scPDB - 3cqe entry

Protein Data Bank Entry:

PDB ID : 3cqe

Resolution :2.500 Å

Experimental Method : X-ray

Deposition Date : 2008-04-02

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Wee1-like protein kinase
ID:	WEE1_HUMAN
AC:	P30291
Organism:	Homo sapiens
Reign:	Eukaryota
TaxID:	9606
EC Number:	2.7.10.2

Chains:

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

Ligand binding site composition:

B-Factor:	16.422
Number of residues:	36
Including
Standard Amino Acids:	34
Non Standard Amino Acids:	0
Water Molecules:	2
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.778	540.000

% Hydrophobic	% Polar
51.25	48.75
According to VolSite

Ligand :

HET Code:	P91
Formula:	C20H15BrClN3O4
Molecular weight:	476.708 g/mol
DrugBank ID:	DB08365
Buried Surface Area:	64.23 %
Polar Surface area:	100.43 Å2

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

Mass center Coordinates

X	Y	Z
4.10772	53.1068	26.1888

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
BR	CD1	ILE- 305	4.25	0	Hydrophobic	false
C13	CD1	ILE- 305	4.04	0	Hydrophobic	false
CL	CG1	VAL- 313	3.73	0	Hydrophobic	false
C1	CG1	VAL- 313	3.77	0	Hydrophobic	false
C1	CG1	VAL- 313	3.77	0	Hydrophobic	false
CL	CB	ALA- 326	3.59	0	Hydrophobic	false
C4	CB	ALA- 326	3.86	0	Hydrophobic	false
C10	CD	LYS- 328	3.52	0	Hydrophobic	false
C9	CB	LYS- 328	3.61	0	Hydrophobic	false
O2	ND2	ASN- 376	3.2	153.91	H-Bond (Protein Donor)	false
CL	CB	ASN- 376	4.17	0	Hydrophobic	false
N1	O	GLU- 377	2.78	138	H-Bond (Ligand Donor)	false
BR	CE1	TYR- 378	4.09	0	Hydrophobic	false
O1	N	CYS- 379	2.91	144.88	H-Bond (Protein Donor)	false
BR	CB	CYS- 379	4.41	0	Hydrophobic	false
O3	N	SER- 383	2.99	156.97	H-Bond (Protein Donor)	false
O3	OD2	ASP- 386	2.57	149.94	H-Bond (Ligand Donor)	false
BR	CD1	PHE- 433	4.1	0	Hydrophobic	false
C21	CE1	PHE- 433	4.44	0	Hydrophobic	false
DuAr	DuAr	PHE- 433	3.98	0	Aromatic Face/Face	false
C11	CB	ASP- 463	3.55	0	Hydrophobic	false