scPDB - 3smk entry

Protein Data Bank Entry:

PDB ID : 3smk

Resolution :2.100 Å

Experimental Method : X-ray

Deposition Date : 2011-06-28

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	14-3-3 protein sigma
ID:	1433S_HUMAN
AC:	P31947
Organism:	Homo sapiens
Reign:	Eukaryota
TaxID:	9606
EC Number:	/

Chains:

Chain Name:	Percentage of Residues within binding site
A	100 %
P	0 %

Ligand binding site composition:

B-Factor:	20.663
Number of residues:	29
Including
Standard Amino Acids:	29
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.717	489.375

% Hydrophobic	% Polar
53.79	46.21
According to VolSite

Ligand :

HET Code:	CW7
Formula:	C33H50O11
Molecular weight:	622.743 g/mol
DrugBank ID:	-
Buried Surface Area:	43.23 %
Polar Surface area:	137.83 Å2

Number of
H-Bond Acceptors:	11
H-Bond Donors:	3
Rings:	7
Aromatic rings:	0
Anionic atoms:	0
Cationic atoms:	0
Rule of Five Violation:	2
Rotatable Bonds:	8

Mass center Coordinates

X	Y	Z
23.2915	-19.4878	-1.58957

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
CAZ	CB	ASN- 42	3.97	0	Hydrophobic	false
CBN	CB	ASN- 42	3.93	0	Hydrophobic	false
CAZ	CD2	LEU- 43	3.86	0	Hydrophobic	false
CBQ	CB	SER- 45	4.39	0	Hydrophobic	false
CAJ	CG2	VAL- 46	3.91	0	Hydrophobic	false
CAX	CG2	VAL- 46	4.17	0	Hydrophobic	false
CAZ	CG2	VAL- 46	4.07	0	Hydrophobic	false
CBN	CG2	VAL- 46	3.79	0	Hydrophobic	false
CBO	CE2	PHE- 119	3.69	0	Hydrophobic	false
CBQ	CZ	PHE- 119	3.78	0	Hydrophobic	false
CAE	CD	LYS- 122	3.97	0	Hydrophobic	false
CBO	CD	LYS- 122	4.41	0	Hydrophobic	false
CBQ	CD	LYS- 122	3.99	0	Hydrophobic	false
OBP	NZ	LYS- 122	2.87	151.04	H-Bond (Protein Donor)	false
CBQ	CG	MET- 123	3.34	0	Hydrophobic	false
CAO	CB	PRO- 167	4.26	0	Hydrophobic	false
CAO	CB	ASP- 215	4.33	0	Hydrophobic	false
CBL	CB	ASP- 215	3.99	0	Hydrophobic	false
OAP	OD2	ASP- 215	2.9	172.28	H-Bond (Ligand Donor)	false
OBJ	OD2	ASP- 215	2.79	132.45	H-Bond (Ligand Donor)	false
CBL	CD1	LEU- 218	4.27	0	Hydrophobic	false
CBM	CD1	LEU- 218	3.96	0	Hydrophobic	false
CBL	CG1	ILE- 219	4.07	0	Hydrophobic	false
CAD	CD1	ILE- 219	3.81	0	Hydrophobic	false