scPDB - 3c0i entry

Protein Data Bank Entry:

PDB ID : 3c0i

Resolution :1.850 Å

Experimental Method : X-ray

Deposition Date : 2008-01-20

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Peripheral plasma membrane protein CASK
ID:	CSKP_HUMAN
AC:	O14936
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:	34.236
Number of residues:	31
Including
Standard Amino Acids:	31
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.020	691.875

% Hydrophobic	% Polar
55.61	44.39
According to VolSite

Ligand :

HET Code:	3AM
Formula:	C10H12N5O7P
Molecular weight:	345.205 g/mol
DrugBank ID:	-
Buried Surface Area:	54.98 %
Polar Surface area:	201.54 Å2

Number of
H-Bond Acceptors:	11
H-Bond Donors:	3
Rings:	3
Aromatic rings:	2
Anionic atoms:	2
Cationic atoms:	0
Rule of Five Violation:	1
Rotatable Bonds:	4

Mass center Coordinates

X	Y	Z
-1.99691	20.723	2.98961

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
C1'	CG1	VAL- 26	4.27	0	Hydrophobic	false
C4'	CG2	VAL- 26	3.81	0	Hydrophobic	false
C5'	CG1	VAL- 26	4.41	0	Hydrophobic	false
O1P	NZ	LYS- 41	3.73	0	Ionic (Protein Cationic)	false
O3P	NZ	LYS- 41	2.95	0	Ionic (Protein Cationic)	false
O3P	NZ	LYS- 41	2.95	170.75	H-Bond (Protein Donor)	false
C5'	CB	LYS- 41	4.42	0	Hydrophobic	false
C5'	CD1	PHE- 91	3.3	0	Hydrophobic	false
N6	O	MET- 94	2.9	144.72	H-Bond (Ligand Donor)	false
N1	N	MET- 94	2.98	166.35	H-Bond (Protein Donor)	false
C2'	CD1	LEU- 148	4.35	0	Hydrophobic	false