scPDB - 3s2a entry

Protein Data Bank Entry:

PDB ID : 3s2a

Resolution :2.550 Å

Experimental Method : X-ray

Deposition Date : 2011-05-16

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:	71.446
Number of residues:	34
Including
Standard Amino Acids:	34
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.775	752.625

% Hydrophobic	% Polar
52.91	47.09
According to VolSite

Ligand :

HET Code:	2NQ
Formula:	C24H21ClFN4O3S
Molecular weight:	499.965 g/mol
DrugBank ID:	-
Buried Surface Area:	62.02 %
Polar Surface area:	94.05 Å2

Number of
H-Bond Acceptors:	5
H-Bond Donors:	2
Rings:	5
Aromatic rings:	4
Anionic atoms:	0
Cationic atoms:	1
Rule of Five Violation:	0
Rotatable Bonds:	5

Mass center Coordinates

X	Y	Z
23.3696	15.0619	21.3451

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
C24	CB	SER- 806	4.33	0	Hydrophobic	false
C13	CZ3	TRP- 812	3.7	0	Hydrophobic	false
C1	CD1	ILE- 831	3.82	0	Hydrophobic	false
C9	CD1	ILE- 831	3.55	0	Hydrophobic	false
C9	CD1	ILE- 831	3.55	0	Hydrophobic	false
O3	NZ	LYS- 833	3.33	130.48	H-Bond (Protein Donor)	false
CL1	CD1	ILE- 879	4.03	0	Hydrophobic	false
C2	CD1	ILE- 879	3.62	0	Hydrophobic	false
C7	CG2	ILE- 879	3.52	0	Hydrophobic	false
C7	CG2	ILE- 879	3.52	0	Hydrophobic	false
N2	N	VAL- 882	2.9	154.36	H-Bond (Protein Donor)	false
C18	CG2	VAL- 882	4.37	0	Hydrophobic	false
C12	CG2	THR- 887	3.71	0	Hydrophobic	false
C11	SD	MET- 953	4.16	0	Hydrophobic	false
C16	CE	MET- 953	3.46	0	Hydrophobic	false
C10	SD	MET- 953	3.71	0	Hydrophobic	false
C9	CD1	ILE- 963	4.14	0	Hydrophobic	false
C20	CD1	ILE- 963	4.16	0	Hydrophobic	false
C19	CG2	ILE- 963	4.07	0	Hydrophobic	false
C11	CD1	ILE- 963	3.97	0	Hydrophobic	false
C23	CD1	ILE- 963	4.13	0	Hydrophobic	false
N1	N	ASP- 964	3.33	146.49	H-Bond (Protein Donor)	false
CL1	CB	ASP- 964	3.73	0	Hydrophobic	false
C5	CB	ASP- 964	4.09	0	Hydrophobic	false