scPDB - 3l9h entry

Protein Data Bank Entry:

PDB ID : 3l9h

Resolution :2.000 Å

Experimental Method : X-ray

Deposition Date : 2010-01-05

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	13 %
B	87 %

Ligand binding site composition:

B-Factor:	35.545
Number of residues:	38
Including
Standard Amino Acids:	38
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.091	1512.000

% Hydrophobic	% Polar
39.73	60.27
According to VolSite

Ligand :

HET Code:	EMQ
Formula:	C25H32F3N4O2
Molecular weight:	477.542 g/mol
DrugBank ID:	-
Buried Surface Area:	63.27 %
Polar Surface area:	66.83 Å2

Number of
H-Bond Acceptors:	3
H-Bond Donors:	4
Rings:	4
Aromatic rings:	2
Anionic atoms:	0
Cationic atoms:	1
Rule of Five Violation:	0
Rotatable Bonds:	7

Mass center Coordinates

X	Y	Z
26.8287	19.2409	26.3066

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
F23	CG	GLU- 116	4.35	0	Hydrophobic	false
C3	CG	GLU- 116	3.57	0	Hydrophobic	false
C4	CB	GLU- 116	3.53	0	Hydrophobic	false
C12	CD	ARG- 119	4.35	0	Hydrophobic	false
C13	CG	ARG- 119	4.1	0	Hydrophobic	false
C18	CD	ARG- 119	3.45	0	Hydrophobic	false
O29	N	ARG- 119	3.39	126.17	H-Bond (Protein Donor)	false
C20	CB	TRP- 127	3.82	0	Hydrophobic	false
C19	CB	ASP- 130	4.34	0	Hydrophobic	false
C19	CB	ALA- 133	3.54	0	Hydrophobic	false
C3	CD1	ILE- 136	4.09	0	Hydrophobic	false
C4	CG2	ILE- 136	4.05	0	Hydrophobic	false
C16	CG	PRO- 137	4.15	0	Hydrophobic	false
C20	CB	PRO- 137	3.48	0	Hydrophobic	false
F23	CD2	LEU- 160	3.44	0	Hydrophobic	false
F25	CD2	LEU- 172	4.05	0	Hydrophobic	false
C12	CE1	TYR- 211	3.6	0	Hydrophobic	false
C21	CD1	LEU- 214	4.14	0	Hydrophobic	false
F25	CD2	LEU- 214	3.94	0	Hydrophobic	false
C3	CD2	LEU- 214	3.65	0	Hydrophobic	false
C6	CB	LEU- 214	3.61	0	Hydrophobic	false
C10	CB	LEU- 214	4.03	0	Hydrophobic	false
C5	CB	ALA- 218	4.42	0	Hydrophobic	false
C10	CB	ALA- 218	4.42	0	Hydrophobic	false
C14	CB	ALA- 218	3.95	0	Hydrophobic	false
F24	CD	ARG- 221	4.02	0	Hydrophobic	false
F23	CD2	PHE- 239	3.95	0	Hydrophobic	false
F25	CE2	PHE- 239	3.82	0	Hydrophobic	false