scPDB - 2xj2 entry

Protein Data Bank Entry:

PDB ID : 2xj2

Resolution :2.200 Å

Experimental Method : X-ray

Deposition Date : 2010-07-01

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Serine/threonine-protein kinase pim-1
ID:	PIM1_HUMAN
AC:	P11309
Organism:	Homo sapiens
Reign:	Eukaryota
TaxID:	9606
EC Number:	2.7.11.1

Chains:

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

Ligand binding site composition:

B-Factor:	18.812
Number of residues:	33
Including
Standard Amino Acids:	30
Non Standard Amino Acids:	0
Water Molecules:	3
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.230	401.625

% Hydrophobic	% Polar
61.34	38.66
According to VolSite

Ligand :

HET Code:	985
Formula:	C19H22N4O2
Molecular weight:	338.404 g/mol
DrugBank ID:	-
Buried Surface Area:	65.24 %
Polar Surface area:	73.59 Å2

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

Mass center Coordinates

X	Y	Z
-22.1913	-34.5369	-2.11348

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
C2	CB	LEU- 44	4.48	0	Hydrophobic	false
C13	CD1	LEU- 44	3.87	0	Hydrophobic	false
C2	CZ	PHE- 49	3.99	0	Hydrophobic	false
C2	CB	VAL- 52	4.15	0	Hydrophobic	false
C17	CG1	VAL- 52	4.09	0	Hydrophobic	false
C10	CB	ALA- 65	3.44	0	Hydrophobic	false
O1	NZ	LYS- 67	2.84	164.16	H-Bond (Protein Donor)	false
O1	NZ	LYS- 67	2.84	0	Ionic (Protein Cationic)	false
C10	CD1	ILE- 104	4.08	0	Hydrophobic	false
C16	CB	ARG- 122	4.03	0	Hydrophobic	false
C12	CG	ARG- 122	4.33	0	Hydrophobic	false
C12	CD1	LEU- 174	3.58	0	Hydrophobic	false
C17	CD1	ILE- 185	3.76	0	Hydrophobic	false
C15	CG2	ILE- 185	4.07	0	Hydrophobic	false
O2	N	ASP- 186	3.01	157.53	H-Bond (Protein Donor)	false
O2	O	HOH- 2020	2.83	179.96	H-Bond (Protein Donor)	false
N3	O	HOH- 2071	2.69	173.89	H-Bond (Ligand Donor)	false