scPDB - 2cmw entry

Protein Data Bank Entry:

PDB ID : 2cmw

Resolution :1.750 Å

Experimental Method : X-ray

Deposition Date : 2006-05-15

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Casein kinase I isoform gamma-1
ID:	KC1G1_HUMAN
AC:	Q9HCP0
Organism:	Homo sapiens
Reign:	Eukaryota
TaxID:	9606
EC Number:	2.7.11.1

Chains:

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

Ligand binding site composition:

B-Factor:	32.834
Number of residues:	31
Including
Standard Amino Acids:	30
Non Standard Amino Acids:	0
Water Molecules:	1
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.218	749.250

% Hydrophobic	% Polar
50.45	49.55
According to VolSite

Ligand :

HET Code:	OLP
Formula:	C16H19ClN6O
Molecular weight:	346.815 g/mol
DrugBank ID:	DB08325
Buried Surface Area:	57.4 %
Polar Surface area:	86.83 Å2

Number of
H-Bond Acceptors:	6
H-Bond Donors:	3
Rings:	3
Aromatic rings:	2
Anionic atoms:	0
Cationic atoms:	0
Rule of Five Violation:	0
Rotatable Bonds:	5

Mass center Coordinates

X	Y	Z
29.3558	46.5352	5.58779

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
OAC	O	ILE- 50	2.74	161.14	H-Bond (Ligand Donor)	false
CAG	CD2	LEU- 58	4.46	0	Hydrophobic	false
CAA	CD1	LEU- 58	3.98	0	Hydrophobic	false
CAJ	CD2	LEU- 58	3.85	0	Hydrophobic	false
CAA	CB	ALA- 71	4.37	0	Hydrophobic	false
CAB	CG	PRO- 102	4.05	0	Hydrophobic	false
CAB	CD1	LEU- 118	3.64	0	Hydrophobic	false
CAA	CD2	LEU- 118	3.83	0	Hydrophobic	false
N6	O	LEU- 121	3.06	132.54	H-Bond (Ligand Donor)	false
N7	N	LEU- 121	2.9	162.79	H-Bond (Protein Donor)	false
CAB	CD1	LEU- 121	4.23	0	Hydrophobic	false
CL	CB	PRO- 123	4.18	0	Hydrophobic	false
CAW	CD1	ILE- 186	4.31	0	Hydrophobic	false
CAB	CG2	ILE- 186	3.7	0	Hydrophobic	false
CL	CB	PRO- 334	3.71	0	Hydrophobic	false
CAH	CB	PRO- 336	3.68	0	Hydrophobic	false