scPDB - 3k3b entry

Protein Data Bank Entry:

PDB ID : 3k3b

Resolution :2.400 Å

Experimental Method : X-ray

Deposition Date : 2009-10-02

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
A	100 %

Ligand binding site composition:

B-Factor:	55.489
Number of residues:	31
Including
Standard Amino Acids:	31
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.769	351.000

% Hydrophobic	% Polar
55.77	44.23
According to VolSite

Ligand :

HET Code:	L31
Formula:	C20H20N2O2
Molecular weight:	320.385 g/mol
DrugBank ID:	-
Buried Surface Area:	70.15 %
Polar Surface area:	56.33 Å2

Number of
H-Bond Acceptors:	2
H-Bond Donors:	2
Rings:	4
Aromatic rings:	3
Anionic atoms:	0
Cationic atoms:	0
Rule of Five Violation:	0
Rotatable Bonds:	1

Mass center Coordinates

X	Y	Z
14.4535	-18.1976	26.2922

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
N16	O	GLU- 116	3	143.23	H-Bond (Ligand Donor)	false
C4	CB	GLU- 116	3.42	0	Hydrophobic	false
C5	CG	GLU- 116	3.24	0	Hydrophobic	false
O37	O	GLU- 118	2.66	168.94	H-Bond (Ligand Donor)	false
C41	CG	ARG- 119	3.79	0	Hydrophobic	false
C29	CD	ARG- 119	3.6	0	Hydrophobic	false
C30	CB	TRP- 127	3.7	0	Hydrophobic	false
C29	CB	ASP- 130	4.46	0	Hydrophobic	false
C29	CB	ALA- 133	3.45	0	Hydrophobic	false
C5	CG2	ILE- 136	3.52	0	Hydrophobic	false
C6	CD1	ILE- 136	3.46	0	Hydrophobic	false
C26	CG	PRO- 137	4.47	0	Hydrophobic	false
C31	CB	PRO- 137	3.38	0	Hydrophobic	false
C10	CD2	LEU- 160	3.25	0	Hydrophobic	false
C32	CE2	TYR- 211	3.47	0	Hydrophobic	false
C18	CB	LEU- 214	3.74	0	Hydrophobic	false
C1	CD2	LEU- 214	3.96	0	Hydrophobic	false
C3	CB	LEU- 214	3.72	0	Hydrophobic	false
C5	CD2	LEU- 214	4.19	0	Hydrophobic	false
C32	CD1	LEU- 214	4.05	0	Hydrophobic	false
C2	CB	ALA- 218	4.26	0	Hydrophobic	false
C10	CD2	PHE- 239	4.02	0	Hydrophobic	false