scPDB - 3we4 entry

Protein Data Bank Entry:

PDB ID : 3we4

Resolution :2.000 Å

Experimental Method : X-ray

Deposition Date : 2013-06-29

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Ribosomal protein S6 kinase beta-1
ID:	KS6B1_HUMAN
AC:	P23443
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:	45.501
Number of residues:	35
Including
Standard Amino Acids:	34
Non Standard Amino Acids:	0
Water Molecules:	1
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.413	631.125

% Hydrophobic	% Polar
57.22	42.78
According to VolSite

Ligand :

HET Code:	5FI
Formula:	C19H22F3N6
Molecular weight:	391.413 g/mol
DrugBank ID:	-
Buried Surface Area:	65.51 %
Polar Surface area:	62.14 Å2

Number of
H-Bond Acceptors:	4
H-Bond Donors:	2
Rings:	4
Aromatic rings:	3
Anionic atoms:	0
Cationic atoms:	1
Rule of Five Violation:	0
Rotatable Bonds:	5

Mass center Coordinates

X	Y	Z
-12.111	13.4119	-12.2158

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- 97	4.22	0	Hydrophobic	false
FAC	CB	TYR- 102	3.54	0	Hydrophobic	false
CAM	CG1	VAL- 105	4.14	0	Hydrophobic	false
CAA	CG1	VAL- 105	3.99	0	Hydrophobic	false
CAY	CG2	VAL- 105	3.89	0	Hydrophobic	false
C5	CB	ALA- 121	3.83	0	Hydrophobic	false
FAB	CG	LYS- 123	4.28	0	Hydrophobic	false
FAD	CD2	LEU- 125	3.38	0	Hydrophobic	false
CAJ	CG2	VAL- 156	4.42	0	Hydrophobic	false
CAJ	CB	LEU- 172	4.42	0	Hydrophobic	false
CAA	CD1	LEU- 172	3.62	0	Hydrophobic	false
N1	N	LEU- 175	2.79	164.67	H-Bond (Protein Donor)	false
C5	SD	MET- 225	4.15	0	Hydrophobic	false
CAN	SD	MET- 225	3.56	0	Hydrophobic	false
CAM	SD	MET- 225	4.32	0	Hydrophobic	false
FAD	CB	LEU- 239	4.18	0	Hydrophobic	false
CAY	CB	LYS- 241	3.59	0	Hydrophobic	false