scPDB - 2i0e entry

Protein Data Bank Entry:

PDB ID : 2i0e

Resolution :2.600 Å

Experimental Method : X-ray

Deposition Date : 2006-08-10

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Protein kinase C beta type
ID:	KPCB_HUMAN
AC:	P05771
Organism:	Homo sapiens
Reign:	Eukaryota
TaxID:	9606
EC Number:	2.7.11.13

Chains:

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

Ligand binding site composition:

B-Factor:	56.685
Number of residues:	27
Including
Standard Amino Acids:	27
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.575	556.875

% Hydrophobic	% Polar
62.42	37.58
According to VolSite

Ligand :

HET Code:	PDS
Formula:	C27H29N4O2
Molecular weight:	441.545 g/mol
DrugBank ID:	-
Buried Surface Area:	61.13 %
Polar Surface area:	71.33 Å2

Number of
H-Bond Acceptors:	2
H-Bond Donors:	3
Rings:	5
Aromatic rings:	4
Anionic atoms:	0
Cationic atoms:	1
Rule of Five Violation:	0
Rotatable Bonds:	6

Mass center Coordinates

X	Y	Z
4.06661	41.0712	2.01952

Binding mode :

What is Poseview ?

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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
C18	CD1	LEU- 348	4.33	0	Hydrophobic	false
C28	CB	LEU- 348	3.96	0	Hydrophobic	false
C22	CG	PHE- 353	4.37	0	Hydrophobic	false
C15	CB	PHE- 353	3.99	0	Hydrophobic	false
C29	CG2	VAL- 356	3.65	0	Hydrophobic	false
C16	CG2	VAL- 356	4.36	0	Hydrophobic	false
C16	CG	LYS- 371	4.28	0	Hydrophobic	false
C8	CG	MET- 420	4.26	0	Hydrophobic	false
N13	O	GLU- 421	2.79	155.42	H-Bond (Ligand Donor)	false
C26	CE1	TYR- 422	4.03	0	Hydrophobic	false
O20	N	VAL- 423	3.02	137.82	H-Bond (Protein Donor)	false
C26	CB	VAL- 423	4.34	0	Hydrophobic	false
C26	SD	MET- 473	3.73	0	Hydrophobic	false
C10	CE	MET- 473	3.72	0	Hydrophobic	false
C10	CB	ALA- 483	3.84	0	Hydrophobic	false
C3	CB	ALA- 483	4.17	0	Hydrophobic	false
C17	CB	ASP- 484	4.17	0	Hydrophobic	false
C15	CB	ASP- 484	3.52	0	Hydrophobic	false