scPDB - 4bkz entry

Protein Data Bank Entry:

PDB ID : 4bkz

Resolution :2.200 Å

Experimental Method : X-ray

Deposition Date : 2013-04-30

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Maternal embryonic leucine zipper kinase
ID:	MELK_HUMAN
AC:	Q14680
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:	49.553
Number of residues:	28
Including
Standard Amino Acids:	27
Non Standard Amino Acids:	0
Water Molecules:	1
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.292	583.875

% Hydrophobic	% Polar
53.76	46.24
According to VolSite

Ligand :

HET Code:	1WS
Formula:	C18H21FN7O
Molecular weight:	370.404 g/mol
DrugBank ID:	-
Buried Surface Area:	51.19 %
Polar Surface area:	126.13 Å2

Number of
H-Bond Acceptors:	4
H-Bond Donors:	5
Rings:	4
Aromatic rings:	3
Anionic atoms:	0
Cationic atoms:	1
Rule of Five Violation:	0
Rotatable Bonds:	6

Mass center Coordinates

X	Y	Z
15.1563	9.1143	5.26478

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
C15	CD1	ILE- 17	3.73	0	Hydrophobic	false
C3	CB	ALA- 38	4.31	0	Hydrophobic	false
C3	SG	CYS- 70	3.73	0	Hydrophobic	false
C4	CD1	LEU- 86	3.71	0	Hydrophobic	false
N5	O	GLU- 87	2.83	169.84	H-Bond (Ligand Donor)	false
F20	CD1	TYR- 88	3.55	0	Hydrophobic	false
N12	N	CYS- 89	2.81	162.57	H-Bond (Protein Donor)	false
F20	CB	PRO- 90	3.74	0	Hydrophobic	false
N27	OD1	ASN- 137	2.81	160.94	H-Bond (Ligand Donor)	false
C3	CD1	LEU- 139	3.99	0	Hydrophobic	false
C25	CD1	ILE- 149	3.86	0	Hydrophobic	false
C3	CG2	ILE- 149	4.31	0	Hydrophobic	false
C25	CB	ASP- 150	4.38	0	Hydrophobic	false
N27	OD2	ASP- 150	3.06	163.78	H-Bond (Ligand Donor)	false
N27	OD2	ASP- 150	3.06	0	Ionic (Ligand Cationic)	false
N22	O	HOH- 2021	3.28	134.51	H-Bond (Ligand Donor)	false