scPDB - 4fjz entry

Protein Data Bank Entry:

PDB ID : 4fjz

Resolution :3.000 Å

Experimental Method : X-ray

Deposition Date : 2012-06-12

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:	6.290	6.290	6.290	0.000	6.290	1

List of CHEMBLId :

CHEMBL2171931

Binding Site :

Uniprot Annotation

Name:	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
ID:	PK3CG_HUMAN
AC:	P48736
Organism:	Homo sapiens
Reign:	Eukaryota
TaxID:	9606
EC Number:	2.7.1.153

Chains:

Chain Name:	Percentage of Residues within binding site
A	100 %

Ligand binding site composition:

B-Factor:	85.425
Number of residues:	37
Including
Standard Amino Acids:	36
Non Standard Amino Acids:	0
Water Molecules:	1
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.534	715.500

% Hydrophobic	% Polar
66.98	33.02
According to VolSite

Ligand :

HET Code:	4FJ
Formula:	C30H31FN5O2
Molecular weight:	512.598 g/mol
DrugBank ID:	-
Buried Surface Area:	64.31 %
Polar Surface area:	64.86 Å2

Number of
H-Bond Acceptors:	6
H-Bond Donors:	1
Rings:	7
Aromatic rings:	4
Anionic atoms:	0
Cationic atoms:	1
Rule of Five Violation:	1
Rotatable Bonds:	3

Mass center Coordinates

X	Y	Z
22.1097	15.7738	20.3117

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
F1	CB	LYS- 802	4.12	0	Hydrophobic	false
C16	SD	MET- 804	3.72	0	Hydrophobic	false
C24	CE	MET- 804	4.38	0	Hydrophobic	false
C7	SD	MET- 804	3.95	0	Hydrophobic	false
C1	SD	MET- 804	3.78	0	Hydrophobic	false
C4	CB	MET- 804	3.56	0	Hydrophobic	false
C24	CG	PRO- 810	3.88	0	Hydrophobic	false
C5	CG	PRO- 810	3.66	0	Hydrophobic	false
C4	CB	TRP- 812	3.74	0	Hydrophobic	false
C22	CD1	ILE- 831	3.77	0	Hydrophobic	false
C6	CD1	ILE- 831	3.95	0	Hydrophobic	false
O1	NZ	LYS- 833	2.69	151.46	H-Bond (Protein Donor)	false
C24	CG	LYS- 833	3.76	0	Hydrophobic	false
C27	CE1	TYR- 867	4	0	Hydrophobic	false
C28	CD1	TYR- 867	4.37	0	Hydrophobic	false
C27	CG2	ILE- 879	3.8	0	Hydrophobic	false
C29	CG2	ILE- 881	4.32	0	Hydrophobic	false
C28	CG2	VAL- 882	4.41	0	Hydrophobic	false
O2	N	VAL- 882	2.82	176.35	H-Bond (Protein Donor)	false
C11	CG2	THR- 887	3.8	0	Hydrophobic	false
C14	CG2	THR- 887	3.82	0	Hydrophobic	false
C14	CG	LYS- 890	3.77	0	Hydrophobic	false
C11	SD	MET- 953	4.38	0	Hydrophobic	false
C30	SD	MET- 953	3.22	0	Hydrophobic	false
C11	CD1	ILE- 963	3.82	0	Hydrophobic	false
C27	CG2	ILE- 963	4.08	0	Hydrophobic	false
C26	CD1	ILE- 963	4.5	0	Hydrophobic	false
C21	CD1	ILE- 963	3.75	0	Hydrophobic	false
C26	CB	ASP- 964	3.65	0	Hydrophobic	false