scPDB - 4enx entry

Protein Data Bank Entry:

PDB ID : 4enx

Resolution :2.800 Å

Experimental Method : X-ray

Deposition Date : 2012-04-13

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:	43.188
Number of residues:	33
Including
Standard Amino Acids:	32
Non Standard Amino Acids:	0
Water Molecules:	1
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.974	604.125

% Hydrophobic	% Polar
51.96	48.04
According to VolSite

Ligand :

HET Code:	Z20
Formula:	C16H10ClN3O4S
Molecular weight:	375.786 g/mol
DrugBank ID:	-
Buried Surface Area:	64.93 %
Polar Surface area:	137.25 Å2

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

Mass center Coordinates

X	Y	Z
-39.8961	-1.865	0.2542

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
C17	CD1	LEU- 44	3.88	0	Hydrophobic	false
C19	CG2	VAL- 52	4.49	0	Hydrophobic	false
S12	CG1	VAL- 52	4.09	0	Hydrophobic	false
CL1	CB	VAL- 52	3.8	0	Hydrophobic	false
C4	CG1	VAL- 52	3.53	0	Hydrophobic	false
C15	CB	ALA- 65	3.51	0	Hydrophobic	false
N9	NZ	LYS- 67	2.87	162.73	H-Bond (Protein Donor)	false
CL1	CG	LYS- 67	3.79	0	Hydrophobic	false
C15	CD1	ILE- 104	4.16	0	Hydrophobic	false
C15	CB	LEU- 120	4.39	0	Hydrophobic	false
C17	CG	ARG- 122	4.38	0	Hydrophobic	false
C16	CB	ARG- 122	4.05	0	Hydrophobic	false
C17	CD1	LEU- 174	3.42	0	Hydrophobic	false
C19	CD1	ILE- 185	3.93	0	Hydrophobic	false
C14	CG2	ILE- 185	4.12	0	Hydrophobic	false
S12	CD1	ILE- 185	4.14	0	Hydrophobic	false
O21	N	ASP- 186	3.02	157.29	H-Bond (Protein Donor)	false
O21	O	HOH- 545	2.66	175.74	H-Bond (Protein Donor)	false