scPDB - 4fr4 entry

Protein Data Bank Entry:

PDB ID : 4fr4

Resolution :2.290 Å

Experimental Method : X-ray

Deposition Date : 2012-06-26

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 32A
ID:	ST32A_HUMAN
AC:	Q8WU08
Organism:	Homo sapiens
Reign:	Eukaryota
TaxID:	9606
EC Number:	2.7.11.1

Chains:

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

Ligand binding site composition:

B-Factor:	34.617
Number of residues:	32
Including
Standard Amino Acids:	31
Non Standard Amino Acids:	0
Water Molecules:	1
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.188	978.750

% Hydrophobic	% Polar
45.86	54.14
According to VolSite

Ligand :

HET Code:	STU
Formula:	C28H27N4O3
Molecular weight:	467.539 g/mol
DrugBank ID:	DB02010
Buried Surface Area:	59.62 %
Polar Surface area:	74.03 Å2

Number of
H-Bond Acceptors:	3
H-Bond Donors:	2
Rings:	8
Aromatic rings:	5
Anionic atoms:	0
Cationic atoms:	1
Rule of Five Violation:	0
Rotatable Bonds:	2

Mass center Coordinates

X	Y	Z
-23.8327	233.544	-92.47

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
C1	CB	ILE- 29	4.02	0	Hydrophobic	false
C5	CD1	ILE- 29	3.3	0	Hydrophobic	false
C26	CG2	VAL- 37	4.05	0	Hydrophobic	false
C17	CG2	VAL- 37	3.85	0	Hydrophobic	false
C14	CD	LYS- 52	3.64	0	Hydrophobic	false
N1	O	ASP- 101	2.84	168.95	H-Bond (Ligand Donor)	false
O5	N	LEU- 103	2.79	170.16	H-Bond (Protein Donor)	false
C5	CD1	LEU- 153	4.36	0	Hydrophobic	false
C27	CD2	LEU- 153	4.47	0	Hydrophobic	false
C27	CG2	THR- 163	3.76	0	Hydrophobic	false
C13	CG2	THR- 163	4.37	0	Hydrophobic	false
C15	CB	ASP- 164	4	0	Hydrophobic	false