scPDB - 2jc6 entry

Protein Data Bank Entry:

PDB ID : 2jc6

Resolution :2.300 Å

Experimental Method : X-ray

Deposition Date : 2006-12-19

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Calcium/calmodulin-dependent protein kinase type 1D
ID:	KCC1D_HUMAN
AC:	Q8IU85
Organism:	Homo sapiens
Reign:	Eukaryota
TaxID:	9606
EC Number:	2.7.11.17

Chains:

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

Ligand binding site composition:

B-Factor:	8.670
Number of residues:	23
Including
Standard Amino Acids:	23
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.185	756.000

% Hydrophobic	% Polar
60.71	39.29
According to VolSite

Ligand :

HET Code:	QPP
Formula:	C18H15N5
Molecular weight:	301.345 g/mol
DrugBank ID:	DB08454
Buried Surface Area:	53.19 %
Polar Surface area:	66.48 Å2

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

Mass center Coordinates

X	Y	Z
-12.9432	-83.5263	-38.1914

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
CAA	CD2	LEU- 29	4.17	0	Hydrophobic	false
CAP	CB	LEU- 29	3.85	0	Hydrophobic	false
C5	CD1	LEU- 29	3.77	0	Hydrophobic	false
CAK	CG1	VAL- 37	4.21	0	Hydrophobic	false
CAL	CB	VAL- 37	4.09	0	Hydrophobic	false
CAW	CG1	VAL- 82	4.29	0	Hydrophobic	false
CAW	CE	MET- 98	3.7	0	Hydrophobic	false
NAT	O	GLN- 99	2.9	142.63	H-Bond (Ligand Donor)	false
CAD	CD1	LEU- 100	4.13	0	Hydrophobic	false
NAQ	O	VAL- 101	2.97	135.55	H-Bond (Ligand Donor)	false
NAS	N	VAL- 101	3.09	167.06	H-Bond (Protein Donor)	false
CAC	CB	SER- 102	4.2	0	Hydrophobic	false
CAW	CB	SER- 164	4.39	0	Hydrophobic	false
CAN	CB	TRP- 306	4.17	0	Hydrophobic	false
CAM	CB	ALA- 309	3.41	0	Hydrophobic	false