scPDB - 2x2r entry

Protein Data Bank Entry:

PDB ID : 2x2r

Resolution :2.200 Å

Experimental Method : X-ray

Deposition Date : 2010-01-15

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:	7.120	7.120	7.120	0.000	7.120	1

List of CHEMBLId :

CHEMBL1688930

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:	30.765
Number of residues:	30
Including
Standard Amino Acids:	29
Non Standard Amino Acids:	0
Water Molecules:	1
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.778	361.125

% Hydrophobic	% Polar
53.27	46.73
According to VolSite

Ligand :

HET Code:	X2O
Formula:	C20H25NO2S
Molecular weight:	343.483 g/mol
DrugBank ID:	-
Buried Surface Area:	60.51 %
Polar Surface area:	93.07 Å2

Number of
H-Bond Acceptors:	3
H-Bond Donors:	1
Rings:	2
Aromatic rings:	2
Anionic atoms:	1
Cationic atoms:	1
Rule of Five Violation:	0
Rotatable Bonds:	8

Mass center Coordinates

X	Y	Z
53.8209	11.7729	0.797833

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
CAF	CG	GLU- 116	4.1	0	Hydrophobic	false
SAR	CB	GLU- 116	4.45	0	Hydrophobic	false
CAI	CB	GLU- 116	3.71	0	Hydrophobic	false
N	OE1	GLU- 116	3.03	165.4	H-Bond (Ligand Donor)	false
N	OE1	GLU- 116	3.03	0	Ionic (Ligand Cationic)	false
N	O	GLY- 117	2.8	158.15	H-Bond (Ligand Donor)	false
CAP	CG	ARG- 119	3.51	0	Hydrophobic	false
CAJ	CD	ARG- 119	3.61	0	Hydrophobic	false
CAG	CB	TRP- 127	4.15	0	Hydrophobic	false
CAG	CB	ALA- 133	3.74	0	Hydrophobic	false
CAI	CG2	ILE- 136	3.98	0	Hydrophobic	false
CAM	CG	PRO- 137	4.44	0	Hydrophobic	false
CAK	CB	PRO- 137	3.38	0	Hydrophobic	false
CAO	CG	PRO- 137	4.05	0	Hydrophobic	false
CAG	CG	PRO- 137	3.83	0	Hydrophobic	false
CAB	CE2	TYR- 211	3.95	0	Hydrophobic	false
CAA	CZ	TYR- 211	4.14	0	Hydrophobic	false
CAF	CD2	LEU- 214	3.8	0	Hydrophobic	false
CAB	CB	LEU- 214	3.92	0	Hydrophobic	false
CAI	CD1	LEU- 214	4.01	0	Hydrophobic	false
CAO	CD1	LEU- 214	3.87	0	Hydrophobic	false
CAL	CB	LEU- 214	3.61	0	Hydrophobic	false
CAB	CB	GLU- 215	4.38	0	Hydrophobic	false
CAL	CB	ALA- 218	4.12	0	Hydrophobic	false
CB	CB	ALA- 218	4.43	0	Hydrophobic	false
O	CZ	ARG- 221	3.8	0	Ionic (Protein Cationic)	false
O	NH2	ARG- 221	2.99	134.69	H-Bond (Protein Donor)	false
OXT	O	HOH- 2280	2.81	153.78	H-Bond (Protein Donor)	false