scPDB - 3zcw entry

Protein Data Bank Entry:

PDB ID : 3zcw

Resolution :1.690 Å

Experimental Method : X-ray

Deposition Date : 2012-11-23

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:	29.273
Number of residues:	35
Including
Standard Amino Acids:	33
Non Standard Amino Acids:	0
Water Molecules:	2
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.304	1120.500

% Hydrophobic	% Polar
54.22	45.78
According to VolSite

Ligand :

HET Code:	4A2
Formula:	C23H16F4N3O3
Molecular weight:	458.385 g/mol
DrugBank ID:	-
Buried Surface Area:	64.46 %
Polar Surface area:	76.99 Å2

Number of
H-Bond Acceptors:	6
H-Bond Donors:	1
Rings:	4
Aromatic rings:	3
Anionic atoms:	1
Cationic atoms:	0
Rule of Five Violation:	0
Rotatable Bonds:	6

Mass center Coordinates

X	Y	Z
-0.927939	10.8496	29.7928

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
CAE	CB	GLU- 116	3.89	0	Hydrophobic	false
CAD	CG	GLU- 116	3.56	0	Hydrophobic	false
FAA	CD1	ILE- 136	3.46	0	Hydrophobic	false
FAB	CB	ILE- 136	3.59	0	Hydrophobic	false
CAC	CG2	ILE- 136	3.89	0	Hydrophobic	false
CAH	CD2	LEU- 160	3.67	0	Hydrophobic	false
CAO	CD2	LEU- 160	3.71	0	Hydrophobic	false
CAR	CD2	LEU- 171	4.27	0	Hydrophobic	false
CAQ	CD1	LEU- 171	3.66	0	Hydrophobic	false
CAW	CD2	LEU- 172	3.8	0	Hydrophobic	false
CAM	CG2	ILE- 213	3.71	0	Hydrophobic	false
CAE	CD2	LEU- 214	4.06	0	Hydrophobic	false
FAB	CD2	LEU- 214	3.36	0	Hydrophobic	false
CAW	CB	LYS- 216	4.18	0	Hydrophobic	false
CAX	CG	LYS- 220	4.16	0	Hydrophobic	false
FBF	CB	LYS- 220	3.67	0	Hydrophobic	false
DuAr	CZ	ARG- 221	3.67	15.36	Pi/Cation	false
CAK	CG	ARG- 221	3.83	0	Hydrophobic	false
CBD	CD	ARG- 221	3.68	0	Hydrophobic	false
FBF	CB	ALA- 224	3.87	0	Hydrophobic	false
CAU	CB	ALA- 224	3.82	0	Hydrophobic	false
CAU	CB	MET- 228	4.3	0	Hydrophobic	false
CAU	CB	SER- 232	3.9	0	Hydrophobic	false
CAR	CB	SER- 232	4.42	0	Hydrophobic	false
FAA	CD2	PHE- 239	3.81	0	Hydrophobic	false
FAG	CE2	PHE- 239	3.59	0	Hydrophobic	false
OAL	O	HOH- 2277	3.03	155.87	H-Bond (Protein Donor)	false