scPDB - 4i6h entry

Protein Data Bank Entry:

PDB ID : 4i6h

Resolution :1.910 Å

Experimental Method : X-ray

Deposition Date : 2012-11-29

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 PLK2
ID:	PLK2_HUMAN
AC:	Q9NYY3
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:	24.510
Number of residues:	30
Including
Standard Amino Acids:	30
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.072	708.750

% Hydrophobic	% Polar
51.90	48.10
According to VolSite

Ligand :

HET Code:	1C8
Formula:	C20H23N7OS
Molecular weight:	409.508 g/mol
DrugBank ID:	-
Buried Surface Area:	64.86 %
Polar Surface area:	108.28 Å2

Number of
H-Bond Acceptors:	6
H-Bond Donors:	0
Rings:	5
Aromatic rings:	3
Anionic atoms:	0
Cationic atoms:	0
Rule of Five Violation:	0
Rotatable Bonds:	4

Mass center Coordinates

X	Y	Z
9.71883	7.02714	10.6623

Binding mode :

What is Poseview ?

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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
C19	CB	LEU- 88	4.39	0	Hydrophobic	false
C14	SG	CYS- 96	3.75	0	Hydrophobic	false
C19	SG	CYS- 96	3.41	0	Hydrophobic	false
C14	CB	ALA- 109	4.46	0	Hydrophobic	false
C14	CG	LYS- 111	3.85	0	Hydrophobic	false
C14	CD1	LEU- 159	4.38	0	Hydrophobic	false
N6	N	CYS- 162	3	162.32	H-Bond (Protein Donor)	false
S28	CB	ARG- 165	3.62	0	Hydrophobic	false
C8	CZ	PHE- 212	3.67	0	Hydrophobic	false
C16	CE2	PHE- 212	3.94	0	Hydrophobic	false