scPDB - 4ejn entry

Protein Data Bank Entry:

PDB ID : 4ejn

Resolution :2.190 Å

Experimental Method : X-ray

Deposition Date : 2012-04-06

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	RAC-alpha serine/threonine-protein kinase
ID:	AKT1_HUMAN
AC:	P31749
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:	44.170
Number of residues:	44
Including
Standard Amino Acids:	41
Non Standard Amino Acids:	0
Water Molecules:	3
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.411	1248.750

% Hydrophobic	% Polar
47.84	52.16
According to VolSite

Ligand :

HET Code:	0R4
Formula:	C33H26FN7O2
Molecular weight:	571.604 g/mol
DrugBank ID:	-
Buried Surface Area:	60.85 %
Polar Surface area:	127.82 Å2

Number of
H-Bond Acceptors:	6
H-Bond Donors:	3
Rings:	6
Aromatic rings:	6
Anionic atoms:	0
Cationic atoms:	0
Rule of Five Violation:	1
Rotatable Bonds:	7

Mass center Coordinates

X	Y	Z
35.3894	43.7211	18.4434

Binding mode :

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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
C18	CB	ASN- 53	3.74	0	Hydrophobic	false
F1	CB	ASN- 54	3.36	0	Hydrophobic	false
F1	CE1	PHE- 55	4.46	0	Hydrophobic	false
C18	CG	GLN- 79	3.53	0	Hydrophobic	false
C19	CB	GLN- 79	3.7	0	Hydrophobic	false
C16	CB	GLN- 79	4.11	0	Hydrophobic	false
O1	N	TRP- 80	2.79	157.32	H-Bond (Protein Donor)	false
C15	CB	TRP- 80	4.2	0	Hydrophobic	false
C2	CB	TRP- 80	3.75	0	Hydrophobic	false
C31	CG2	ILE- 84	4.36	0	Hydrophobic	false
C29	CD1	ILE- 84	3.62	0	Hydrophobic	false
C26	CD2	LEU- 210	3.71	0	Hydrophobic	false
N7	O	THR- 211	2.94	172.6	H-Bond (Ligand Donor)	false
N6	N	THR- 211	2.86	160.22	H-Bond (Protein Donor)	false
C27	CD1	LEU- 264	3.81	0	Hydrophobic	false
C2	CG2	VAL- 270	3.96	0	Hydrophobic	false
C20	CG2	VAL- 270	3.4	0	Hydrophobic	false
C12	CG1	VAL- 270	3.66	0	Hydrophobic	false
F1	CG2	VAL- 271	4.22	0	Hydrophobic	false
C32	CG	ARG- 273	4.05	0	Hydrophobic	false
C33	CB	ARG- 273	3.62	0	Hydrophobic	false
C26	CG2	ILE- 290	3.77	0	Hydrophobic	false