scPDB - 4a5y entry

Protein Data Bank Entry:

PDB ID : 4a5y

Resolution :2.450 Å

Experimental Method : X-ray

Deposition Date : 2011-10-29

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:	8.600	8.620	8.620	0.020	8.640	2

List of CHEMBLId :

CHEMBL228814

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:	43.380
Number of residues:	36
Including
Standard Amino Acids:	36
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.764	799.875

% Hydrophobic	% Polar
46.84	53.16
According to VolSite

Ligand :

HET Code:	G7X
Formula:	C30H34ClN4O2
Molecular weight:	518.070 g/mol
DrugBank ID:	DB06188
Buried Surface Area:	73.1 %
Polar Surface area:	80.62 Å2

Number of
H-Bond Acceptors:	3
H-Bond Donors:	1
Rings:	4
Aromatic rings:	3
Anionic atoms:	0
Cationic atoms:	1
Rule of Five Violation:	1
Rotatable Bonds:	9

Mass center Coordinates

X	Y	Z
13.5227	42.1535	44.3252

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
NBE	OE1	GLU- 116	2.88	148.86	H-Bond (Ligand Donor)	false
NBE	OE1	GLU- 116	2.88	0	Ionic (Ligand Cationic)	false
CBB	CB	GLU- 116	4.46	0	Hydrophobic	false
CAQ	CG	GLU- 116	3.75	0	Hydrophobic	false
CAO	CB	ARG- 119	3.93	0	Hydrophobic	false
CBK	CB	TRP- 127	3.86	0	Hydrophobic	false
CBJ	CE3	TRP- 127	3.46	0	Hydrophobic	false
CAZ	CB	TRP- 127	3.46	0	Hydrophobic	false
CAZ	CB	ASP- 130	3.92	0	Hydrophobic	false
CAZ	CB	ALA- 133	3.95	0	Hydrophobic	false
CAQ	CD1	ILE- 136	4.19	0	Hydrophobic	false
CBF	CG2	ILE- 136	4.32	0	Hydrophobic	false
CBB	CG	PRO- 137	4	0	Hydrophobic	false
CBI	CB	PRO- 137	3.56	0	Hydrophobic	false
CAP	CD2	LEU- 160	3.73	0	Hydrophobic	false
CLD	CD1	LEU- 171	4.48	0	Hydrophobic	false
CBI	CG1	VAL- 210	4.2	0	Hydrophobic	false
CAA	CZ	TYR- 211	3.78	0	Hydrophobic	false
CAC	CD2	TYR- 211	3.85	0	Hydrophobic	false
CAC	CB	LEU- 214	3.76	0	Hydrophobic	false
CAF	CB	LEU- 214	4.21	0	Hydrophobic	false
CAR	CD1	LEU- 214	4.3	0	Hydrophobic	false
CAP	CD2	LEU- 214	4.18	0	Hydrophobic	false
CBF	CD1	LEU- 214	3.67	0	Hydrophobic	false
CAA	CG	GLU- 215	3.87	0	Hydrophobic	false
CAC	CB	GLU- 215	4.48	0	Hydrophobic	false
CBC	CB	ALA- 218	4.45	0	Hydrophobic	false
CAF	CB	ALA- 218	3.96	0	Hydrophobic	false
CLD	CD	ARG- 221	4.15	0	Hydrophobic	false