scPDB - 2ieh entry

Protein Data Bank Entry:

PDB ID : 2ieh

Resolution :2.700 Å

Experimental Method : X-ray

Deposition Date : 2006-09-19

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Kinesin-like protein KIF11
ID:	KIF11_HUMAN
AC:	P52732
Organism:	Homo sapiens
Reign:	Eukaryota
TaxID:	9606
EC Number:	/

Chains:

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

Ligand binding site composition:

B-Factor:	20.277
Number of residues:	31
Including
Standard Amino Acids:	31
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.846	357.750

% Hydrophobic	% Polar
59.43	40.57
According to VolSite

Ligand :

HET Code:	MOY
Formula:	C19H18N2O2S
Molecular weight:	338.423 g/mol
DrugBank ID:	DB08198
Buried Surface Area:	66.19 %
Polar Surface area:	84.66 Å2

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

Mass center Coordinates

X	Y	Z
40.5601	15.283	49.8823

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
C4	CB	GLU- 116	4.37	0	Hydrophobic	false
C18	CG	GLU- 116	3.7	0	Hydrophobic	false
N1	O	GLY- 117	2.63	131.83	H-Bond (Ligand Donor)	false
O4	O	GLU- 118	2.56	141.4	H-Bond (Ligand Donor)	false
O4	NE	ARG- 119	3.4	134.77	H-Bond (Protein Donor)	false
C5	CG	ARG- 119	3.96	0	Hydrophobic	false
C26	CD	ARG- 119	3.29	0	Hydrophobic	false
C28	CB	TRP- 127	3.76	0	Hydrophobic	false
C26	CB	ASP- 130	4.46	0	Hydrophobic	false
C26	CB	ALA- 133	3.56	0	Hydrophobic	false
C27	CG	PRO- 137	4.4	0	Hydrophobic	false
C28	CB	PRO- 137	3.96	0	Hydrophobic	false
C29	CG	PRO- 137	4.14	0	Hydrophobic	false
C21	CD2	LEU- 160	3.87	0	Hydrophobic	false
C5	CZ	TYR- 211	3.76	0	Hydrophobic	false
C28	CE1	TYR- 211	3.37	0	Hydrophobic	false
C6	CB	LEU- 214	3.79	0	Hydrophobic	false
C18	CB	LEU- 214	4.29	0	Hydrophobic	false
C29	CD1	LEU- 214	4.32	0	Hydrophobic	false
C19	CD2	LEU- 214	3.91	0	Hydrophobic	false
C6	CB	ALA- 218	3.98	0	Hydrophobic	false
C22	CB	ALA- 218	4.12	0	Hydrophobic	false