scPDB - 2qkr entry

Protein Data Bank Entry:

PDB ID : 2qkr

Resolution :2.600 Å

Experimental Method : X-ray

Deposition Date : 2007-07-11

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Cdc2-like CDK2/CDC28 like protein kinase
ID:	Q5CRJ8_CRYPI
AC:	Q5CRJ8
Organism:	Cryptosporidium parvum
Reign:	Eukaryota
TaxID:	353152
EC Number:	/

Chains:

Chain Name:	Percentage of Residues within binding site
A	100 %

Ligand binding site composition:

B-Factor:	72.672
Number of residues:	22
Including
Standard Amino Acids:	22
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.514	722.250

% Hydrophobic	% Polar
42.06	57.94
According to VolSite

Ligand :

HET Code:	IXM
Formula:	C16H11N3O2
Molecular weight:	277.277 g/mol
DrugBank ID:	DB02052
Buried Surface Area:	59.06 %
Polar Surface area:	73.72 Å2

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

Mass center Coordinates

X	Y	Z
21.9764	2.44219	14.5445

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
C1	CG2	VAL- 29	3.8	0	Hydrophobic	false
C9	CB	VAL- 29	3.36	0	Hydrophobic	false
O39	OE1	GLU- 31	3.05	134.71	H-Bond (Ligand Donor)	false
C21	CG2	VAL- 37	4.31	0	Hydrophobic	false
C22	CG1	VAL- 37	4.01	0	Hydrophobic	false
C18	CB	ALA- 49	4.4	0	Hydrophobic	false
C21	CD	LYS- 51	4.46	0	Hydrophobic	false
C19	CG2	VAL- 82	4.12	0	Hydrophobic	false
C19	CB	PHE- 98	3.77	0	Hydrophobic	false
N16	O	GLU- 99	3.32	162	H-Bond (Ligand Donor)	false
N4	O	MET- 101	3.05	129.2	H-Bond (Ligand Donor)	false
O23	N	MET- 101	2.6	140.15	H-Bond (Protein Donor)	false
C19	CD1	LEU- 151	3.65	0	Hydrophobic	false
C20	CB	ALA- 161	4.49	0	Hydrophobic	false