scPDB - 3o96 entry

Protein Data Bank Entry:

PDB ID : 3o96

Resolution :2.700 Å

Experimental Method : X-ray

Deposition Date : 2010-08-03

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:	45.440
Number of residues:	40
Including
Standard Amino Acids:	40
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.338	2295.000

% Hydrophobic	% Polar
37.50	62.50
According to VolSite

Ligand :

HET Code:	IQO
Formula:	C34H30N7O
Molecular weight:	552.648 g/mol
DrugBank ID:	-
Buried Surface Area:	55.87 %
Polar Surface area:	91.23 Å2

Number of
H-Bond Acceptors:	4
H-Bond Donors:	3
Rings:	8
Aromatic rings:	6
Anionic atoms:	0
Cationic atoms:	1
Rule of Five Violation:	1
Rotatable Bonds:	5

Mass center Coordinates

X	Y	Z
8.3731	-6.82831	12.6222

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
C28	CB	TRP- 80	4.01	0	Hydrophobic	false
C21	CB	TRP- 80	4.46	0	Hydrophobic	false
DuAr	DuAr	TRP- 80	3.73	0	Aromatic Face/Face	false
C9	CG2	THR- 82	4.43	0	Hydrophobic	false
C12	CG2	THR- 82	4.08	0	Hydrophobic	false
C4	CG2	ILE- 84	3.49	0	Hydrophobic	false
C12	CG2	ILE- 84	3.46	0	Hydrophobic	false
C3	CB	ILE- 84	3.59	0	Hydrophobic	false
C31	CB	SER- 205	3.81	0	Hydrophobic	false
N35	OG	SER- 205	2.89	142.6	H-Bond (Protein Donor)	false
C38	CB	LEU- 210	4.11	0	Hydrophobic	false
C40	CD2	LEU- 210	3.66	0	Hydrophobic	false
C36	CD2	LEU- 264	4.18	0	Hydrophobic	false
C41	CD1	LEU- 264	3.64	0	Hydrophobic	false
C29	CG	LYS- 268	4.18	0	Hydrophobic	false
C31	CG	LYS- 268	3.81	0	Hydrophobic	false
N35	NZ	LYS- 268	3.26	149.87	H-Bond (Protein Donor)	false
C28	CG1	VAL- 270	4.3	0	Hydrophobic	false
C19	CG2	VAL- 270	4.41	0	Hydrophobic	false
C18	CB	TYR- 272	4.34	0	Hydrophobic	false
C40	CE1	TYR- 272	3.43	0	Hydrophobic	false
C14	CB	ARG- 273	4.26	0	Hydrophobic	false
C40	CG2	ILE- 290	4.05	0	Hydrophobic	false
C38	CB	ASP- 292	3.79	0	Hydrophobic	false