scPDB - 4as7 entry

Protein Data Bank Entry:

PDB ID : 4as7

Resolution :2.400 Å

Experimental Method : X-ray

Deposition Date : 2012-04-29

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:	9.300	9.300	9.300	0.000	9.300	1

List of CHEMBLId :

CHEMBL2325429

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:	23.206
Number of residues:	37
Including
Standard Amino Acids:	37
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.491	583.875

% Hydrophobic	% Polar
45.66	54.34
According to VolSite

Ligand :

HET Code:	6LX
Formula:	C31H34ClN2O3
Molecular weight:	518.066 g/mol
DrugBank ID:	-
Buried Surface Area:	70.93 %
Polar Surface area:	74.25 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:	2
Rotatable Bonds:	9

Mass center Coordinates

X	Y	Z
47.7649	8.81811	-2.14665

Binding mode :

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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
NBE	OE1	GLU- 116	2.71	176.51	H-Bond (Ligand Donor)	false
NBE	OE1	GLU- 116	2.71	0	Ionic (Ligand Cationic)	false
CBB	CB	GLU- 116	4.35	0	Hydrophobic	false
CAQ	CG	GLU- 116	3.58	0	Hydrophobic	false
CAY	CB	ARG- 119	3.81	0	Hydrophobic	false
CAZ	CB	TRP- 127	4.12	0	Hydrophobic	false
CBI	CB	TRP- 127	3.99	0	Hydrophobic	false
CBJ	CE3	TRP- 127	3.31	0	Hydrophobic	false
CAZ	CB	ASP- 130	3.61	0	Hydrophobic	false
CAQ	CD1	ILE- 136	4.29	0	Hydrophobic	false
CBH	CG2	ILE- 136	4.37	0	Hydrophobic	false
CBB	CG	PRO- 137	3.9	0	Hydrophobic	false
CBH	CB	PRO- 137	3.73	0	Hydrophobic	false
CLA	CD2	LEU- 160	3.26	0	Hydrophobic	false
CLA	CD1	LEU- 171	4.26	0	Hydrophobic	false
CBK	CG2	VAL- 210	4.17	0	Hydrophobic	false
CAB	CE2	TYR- 211	4.29	0	Hydrophobic	false
CAA	CD2	TYR- 211	4.28	0	Hydrophobic	false
CAC	CZ	TYR- 211	4.31	0	Hydrophobic	false
CAA	CB	LEU- 214	3.61	0	Hydrophobic	false
CAF	CB	LEU- 214	4.16	0	Hydrophobic	false
CAP	CD2	LEU- 214	3.89	0	Hydrophobic	false
CAR	CD1	LEU- 214	3.9	0	Hydrophobic	false
CBH	CD1	LEU- 214	3.71	0	Hydrophobic	false
CAA	CB	GLU- 215	4.32	0	Hydrophobic	false
CAC	CB	GLU- 215	3.88	0	Hydrophobic	false
CAF	CB	ALA- 218	3.89	0	Hydrophobic	false
CLA	CD	ARG- 221	4.03	0	Hydrophobic	false