scPDB - 4bzn entry

Protein Data Bank Entry:

PDB ID : 4bzn

Resolution :1.900 Å

Experimental Method : X-ray

Deposition Date : 2013-07-29

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:	30.303
Number of residues:	32
Including
Standard Amino Acids:	29
Non Standard Amino Acids:	0
Water Molecules:	3
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.820	573.750

% Hydrophobic	% Polar
54.12	45.88
According to VolSite

Ligand :

HET Code:	UGX
Formula:	C18H23N3O2S
Molecular weight:	345.459 g/mol
DrugBank ID:	-
Buried Surface Area:	66.88 %
Polar Surface area:	91.37 Å2

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

Mass center Coordinates

X	Y	Z
22.2824	-34.2483	2.07337

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
C23	CB	LEU- 44	4.16	0	Hydrophobic	false
C22	CB	LEU- 44	4.29	0	Hydrophobic	false
C11	CZ	PHE- 49	3.87	0	Hydrophobic	false
C6	CE1	PHE- 49	3.53	0	Hydrophobic	false
C6	CG2	VAL- 52	3.97	0	Hydrophobic	false
S20	CB	ALA- 65	3.62	0	Hydrophobic	false
O10	NZ	LYS- 67	2.74	161.03	H-Bond (Protein Donor)	false
S20	CB	ARG- 122	3.78	0	Hydrophobic	false
C24	CB	ASP- 128	3.59	0	Hydrophobic	false
C24	CD2	LEU- 174	3.91	0	Hydrophobic	false
C23	CD2	LEU- 174	4.33	0	Hydrophobic	false
S20	CD1	LEU- 174	3.64	0	Hydrophobic	false
C6	CD1	ILE- 185	4.1	0	Hydrophobic	false
N8	OD2	ASP- 186	2.81	131.45	H-Bond (Ligand Donor)	false
O10	O	HOH- 2026	3.13	165.49	H-Bond (Protein Donor)	false
N14	O	HOH- 2049	2.96	159.96	H-Bond (Ligand Donor)	false