37N8O4S
Molecular weight:	629.752 g/mol
DrugBank ID:	-
Buried Surface Area:	57.59 %
Polar Surface area:	149.44 Å2

Number of
H-Bond Acceptors:	8
H-Bond Donors:	4
Rings:	5
Aromatic rings:	4
Anionic atoms:	0
Cationic atoms:	1
Rule of Five Violation:	2
Rotatable Bonds:	9

Mass center Coordinates

X	Y	Z
0.102978	-13.2768	-10.9009

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
CAM	CB	LEU- 42	4.21	0	Hydrophobic	false
CAN	CD2	LEU- 42	3.52	0	Hydrophobic	false
CBJ	CD1	LEU- 42	4.08	0	Hydrophobic	false
CAN	CD2	LEU- 42	3.52	0	Hydrophobic	false
CAB	CG1	VAL- 50	3.87	0	Hydrophobic	false
CAT	CG1	VAL- 50	4.24	0	Hydrophobic	false
C5	CB	ALA- 63	3.3	0	Hydrophobic	false
CAT	CB	ALA- 63	4.19	0	Hydrophobic	false
OAE	NZ	LYS- 65	3.04	141.73	H-Bond (Protein Donor)	false
CAR	CB	LYS- 65	3.78	0	Hydrophobic	false
CAK	CB	TYR- 78	3.89	0	Hydrophobic	false
CAH	CB	GLU- 81	3.92	0	Hydrophobic	false
CAJ	CG1	ILE- 82	4.08	0	Hydrophobic	false
CAJ	CD1	ILE- 108	3.61	0	Hydrophobic	false
CBK	CD1	ILE- 108	3.7	0	Hydrophobic	false
C5	CG2	ILE- 110	3.87	0	Hydrophobic	false
CAR	CG1	ILE- 110	3.66	0	Hydrophobic	false
CAP	CE1	PHE- 112	3.46	0	Hydrophobic	false
N1	N	CYS- 113	3.07	169.84	H-Bond (Protein Donor)	false
NBE	O	CYS- 113	3.01	157.84	H-Bond (Ligand Donor)	false
OAF	N	ALA- 117	3.18	175.66	H-Bond (Protein Donor)	false
CAC	CB	ALA- 120	4.46	0	Hydrophobic	false
C5	CD1	LEU- 164	3.41	0	Hydrophobic	false
CAB	CD1	LEU- 164	4.5	0	Hydrophobic	false
CAO	CD2	LEU- 164	4.41	0	Hydrophobic	false
CAS	CD1	LEU- 164	4.19	0	Hydrophobic	false
CAS	CB	ALA- 174	3.92	0	Hydrophobic	false
NBC	OD1	ASP- 175	2.82	160.59	H-Bond (Protein Donor)	false
NBD	OD2	ASP- 175	2.64	145.63	H-Bond (Ligand Donor)	false
NBD	OD1	ASP- 175	3.31	122.01	H-Bond (Ligand Donor)	false
CAU	CB	PHE- 176	3.78	0	Hydrophobic	false