scPDB - 4jin entry

Protein Data Bank Entry:

PDB ID : 4jin

Resolution :2.100 Å

Experimental Method : X-ray

Deposition Date : 2013-03-06

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	RIO-type serine/threonine-protein kinase Rio1
ID:	RIO1_ARCFU
AC:	O28471
Organism:	Archaeoglobus fulgidus
Reign:	Archaea
TaxID:	224325
EC Number:	2.7.11.1

Chains:

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

Ligand binding site composition:

B-Factor:	46.597
Number of residues:	30
Including
Standard Amino Acids:	28
Non Standard Amino Acids:	0
Water Molecules:	2
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.128	509.625

% Hydrophobic	% Polar
47.68	52.32
According to VolSite

Ligand :

HET Code:	1L7
Formula:	C16H13N3O
Molecular weight:	263.294 g/mol
DrugBank ID:	-
Buried Surface Area:	63.4 %
Polar Surface area:	65.78 Å2

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

Mass center Coordinates

X	Y	Z
10.5971	-2.48975	7.7334

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
C06	CG2	ILE- 55	4.22	0	Hydrophobic	false
O20	OG	SER- 56	2.87	159.06	H-Bond (Protein Donor)	false
C15	CB	ALA- 61	4.28	0	Hydrophobic	false
C15	CG2	VAL- 63	4.18	0	Hydrophobic	false
C03	CB	ALA- 78	3.77	0	Hydrophobic	false
N12	NZ	LYS- 80	2.86	169.03	H-Bond (Protein Donor)	false
DuAr	NZ	LYS- 80	3.88	170.11	Pi/Cation	false
C03	CG	PRO- 135	3.79	0	Hydrophobic	false
C03	SD	MET- 147	3.98	0	Hydrophobic	false
C01	CB	ILE- 150	3.72	0	Hydrophobic	false
C02	CG1	ILE- 150	3.38	0	Hydrophobic	false
C06	CE	MET- 203	3.98	0	Hydrophobic	false
C04	CB	ILE- 211	4.49	0	Hydrophobic	false
C19	CB	ASP- 212	3.81	0	Hydrophobic	false