scPDB - 4hge entry

Protein Data Bank Entry:

PDB ID : 4hge

Resolution :2.300 Å

Experimental Method : X-ray

Deposition Date : 2012-10-08

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:	7.920	7.920	7.920	0.000	7.920	1

List of CHEMBLId :

CHEMBL2178806

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
B	100 %

Ligand binding site composition:

B-Factor:	25.059
Number of residues:	28
Including
Standard Amino Acids:	28
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.194	985.500

% Hydrophobic	% Polar
51.71	48.29
According to VolSite

Ligand :

HET Code:	15V
Formula:	C17H13ClN6O
Molecular weight:	352.778 g/mol
DrugBank ID:	-
Buried Surface Area:	64.24 %
Polar Surface area:	77.11 Å2

Number of
H-Bond Acceptors:	4
H-Bond Donors:	1
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
57.1074	22.1629	-37.0009

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
C17	CG2	VAL- 863	4.06	0	Hydrophobic	false
C15	CG2	VAL- 863	3.76	0	Hydrophobic	false
C16	CG2	VAL- 863	3.54	0	Hydrophobic	false
N3	N	LEU- 932	3.03	173.25	H-Bond (Protein Donor)	false
C13	CD2	LEU- 983	4.03	0	Hydrophobic	false
C15	CB	ASP- 994	3.99	0	Hydrophobic	false