scPDB - 3mvh entry

Protein Data Bank Entry:

PDB ID : 3mvh

Resolution :2.010 Å

Experimental Method : X-ray

Deposition Date : 2010-05-04

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:	33.715
Number of residues:	33
Including
Standard Amino Acids:	33
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.769	857.250

% Hydrophobic	% Polar
48.03	51.97
According to VolSite

Ligand :

HET Code:	WFE
Formula:	C20H23F2N6O
Molecular weight:	401.433 g/mol
DrugBank ID:	-
Buried Surface Area:	72.74 %
Polar Surface area:	101.55 Å2

Number of
H-Bond Acceptors:	4
H-Bond Donors:	3
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
18.3264	-2.44555	28.06

Binding mode :

What is Poseview ?

2D View
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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
C12	CB	LEU- 156	3.96	0	Hydrophobic	false
F24	CB	PHE- 161	3.85	0	Hydrophobic	false
C1	CG2	VAL- 164	3.95	0	Hydrophobic	false
C12	CG1	VAL- 164	4.1	0	Hydrophobic	false
C13	CG2	VAL- 164	4.31	0	Hydrophobic	false
C28	CG2	VAL- 164	3.7	0	Hydrophobic	false
C29	CG1	VAL- 164	4.4	0	Hydrophobic	false
F27	CG2	VAL- 164	3.37	0	Hydrophobic	false
C29	CB	ALA- 177	3.89	0	Hydrophobic	false
C1	CB	LYS- 179	4.24	0	Hydrophobic	false
F24	CD2	LEU- 181	3.41	0	Hydrophobic	false
C1	CE	MET- 227	3.25	0	Hydrophobic	false
N5	O	GLU- 228	2.75	163.92	H-Bond (Ligand Donor)	false
N7	N	ALA- 230	3.04	165.69	H-Bond (Protein Donor)	false
N15	OE1	GLU- 234	3.03	157.64	H-Bond (Ligand Donor)	false
N15	OE1	GLU- 234	3.03	0	Ionic (Ligand Cationic)	false
C12	CE	MET- 281	4.24	0	Hydrophobic	false
C28	SD	MET- 281	4.36	0	Hydrophobic	false
C29	SD	MET- 281	3.77	0	Hydrophobic	false
C2	CG2	THR- 291	3.59	0	Hydrophobic	false
C29	CG2	THR- 291	4.15	0	Hydrophobic	false
N17	OD2	ASP- 292	3.18	130.3	H-Bond (Ligand Donor)	false
C12	CE1	PHE- 438	4.06	0	Hydrophobic	false