scPDB - 2in6 entry

Protein Data Bank Entry:

PDB ID : 2in6

Resolution :1.900 Å

Experimental Method : X-ray

Deposition Date : 2006-10-05

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:	30.860
Number of residues:	33
Including
Standard Amino Acids:	31
Non Standard Amino Acids:	0
Water Molecules:	2
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.938	627.750

% Hydrophobic	% Polar
44.09	55.91
According to VolSite

Ligand :

HET Code:	839
Formula:	C23H15N2O5
Molecular weight:	399.376 g/mol
DrugBank ID:	DB07265
Buried Surface Area:	62.15 %
Polar Surface area:	111.46 Å2

Number of
H-Bond Acceptors:	5
H-Bond Donors:	2
Rings:	5
Aromatic rings:	4
Anionic atoms:	1
Cationic atoms:	0
Rule of Five Violation:	0
Rotatable Bonds:	4

Mass center Coordinates

X	Y	Z
3.60783	53.7093	25.8269

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
C22	CG1	ILE- 305	4.42	0	Hydrophobic	false
C18	CB	ILE- 305	3.79	0	Hydrophobic	false
C13	CD1	ILE- 305	3.9	0	Hydrophobic	false
C15	CD1	ILE- 305	3.47	0	Hydrophobic	false
C1	CG1	VAL- 313	3.86	0	Hydrophobic	false
C2	CG1	VAL- 313	3.97	0	Hydrophobic	false
C8	CG2	VAL- 313	4.12	0	Hydrophobic	false
C4	CB	ALA- 326	3.81	0	Hydrophobic	false
C10	CD	LYS- 328	3.65	0	Hydrophobic	false
C9	CB	LYS- 328	3.63	0	Hydrophobic	false
C9	CG2	ILE- 374	4.36	0	Hydrophobic	false
O2	ND2	ASN- 376	3.24	150.7	H-Bond (Protein Donor)	false
N1	O	GLU- 377	2.63	141.62	H-Bond (Ligand Donor)	false
O3	O	CYS- 379	2.64	157.3	H-Bond (Ligand Donor)	false
O1	N	CYS- 379	2.72	160.12	H-Bond (Protein Donor)	false
DuAr	DuAr	PHE- 433	4	0	Aromatic Face/Face	false
C21	CE1	PHE- 433	3.81	0	Hydrophobic	false
C11	CB	ASP- 463	3.7	0	Hydrophobic	false