scPDB - 4b6l entry

Protein Data Bank Entry:

PDB ID : 4b6l

Resolution :1.900 Å

Experimental Method : X-ray

Deposition Date : 2012-08-14

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 PLK3
ID:	PLK3_HUMAN
AC:	Q9H4B4
Organism:	Homo sapiens
Reign:	Eukaryota
TaxID:	9606
EC Number:	2.7.11.21

Chains:

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

Ligand binding site composition:

B-Factor:	43.551
Number of residues:	33
Including
Standard Amino Acids:	32
Non Standard Amino Acids:	0
Water Molecules:	1
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.771	823.500

% Hydrophobic	% Polar
43.03	56.97
According to VolSite

Ligand :

HET Code:	9ZP
Formula:	C25H33N8O2
Molecular weight:	477.582 g/mol
DrugBank ID:	-
Buried Surface Area:	59.24 %
Polar Surface area:	111.59 Å2

Number of
H-Bond Acceptors:	8
H-Bond Donors:	3
Rings:	6
Aromatic rings:	2
Anionic atoms:	0
Cationic atoms:	1
Rule of Five Violation:	0
Rotatable Bonds:	7

Mass center Coordinates

X	Y	Z
54.8899	-5.01631	-8.04637

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
N2	O	LEU- 68	2.79	148.87	H-Bond (Ligand Donor)	false
C12	CD2	LEU- 68	4.32	0	Hydrophobic	false
C13	CD1	LEU- 68	4	0	Hydrophobic	false
C9	CD2	LEU- 68	3.61	0	Hydrophobic	false
C15	CB	LEU- 68	3.74	0	Hydrophobic	false
C38	CB	LEU- 68	3.6	0	Hydrophobic	false
C36	SG	CYS- 76	4.48	0	Hydrophobic	false
C31	SG	CYS- 76	3.41	0	Hydrophobic	false
C38	CB	CYS- 76	3.57	0	Hydrophobic	false
C21	CB	ALA- 89	3.8	0	Hydrophobic	false
C32	CB	ALA- 89	3.52	0	Hydrophobic	false
C31	CG	LYS- 91	3.63	0	Hydrophobic	false
C32	CD1	LEU- 139	4.25	0	Hydrophobic	false
C10	CD1	LEU- 141	4.47	0	Hydrophobic	false
C12	CD1	LEU- 141	4.22	0	Hydrophobic	false
N16	O	CYS- 142	2.8	144	H-Bond (Ligand Donor)	false
N23	N	CYS- 142	2.96	160.38	H-Bond (Protein Donor)	false
C14	CB	LYS- 145	3.89	0	Hydrophobic	false
C8	CG	LYS- 145	3.54	0	Hydrophobic	false
C29	CZ	PHE- 192	3.51	0	Hydrophobic	false
C34	CE1	PHE- 192	3.57	0	Hydrophobic	false
DuAr	DuAr	PHE- 192	3.87	0	Aromatic Face/Face	false