scPDB - 4anv entry

Protein Data Bank Entry:

PDB ID : 4anv

Resolution :2.130 Å

Experimental Method : X-ray

Deposition Date : 2012-03-22

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

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:	46.594
Number of residues:	37
Including
Standard Amino Acids:	37
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.062	668.250

% Hydrophobic	% Polar
58.59	41.41
According to VolSite

Ligand :

HET Code:	751
Formula:	C28H28N4O4S
Molecular weight:	516.611 g/mol
DrugBank ID:	-
Buried Surface Area:	64.54 %
Polar Surface area:	93.24 Å2

Number of
H-Bond Acceptors:	7
H-Bond Donors:	0
Rings:	5
Aromatic rings:	4
Anionic atoms:	0
Cationic atoms:	0
Rule of Five Violation:	1
Rotatable Bonds:	7

Mass center Coordinates

X	Y	Z
44.1873	14.6038	32.5965

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
C3	CE	MET- 804	3.35	0	Hydrophobic	false
C11	CE	MET- 804	3.44	0	Hydrophobic	false
C3	CB	SER- 806	4.27	0	Hydrophobic	false
C4	CG	PRO- 810	3.74	0	Hydrophobic	false
C28	CH2	TRP- 812	3.61	0	Hydrophobic	false
C15	CZ3	TRP- 812	3.8	0	Hydrophobic	false
C23	CD1	ILE- 831	3.78	0	Hydrophobic	false
C17	CD1	ILE- 831	3.98	0	Hydrophobic	false
O2	NZ	LYS- 833	2.91	157.22	H-Bond (Protein Donor)	false
C19	CZ	TYR- 867	3.36	0	Hydrophobic	false
C21	CD1	ILE- 879	3.73	0	Hydrophobic	false
C18	CG2	ILE- 879	3.66	0	Hydrophobic	false
C28	CG2	ILE- 881	3.42	0	Hydrophobic	false
O4	N	VAL- 882	3.12	131.42	H-Bond (Protein Donor)	false
C26	CG2	VAL- 882	4.13	0	Hydrophobic	false
C13	CG2	THR- 887	3.49	0	Hydrophobic	false
C28	CE	MET- 953	4.46	0	Hydrophobic	false
C12	CE	MET- 953	4.17	0	Hydrophobic	false
C15	CE	MET- 953	3.91	0	Hydrophobic	false
C13	SD	MET- 953	3.87	0	Hydrophobic	false
C24	SD	MET- 953	3.45	0	Hydrophobic	false
C23	CD1	ILE- 963	4.07	0	Hydrophobic	false
C2	CD1	ILE- 963	4.46	0	Hydrophobic	false
C22	CG2	ILE- 963	4.04	0	Hydrophobic	false
C18	CD1	ILE- 963	3.95	0	Hydrophobic	false
C19	CB	ILE- 963	3.55	0	Hydrophobic	false
C14	CD1	ILE- 963	3.86	0	Hydrophobic	false
C21	CB	ASP- 964	3.85	0	Hydrophobic	false