scPDB - 4ji9 entry

Protein Data Bank Entry:

PDB ID : 4ji9

Resolution :2.400 Å

Experimental Method : X-ray

Deposition Date : 2013-03-05

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Tyrosine-protein kinase JAK2
ID:	JAK2_HUMAN
AC:	O60674
Organism:	Homo sapiens
Reign:	Eukaryota
TaxID:	9606
EC Number:	/

Chains:

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

Ligand binding site composition:

B-Factor:	34.826
Number of residues:	36
Including
Standard Amino Acids:	34
Non Standard Amino Acids:	0
Water Molecules:	2
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.182	1113.750

% Hydrophobic	% Polar
39.09	60.91
According to VolSite

Ligand :

HET Code:	1M3
Formula:	C26H36N7O2S
Molecular weight:	510.675 g/mol
DrugBank ID:	-
Buried Surface Area:	54.53 %
Polar Surface area:	112.07 Å2

Number of
H-Bond Acceptors:	7
H-Bond Donors:	4
Rings:	4
Aromatic rings:	3
Anionic atoms:	0
Cationic atoms:	1
Rule of Five Violation:	1
Rotatable Bonds:	8

Mass center Coordinates

X	Y	Z
57.8314	9.40494	5.233

Binding mode :

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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
C19	CB	LEU- 855	3.85	0	Hydrophobic	false
C6	CD1	LEU- 855	3.64	0	Hydrophobic	false
C8	CD2	LEU- 855	3.8	0	Hydrophobic	false
C19	CB	VAL- 863	4.43	0	Hydrophobic	false
C22	CG2	VAL- 863	4.22	0	Hydrophobic	false
C2	CG1	VAL- 863	4.48	0	Hydrophobic	false
C18	CG1	VAL- 863	3.98	0	Hydrophobic	false
C24	CG2	VAL- 863	3.96	0	Hydrophobic	false
C2	CB	ALA- 880	3.69	0	Hydrophobic	false
C5	CG2	VAL- 911	3.82	0	Hydrophobic	false
C5	SD	MET- 929	3.72	0	Hydrophobic	false
C7	CE1	TYR- 931	3.49	0	Hydrophobic	false
N2	N	LEU- 932	3.06	177.18	H-Bond (Protein Donor)	false
N4	O	LEU- 932	3.02	120.1	H-Bond (Ligand Donor)	false
C17	CD2	LEU- 983	4.17	0	Hydrophobic	false
C11	CD2	LEU- 983	4.41	0	Hydrophobic	false
C2	CD1	LEU- 983	3.28	0	Hydrophobic	false
N1	O	HOH- 1302	3.39	140.07	H-Bond (Ligand Donor)	false